diff --git a/.buildinfo b/.buildinfo
index e23254b2..f95bf9a8 100644
--- a/.buildinfo
+++ b/.buildinfo
@@ -1,4 +1,4 @@
 # Sphinx build info version 1
 # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
-config: 55ab9dd0aee58c8003d241e18fd93025
+config: 61ec775b48c9e776b277993bae85eb51
 tags: 645f666f9bcd5a90fca523b33c5a78b7
diff --git a/_sources/api/momentGW.base.rst.txt b/_sources/api/momentGW.base.rst.txt
new file mode 100644
index 00000000..79c37807
--- /dev/null
+++ b/_sources/api/momentGW.base.rst.txt
@@ -0,0 +1,7 @@
+momentGW.base module
+====================
+
+.. automodule:: momentGW.base
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.bse.rst.txt b/_sources/api/momentGW.bse.rst.txt
new file mode 100644
index 00000000..d59ae2ff
--- /dev/null
+++ b/_sources/api/momentGW.bse.rst.txt
@@ -0,0 +1,7 @@
+momentGW.bse module
+===================
+
+.. automodule:: momentGW.bse
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.energy.rst.txt b/_sources/api/momentGW.energy.rst.txt
new file mode 100644
index 00000000..090430e8
--- /dev/null
+++ b/_sources/api/momentGW.energy.rst.txt
@@ -0,0 +1,7 @@
+momentGW.energy module
+======================
+
+.. automodule:: momentGW.energy
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.evgw.rst.txt b/_sources/api/momentGW.evgw.rst.txt
new file mode 100644
index 00000000..d797a44b
--- /dev/null
+++ b/_sources/api/momentGW.evgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.evgw module
+====================
+
+.. automodule:: momentGW.evgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.fock.rst.txt b/_sources/api/momentGW.fock.rst.txt
new file mode 100644
index 00000000..3f5543bc
--- /dev/null
+++ b/_sources/api/momentGW.fock.rst.txt
@@ -0,0 +1,7 @@
+momentGW.fock module
+====================
+
+.. automodule:: momentGW.fock
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.fsgw.rst.txt b/_sources/api/momentGW.fsgw.rst.txt
new file mode 100644
index 00000000..e8b3806b
--- /dev/null
+++ b/_sources/api/momentGW.fsgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.fsgw module
+====================
+
+.. automodule:: momentGW.fsgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.gw.rst.txt b/_sources/api/momentGW.gw.rst.txt
new file mode 100644
index 00000000..08a63680
--- /dev/null
+++ b/_sources/api/momentGW.gw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.gw module
+==================
+
+.. automodule:: momentGW.gw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.ints.rst.txt b/_sources/api/momentGW.ints.rst.txt
new file mode 100644
index 00000000..5a14722c
--- /dev/null
+++ b/_sources/api/momentGW.ints.rst.txt
@@ -0,0 +1,7 @@
+momentGW.ints module
+====================
+
+.. automodule:: momentGW.ints
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.logging.rst.txt b/_sources/api/momentGW.logging.rst.txt
new file mode 100644
index 00000000..9b725bd4
--- /dev/null
+++ b/_sources/api/momentGW.logging.rst.txt
@@ -0,0 +1,7 @@
+momentGW.logging module
+=======================
+
+.. automodule:: momentGW.logging
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.mpi_helper.rst.txt b/_sources/api/momentGW.mpi_helper.rst.txt
new file mode 100644
index 00000000..04f9aa9a
--- /dev/null
+++ b/_sources/api/momentGW.mpi_helper.rst.txt
@@ -0,0 +1,7 @@
+momentGW.mpi\_helper module
+===========================
+
+.. automodule:: momentGW.mpi_helper
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.base.rst.txt b/_sources/api/momentGW.pbc.base.rst.txt
new file mode 100644
index 00000000..e7696a0d
--- /dev/null
+++ b/_sources/api/momentGW.pbc.base.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.base module
+========================
+
+.. automodule:: momentGW.pbc.base
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.evgw.rst.txt b/_sources/api/momentGW.pbc.evgw.rst.txt
new file mode 100644
index 00000000..227514a1
--- /dev/null
+++ b/_sources/api/momentGW.pbc.evgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.evgw module
+========================
+
+.. automodule:: momentGW.pbc.evgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.fock.rst.txt b/_sources/api/momentGW.pbc.fock.rst.txt
new file mode 100644
index 00000000..2a81cd90
--- /dev/null
+++ b/_sources/api/momentGW.pbc.fock.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.fock module
+========================
+
+.. automodule:: momentGW.pbc.fock
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.fsgw.rst.txt b/_sources/api/momentGW.pbc.fsgw.rst.txt
new file mode 100644
index 00000000..6c06d7a6
--- /dev/null
+++ b/_sources/api/momentGW.pbc.fsgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.fsgw module
+========================
+
+.. automodule:: momentGW.pbc.fsgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.gw.rst.txt b/_sources/api/momentGW.pbc.gw.rst.txt
new file mode 100644
index 00000000..6ddc67e8
--- /dev/null
+++ b/_sources/api/momentGW.pbc.gw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.gw module
+======================
+
+.. automodule:: momentGW.pbc.gw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.ints.rst.txt b/_sources/api/momentGW.pbc.ints.rst.txt
new file mode 100644
index 00000000..9edfa5ba
--- /dev/null
+++ b/_sources/api/momentGW.pbc.ints.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.ints module
+========================
+
+.. automodule:: momentGW.pbc.ints
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.kpts.rst.txt b/_sources/api/momentGW.pbc.kpts.rst.txt
new file mode 100644
index 00000000..3ea0b876
--- /dev/null
+++ b/_sources/api/momentGW.pbc.kpts.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.kpts module
+========================
+
+.. automodule:: momentGW.pbc.kpts
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.qsgw.rst.txt b/_sources/api/momentGW.pbc.qsgw.rst.txt
new file mode 100644
index 00000000..607860eb
--- /dev/null
+++ b/_sources/api/momentGW.pbc.qsgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.qsgw module
+========================
+
+.. automodule:: momentGW.pbc.qsgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.rpa.rst.txt b/_sources/api/momentGW.pbc.rpa.rst.txt
new file mode 100644
index 00000000..4963bbd4
--- /dev/null
+++ b/_sources/api/momentGW.pbc.rpa.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.rpa module
+=======================
+
+.. automodule:: momentGW.pbc.rpa
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.rst.txt b/_sources/api/momentGW.pbc.rst.txt
index 28dcf6a0..d39f2835 100644
--- a/_sources/api/momentGW.pbc.rst.txt
+++ b/_sources/api/momentGW.pbc.rst.txt
@@ -12,101 +12,21 @@ Subpackages
 Submodules
 ----------
 
-momentGW.pbc.base module
-------------------------
-
-.. automodule:: momentGW.pbc.base
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.evgw module
-------------------------
-
-.. automodule:: momentGW.pbc.evgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.fock module
-------------------------
-
-.. automodule:: momentGW.pbc.fock
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.fsgw module
-------------------------
-
-.. automodule:: momentGW.pbc.fsgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.gw module
-----------------------
-
-.. automodule:: momentGW.pbc.gw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.ints module
-------------------------
-
-.. automodule:: momentGW.pbc.ints
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.kpts module
-------------------------
-
-.. automodule:: momentGW.pbc.kpts
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.qsgw module
-------------------------
-
-.. automodule:: momentGW.pbc.qsgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.rpa module
------------------------
-
-.. automodule:: momentGW.pbc.rpa
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.scgw module
-------------------------
-
-.. automodule:: momentGW.pbc.scgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.tda module
------------------------
-
-.. automodule:: momentGW.pbc.tda
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.thc module
------------------------
+.. toctree::
+   :maxdepth: 4
 
-.. automodule:: momentGW.pbc.thc
-   :members:
-   :undoc-members:
-   :show-inheritance:
+   momentGW.pbc.base
+   momentGW.pbc.evgw
+   momentGW.pbc.fock
+   momentGW.pbc.fsgw
+   momentGW.pbc.gw
+   momentGW.pbc.ints
+   momentGW.pbc.kpts
+   momentGW.pbc.qsgw
+   momentGW.pbc.rpa
+   momentGW.pbc.scgw
+   momentGW.pbc.tda
+   momentGW.pbc.thc
 
 Module contents
 ---------------
diff --git a/_sources/api/momentGW.pbc.scgw.rst.txt b/_sources/api/momentGW.pbc.scgw.rst.txt
new file mode 100644
index 00000000..55550b71
--- /dev/null
+++ b/_sources/api/momentGW.pbc.scgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.scgw module
+========================
+
+.. automodule:: momentGW.pbc.scgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.tda.rst.txt b/_sources/api/momentGW.pbc.tda.rst.txt
new file mode 100644
index 00000000..31f41fc6
--- /dev/null
+++ b/_sources/api/momentGW.pbc.tda.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.tda module
+=======================
+
+.. automodule:: momentGW.pbc.tda
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.thc.rst.txt b/_sources/api/momentGW.pbc.thc.rst.txt
new file mode 100644
index 00000000..48bd1e3d
--- /dev/null
+++ b/_sources/api/momentGW.pbc.thc.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.thc module
+=======================
+
+.. automodule:: momentGW.pbc.thc
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.uhf.base.rst.txt b/_sources/api/momentGW.pbc.uhf.base.rst.txt
new file mode 100644
index 00000000..f5fb2180
--- /dev/null
+++ b/_sources/api/momentGW.pbc.uhf.base.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.uhf.base module
+============================
+
+.. automodule:: momentGW.pbc.uhf.base
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.uhf.evgw.rst.txt b/_sources/api/momentGW.pbc.uhf.evgw.rst.txt
new file mode 100644
index 00000000..49cda75e
--- /dev/null
+++ b/_sources/api/momentGW.pbc.uhf.evgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.uhf.evgw module
+============================
+
+.. automodule:: momentGW.pbc.uhf.evgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.uhf.fock.rst.txt b/_sources/api/momentGW.pbc.uhf.fock.rst.txt
new file mode 100644
index 00000000..87837acf
--- /dev/null
+++ b/_sources/api/momentGW.pbc.uhf.fock.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.uhf.fock module
+============================
+
+.. automodule:: momentGW.pbc.uhf.fock
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.uhf.fsgw.rst.txt b/_sources/api/momentGW.pbc.uhf.fsgw.rst.txt
new file mode 100644
index 00000000..68e8f0f5
--- /dev/null
+++ b/_sources/api/momentGW.pbc.uhf.fsgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.uhf.fsgw module
+============================
+
+.. automodule:: momentGW.pbc.uhf.fsgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.uhf.gw.rst.txt b/_sources/api/momentGW.pbc.uhf.gw.rst.txt
new file mode 100644
index 00000000..d66cca63
--- /dev/null
+++ b/_sources/api/momentGW.pbc.uhf.gw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.uhf.gw module
+==========================
+
+.. automodule:: momentGW.pbc.uhf.gw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.uhf.ints.rst.txt b/_sources/api/momentGW.pbc.uhf.ints.rst.txt
new file mode 100644
index 00000000..9ac76584
--- /dev/null
+++ b/_sources/api/momentGW.pbc.uhf.ints.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.uhf.ints module
+============================
+
+.. automodule:: momentGW.pbc.uhf.ints
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.uhf.qsgw.rst.txt b/_sources/api/momentGW.pbc.uhf.qsgw.rst.txt
new file mode 100644
index 00000000..0c3fc8b4
--- /dev/null
+++ b/_sources/api/momentGW.pbc.uhf.qsgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.uhf.qsgw module
+============================
+
+.. automodule:: momentGW.pbc.uhf.qsgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.uhf.rst.txt b/_sources/api/momentGW.pbc.uhf.rst.txt
index 9397eabf..66b80f52 100644
--- a/_sources/api/momentGW.pbc.uhf.rst.txt
+++ b/_sources/api/momentGW.pbc.uhf.rst.txt
@@ -4,77 +4,18 @@ momentGW.pbc.uhf package
 Submodules
 ----------
 
-momentGW.pbc.uhf.base module
-----------------------------
-
-.. automodule:: momentGW.pbc.uhf.base
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.uhf.evgw module
-----------------------------
-
-.. automodule:: momentGW.pbc.uhf.evgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.uhf.fock module
-----------------------------
-
-.. automodule:: momentGW.pbc.uhf.fock
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.uhf.fsgw module
-----------------------------
-
-.. automodule:: momentGW.pbc.uhf.fsgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.uhf.gw module
---------------------------
-
-.. automodule:: momentGW.pbc.uhf.gw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.uhf.ints module
-----------------------------
-
-.. automodule:: momentGW.pbc.uhf.ints
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.uhf.qsgw module
-----------------------------
-
-.. automodule:: momentGW.pbc.uhf.qsgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.uhf.scgw module
-----------------------------
-
-.. automodule:: momentGW.pbc.uhf.scgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.pbc.uhf.tda module
----------------------------
-
-.. automodule:: momentGW.pbc.uhf.tda
-   :members:
-   :undoc-members:
-   :show-inheritance:
+.. toctree::
+   :maxdepth: 4
+
+   momentGW.pbc.uhf.base
+   momentGW.pbc.uhf.evgw
+   momentGW.pbc.uhf.fock
+   momentGW.pbc.uhf.fsgw
+   momentGW.pbc.uhf.gw
+   momentGW.pbc.uhf.ints
+   momentGW.pbc.uhf.qsgw
+   momentGW.pbc.uhf.scgw
+   momentGW.pbc.uhf.tda
 
 Module contents
 ---------------
diff --git a/_sources/api/momentGW.pbc.uhf.scgw.rst.txt b/_sources/api/momentGW.pbc.uhf.scgw.rst.txt
new file mode 100644
index 00000000..e3bf90ef
--- /dev/null
+++ b/_sources/api/momentGW.pbc.uhf.scgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.uhf.scgw module
+============================
+
+.. automodule:: momentGW.pbc.uhf.scgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.pbc.uhf.tda.rst.txt b/_sources/api/momentGW.pbc.uhf.tda.rst.txt
new file mode 100644
index 00000000..dba59bfb
--- /dev/null
+++ b/_sources/api/momentGW.pbc.uhf.tda.rst.txt
@@ -0,0 +1,7 @@
+momentGW.pbc.uhf.tda module
+===========================
+
+.. automodule:: momentGW.pbc.uhf.tda
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.qsgw.rst.txt b/_sources/api/momentGW.qsgw.rst.txt
new file mode 100644
index 00000000..afbf2ffc
--- /dev/null
+++ b/_sources/api/momentGW.qsgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.qsgw module
+====================
+
+.. automodule:: momentGW.qsgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.rpa.rst.txt b/_sources/api/momentGW.rpa.rst.txt
new file mode 100644
index 00000000..8bf113a3
--- /dev/null
+++ b/_sources/api/momentGW.rpa.rst.txt
@@ -0,0 +1,7 @@
+momentGW.rpa module
+===================
+
+.. automodule:: momentGW.rpa
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.rst.txt b/_sources/api/momentGW.rst.txt
index 7071372f..6a9a3085 100644
--- a/_sources/api/momentGW.rst.txt
+++ b/_sources/api/momentGW.rst.txt
@@ -13,133 +13,25 @@ Subpackages
 Submodules
 ----------
 
-momentGW.base module
---------------------
-
-.. automodule:: momentGW.base
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.bse module
--------------------
-
-.. automodule:: momentGW.bse
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.energy module
-----------------------
-
-.. automodule:: momentGW.energy
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.evgw module
---------------------
-
-.. automodule:: momentGW.evgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.fock module
---------------------
-
-.. automodule:: momentGW.fock
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.fsgw module
---------------------
-
-.. automodule:: momentGW.fsgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.gw module
-------------------
-
-.. automodule:: momentGW.gw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.ints module
---------------------
-
-.. automodule:: momentGW.ints
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.logging module
------------------------
-
-.. automodule:: momentGW.logging
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.mpi\_helper module
----------------------------
-
-.. automodule:: momentGW.mpi_helper
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.qsgw module
---------------------
-
-.. automodule:: momentGW.qsgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.rpa module
--------------------
-
-.. automodule:: momentGW.rpa
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.scgw module
---------------------
-
-.. automodule:: momentGW.scgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.tda module
--------------------
-
-.. automodule:: momentGW.tda
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.thc module
--------------------
-
-.. automodule:: momentGW.thc
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.util module
---------------------
+.. toctree::
+   :maxdepth: 4
 
-.. automodule:: momentGW.util
-   :members:
-   :undoc-members:
-   :show-inheritance:
+   momentGW.base
+   momentGW.bse
+   momentGW.energy
+   momentGW.evgw
+   momentGW.fock
+   momentGW.fsgw
+   momentGW.gw
+   momentGW.ints
+   momentGW.logging
+   momentGW.mpi_helper
+   momentGW.qsgw
+   momentGW.rpa
+   momentGW.scgw
+   momentGW.tda
+   momentGW.thc
+   momentGW.util
 
 Module contents
 ---------------
diff --git a/_sources/api/momentGW.scgw.rst.txt b/_sources/api/momentGW.scgw.rst.txt
new file mode 100644
index 00000000..2462212b
--- /dev/null
+++ b/_sources/api/momentGW.scgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.scgw module
+====================
+
+.. automodule:: momentGW.scgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.tda.rst.txt b/_sources/api/momentGW.tda.rst.txt
new file mode 100644
index 00000000..53854fcb
--- /dev/null
+++ b/_sources/api/momentGW.tda.rst.txt
@@ -0,0 +1,7 @@
+momentGW.tda module
+===================
+
+.. automodule:: momentGW.tda
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.thc.rst.txt b/_sources/api/momentGW.thc.rst.txt
new file mode 100644
index 00000000..d78e3b63
--- /dev/null
+++ b/_sources/api/momentGW.thc.rst.txt
@@ -0,0 +1,7 @@
+momentGW.thc module
+===================
+
+.. automodule:: momentGW.thc
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.uhf.base.rst.txt b/_sources/api/momentGW.uhf.base.rst.txt
new file mode 100644
index 00000000..3c38a351
--- /dev/null
+++ b/_sources/api/momentGW.uhf.base.rst.txt
@@ -0,0 +1,7 @@
+momentGW.uhf.base module
+========================
+
+.. automodule:: momentGW.uhf.base
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.uhf.evgw.rst.txt b/_sources/api/momentGW.uhf.evgw.rst.txt
new file mode 100644
index 00000000..0c505023
--- /dev/null
+++ b/_sources/api/momentGW.uhf.evgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.uhf.evgw module
+========================
+
+.. automodule:: momentGW.uhf.evgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.uhf.fock.rst.txt b/_sources/api/momentGW.uhf.fock.rst.txt
new file mode 100644
index 00000000..8ed1145c
--- /dev/null
+++ b/_sources/api/momentGW.uhf.fock.rst.txt
@@ -0,0 +1,7 @@
+momentGW.uhf.fock module
+========================
+
+.. automodule:: momentGW.uhf.fock
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.uhf.fsgw.rst.txt b/_sources/api/momentGW.uhf.fsgw.rst.txt
new file mode 100644
index 00000000..44c1eb7c
--- /dev/null
+++ b/_sources/api/momentGW.uhf.fsgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.uhf.fsgw module
+========================
+
+.. automodule:: momentGW.uhf.fsgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.uhf.gw.rst.txt b/_sources/api/momentGW.uhf.gw.rst.txt
new file mode 100644
index 00000000..0e9f221b
--- /dev/null
+++ b/_sources/api/momentGW.uhf.gw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.uhf.gw module
+======================
+
+.. automodule:: momentGW.uhf.gw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.uhf.ints.rst.txt b/_sources/api/momentGW.uhf.ints.rst.txt
new file mode 100644
index 00000000..c2437a15
--- /dev/null
+++ b/_sources/api/momentGW.uhf.ints.rst.txt
@@ -0,0 +1,7 @@
+momentGW.uhf.ints module
+========================
+
+.. automodule:: momentGW.uhf.ints
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.uhf.qsgw.rst.txt b/_sources/api/momentGW.uhf.qsgw.rst.txt
new file mode 100644
index 00000000..7cfc28c9
--- /dev/null
+++ b/_sources/api/momentGW.uhf.qsgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.uhf.qsgw module
+========================
+
+.. automodule:: momentGW.uhf.qsgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.uhf.rpa.rst.txt b/_sources/api/momentGW.uhf.rpa.rst.txt
new file mode 100644
index 00000000..8e6a346d
--- /dev/null
+++ b/_sources/api/momentGW.uhf.rpa.rst.txt
@@ -0,0 +1,7 @@
+momentGW.uhf.rpa module
+=======================
+
+.. automodule:: momentGW.uhf.rpa
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.uhf.rst.txt b/_sources/api/momentGW.uhf.rst.txt
index b19a965c..ea653b7a 100644
--- a/_sources/api/momentGW.uhf.rst.txt
+++ b/_sources/api/momentGW.uhf.rst.txt
@@ -4,85 +4,19 @@ momentGW.uhf package
 Submodules
 ----------
 
-momentGW.uhf.base module
-------------------------
-
-.. automodule:: momentGW.uhf.base
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.uhf.evgw module
-------------------------
-
-.. automodule:: momentGW.uhf.evgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.uhf.fock module
-------------------------
-
-.. automodule:: momentGW.uhf.fock
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.uhf.fsgw module
-------------------------
-
-.. automodule:: momentGW.uhf.fsgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.uhf.gw module
-----------------------
-
-.. automodule:: momentGW.uhf.gw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.uhf.ints module
-------------------------
-
-.. automodule:: momentGW.uhf.ints
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.uhf.qsgw module
-------------------------
-
-.. automodule:: momentGW.uhf.qsgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.uhf.rpa module
------------------------
-
-.. automodule:: momentGW.uhf.rpa
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.uhf.scgw module
-------------------------
-
-.. automodule:: momentGW.uhf.scgw
-   :members:
-   :undoc-members:
-   :show-inheritance:
-
-momentGW.uhf.tda module
------------------------
-
-.. automodule:: momentGW.uhf.tda
-   :members:
-   :undoc-members:
-   :show-inheritance:
+.. toctree::
+   :maxdepth: 4
+
+   momentGW.uhf.base
+   momentGW.uhf.evgw
+   momentGW.uhf.fock
+   momentGW.uhf.fsgw
+   momentGW.uhf.gw
+   momentGW.uhf.ints
+   momentGW.uhf.qsgw
+   momentGW.uhf.rpa
+   momentGW.uhf.scgw
+   momentGW.uhf.tda
 
 Module contents
 ---------------
diff --git a/_sources/api/momentGW.uhf.scgw.rst.txt b/_sources/api/momentGW.uhf.scgw.rst.txt
new file mode 100644
index 00000000..773b63ee
--- /dev/null
+++ b/_sources/api/momentGW.uhf.scgw.rst.txt
@@ -0,0 +1,7 @@
+momentGW.uhf.scgw module
+========================
+
+.. automodule:: momentGW.uhf.scgw
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.uhf.tda.rst.txt b/_sources/api/momentGW.uhf.tda.rst.txt
new file mode 100644
index 00000000..ad81267d
--- /dev/null
+++ b/_sources/api/momentGW.uhf.tda.rst.txt
@@ -0,0 +1,7 @@
+momentGW.uhf.tda module
+=======================
+
+.. automodule:: momentGW.uhf.tda
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/_sources/api/momentGW.util.rst.txt b/_sources/api/momentGW.util.rst.txt
new file mode 100644
index 00000000..9eee6693
--- /dev/null
+++ b/_sources/api/momentGW.util.rst.txt
@@ -0,0 +1,7 @@
+momentGW.util module
+====================
+
+.. automodule:: momentGW.util
+   :members:
+   :undoc-members:
+   :show-inheritance:
diff --git a/api/modules.html b/api/modules.html
index 5a9f1328..ba9754c6 100644
--- a/api/modules.html
+++ b/api/modules.html
@@ -39,380 +39,126 @@ <h1>momentGW<a class="headerlink" href="#momentgw" title="Link to this heading">
 <li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html">momentGW.pbc package</a><ul>
 <li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#subpackages">Subpackages</a></li>
 <li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#submodules">Submodules</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.base">momentGW.pbc.base module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.evgw">momentGW.pbc.evgw module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.fock">momentGW.pbc.fock module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.fsgw">momentGW.pbc.fsgw module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.gw">momentGW.pbc.gw module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.ints">momentGW.pbc.ints module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.kpts">momentGW.pbc.kpts module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.qsgw">momentGW.pbc.qsgw module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.rpa">momentGW.pbc.rpa module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.scgw">momentGW.pbc.scgw module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.tda">momentGW.pbc.tda module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.thc">momentGW.pbc.thc module</a></li>
 <li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc">Module contents</a></li>
 </ul>
 </li>
 <li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.html">momentGW.uhf package</a><ul>
 <li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#submodules">Submodules</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.base">momentGW.uhf.base module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.evgw">momentGW.uhf.evgw module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.fock">momentGW.uhf.fock module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.fsgw">momentGW.uhf.fsgw module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.gw">momentGW.uhf.gw module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.ints">momentGW.uhf.ints module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.qsgw">momentGW.uhf.qsgw module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.rpa">momentGW.uhf.rpa module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.scgw">momentGW.uhf.scgw module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.tda">momentGW.uhf.tda module</a></li>
 <li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf">Module contents</a></li>
 </ul>
 </li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#submodules">Submodules</a></li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.base">momentGW.base module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.base.Base"><code class="docutils literal notranslate"><span class="pre">Base</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.Base.active"><code class="docutils literal notranslate"><span class="pre">Base.active</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.Base.kernel"><code class="docutils literal notranslate"><span class="pre">Base.kernel()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.Base.mo_coeff"><code class="docutils literal notranslate"><span class="pre">Base.mo_coeff</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.Base.mo_coeff_with_frozen"><code class="docutils literal notranslate"><span class="pre">Base.mo_coeff_with_frozen</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.Base.mo_energy"><code class="docutils literal notranslate"><span class="pre">Base.mo_energy</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.Base.mo_energy_with_frozen"><code class="docutils literal notranslate"><span class="pre">Base.mo_energy_with_frozen</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.Base.mo_occ"><code class="docutils literal notranslate"><span class="pre">Base.mo_occ</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.Base.mo_occ_with_frozen"><code class="docutils literal notranslate"><span class="pre">Base.mo_occ_with_frozen</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.Base.mol"><code class="docutils literal notranslate"><span class="pre">Base.mol</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.Base.nao"><code class="docutils literal notranslate"><span class="pre">Base.nao</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.Base.nmo"><code class="docutils literal notranslate"><span class="pre">Base.nmo</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.Base.nocc"><code class="docutils literal notranslate"><span class="pre">Base.nocc</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.Base.run"><code class="docutils literal notranslate"><span class="pre">Base.run()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.Base.with_df"><code class="docutils literal notranslate"><span class="pre">Base.with_df</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.html#submodules">Submodules</a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html">momentGW.base module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base"><code class="docutils literal notranslate"><span class="pre">Base</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW"><code class="docutils literal notranslate"><span class="pre">BaseGW</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW"><code class="docutils literal notranslate"><span class="pre">BaseGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.ao2mo"><code class="docutils literal notranslate"><span class="pre">BaseGW.ao2mo()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.build_se_moments"><code class="docutils literal notranslate"><span class="pre">BaseGW.build_se_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.build_se_static"><code class="docutils literal notranslate"><span class="pre">BaseGW.build_se_static()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.compression"><code class="docutils literal notranslate"><span class="pre">BaseGW.compression</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.compression_tol"><code class="docutils literal notranslate"><span class="pre">BaseGW.compression_tol</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.diagonal_se"><code class="docutils literal notranslate"><span class="pre">BaseGW.diagonal_se</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.fock_loop"><code class="docutils literal notranslate"><span class="pre">BaseGW.fock_loop</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.fock_opts"><code class="docutils literal notranslate"><span class="pre">BaseGW.fock_opts</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.has_fock_loop"><code class="docutils literal notranslate"><span class="pre">BaseGW.has_fock_loop</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.kernel"><code class="docutils literal notranslate"><span class="pre">BaseGW.kernel()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.name"><code class="docutils literal notranslate"><span class="pre">BaseGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.npoints"><code class="docutils literal notranslate"><span class="pre">BaseGW.npoints</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.optimise_chempot"><code class="docutils literal notranslate"><span class="pre">BaseGW.optimise_chempot</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.polarizability"><code class="docutils literal notranslate"><span class="pre">BaseGW.polarizability</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.qp_energy"><code class="docutils literal notranslate"><span class="pre">BaseGW.qp_energy</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.solve_dyson"><code class="docutils literal notranslate"><span class="pre">BaseGW.solve_dyson()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.base.BaseGW.thc_opts"><code class="docutils literal notranslate"><span class="pre">BaseGW.thc_opts</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html">momentGW.bse module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.BSE"><code class="docutils literal notranslate"><span class="pre">BSE</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.cpBSE"><code class="docutils literal notranslate"><span class="pre">cpBSE</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.energy.html">momentGW.energy module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.energy.html#momentGW.energy.galitskii_migdal"><code class="docutils literal notranslate"><span class="pre">galitskii_migdal()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.energy.html#momentGW.energy.galitskii_migdal_g0"><code class="docutils literal notranslate"><span class="pre">galitskii_migdal_g0()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.energy.html#momentGW.energy.hartree_fock"><code class="docutils literal notranslate"><span class="pre">hartree_fock()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.bse">momentGW.bse module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.bse.BSE"><code class="docutils literal notranslate"><span class="pre">BSE</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.bse.BSE.ao2mo"><code class="docutils literal notranslate"><span class="pre">BSE.ao2mo()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.bse.BSE.build_dd_moment_inv"><code class="docutils literal notranslate"><span class="pre">BSE.build_dd_moment_inv()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.bse.BSE.build_dp_moments"><code class="docutils literal notranslate"><span class="pre">BSE.build_dp_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.bse.BSE.build_matvec"><code class="docutils literal notranslate"><span class="pre">BSE.build_matvec()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.bse.BSE.excitation"><code class="docutils literal notranslate"><span class="pre">BSE.excitation</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.bse.BSE.kernel"><code class="docutils literal notranslate"><span class="pre">BSE.kernel()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.bse.BSE.name"><code class="docutils literal notranslate"><span class="pre">BSE.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.bse.BSE.polarizability"><code class="docutils literal notranslate"><span class="pre">BSE.polarizability</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.bse.BSE.solve_bse"><code class="docutils literal notranslate"><span class="pre">BSE.solve_bse()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.evgw.html">momentGW.evgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW"><code class="docutils literal notranslate"><span class="pre">evGW</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.bse.cpBSE"><code class="docutils literal notranslate"><span class="pre">cpBSE</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.bse.cpBSE.build_dp_moments"><code class="docutils literal notranslate"><span class="pre">cpBSE.build_dp_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.bse.cpBSE.eta"><code class="docutils literal notranslate"><span class="pre">cpBSE.eta</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.bse.cpBSE.grid"><code class="docutils literal notranslate"><span class="pre">cpBSE.grid</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.bse.cpBSE.name"><code class="docutils literal notranslate"><span class="pre">cpBSE.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.bse.cpBSE.scale"><code class="docutils literal notranslate"><span class="pre">cpBSE.scale</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.bse.cpBSE.solve_bse"><code class="docutils literal notranslate"><span class="pre">cpBSE.solve_bse()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html">momentGW.fock module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.ChemicalPotentialError"><code class="docutils literal notranslate"><span class="pre">ChemicalPotentialError</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.FockLoop"><code class="docutils literal notranslate"><span class="pre">FockLoop</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.minimize_chempot"><code class="docutils literal notranslate"><span class="pre">minimize_chempot()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.search_chempot"><code class="docutils literal notranslate"><span class="pre">search_chempot()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.bse.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fsgw.html">momentGW.fsgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW"><code class="docutils literal notranslate"><span class="pre">fsGW</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.energy">momentGW.energy module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.energy.galitskii_migdal"><code class="docutils literal notranslate"><span class="pre">galitskii_migdal()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.energy.galitskii_migdal_g0"><code class="docutils literal notranslate"><span class="pre">galitskii_migdal_g0()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.energy.hartree_fock"><code class="docutils literal notranslate"><span class="pre">hartree_fock()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.gw.html">momentGW.gw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW"><code class="docutils literal notranslate"><span class="pre">GW</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.evgw">momentGW.evgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.evgw.evGW"><code class="docutils literal notranslate"><span class="pre">evGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.evgw.evGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">evGW.check_convergence()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.evgw.evGW.conv_logical"><code class="docutils literal notranslate"><span class="pre">evGW.conv_logical()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.evgw.evGW.conv_tol"><code class="docutils literal notranslate"><span class="pre">evGW.conv_tol</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.evgw.evGW.conv_tol_moms"><code class="docutils literal notranslate"><span class="pre">evGW.conv_tol_moms</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.evgw.evGW.damping"><code class="docutils literal notranslate"><span class="pre">evGW.damping</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.evgw.evGW.diis_space"><code class="docutils literal notranslate"><span class="pre">evGW.diis_space</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.evgw.evGW.g0"><code class="docutils literal notranslate"><span class="pre">evGW.g0</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.evgw.evGW.max_cycle"><code class="docutils literal notranslate"><span class="pre">evGW.max_cycle</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.evgw.evGW.name"><code class="docutils literal notranslate"><span class="pre">evGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.evgw.evGW.remove_unphysical_poles"><code class="docutils literal notranslate"><span class="pre">evGW.remove_unphysical_poles()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.evgw.evGW.w0"><code class="docutils literal notranslate"><span class="pre">evGW.w0</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.evgw.evGW.weight_tol"><code class="docutils literal notranslate"><span class="pre">evGW.weight_tol</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html">momentGW.ints module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.BaseIntegrals"><code class="docutils literal notranslate"><span class="pre">BaseIntegrals</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals"><code class="docutils literal notranslate"><span class="pre">Integrals</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.patch_df_loop"><code class="docutils literal notranslate"><span class="pre">patch_df_loop()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.require_compression_metric"><code class="docutils literal notranslate"><span class="pre">require_compression_metric()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.evgw.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.logging.html">momentGW.logging module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.Status"><code class="docutils literal notranslate"><span class="pre">Status</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.Table"><code class="docutils literal notranslate"><span class="pre">Table</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.dump_times"><code class="docutils literal notranslate"><span class="pre">dump_times()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.init_logging"><code class="docutils literal notranslate"><span class="pre">init_logging()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.rate"><code class="docutils literal notranslate"><span class="pre">rate()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.time"><code class="docutils literal notranslate"><span class="pre">time()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.warn"><code class="docutils literal notranslate"><span class="pre">warn()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.with_comment"><code class="docutils literal notranslate"><span class="pre">with_comment()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.with_modifiers"><code class="docutils literal notranslate"><span class="pre">with_modifiers()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.with_silent"><code class="docutils literal notranslate"><span class="pre">with_silent()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.with_status"><code class="docutils literal notranslate"><span class="pre">with_status()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.with_table"><code class="docutils literal notranslate"><span class="pre">with_table()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.with_timer"><code class="docutils literal notranslate"><span class="pre">with_timer()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.write"><code class="docutils literal notranslate"><span class="pre">write()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.fock">momentGW.fock module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop.auxiliary_shift"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.auxiliary_shift()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop.conv_tol_nelec"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.conv_tol_nelec</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop.conv_tol_rdm1"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.conv_tol_rdm1</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop.fock_diis_min_space"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.fock_diis_min_space</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop.fock_diis_space"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.fock_diis_space</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop.get_fock"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.get_fock()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop.h1e"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.h1e</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop.make_rdm1"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.make_rdm1()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop.max_cycle_inner"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.max_cycle_inner</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop.max_cycle_outer"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.max_cycle_outer</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop.mo_coeff"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.mo_coeff</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop.nmo"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.nmo</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop.nocc"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.nocc</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop.search_chempot"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.search_chempot()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.BaseFockLoop.solve_dyson"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.solve_dyson()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.mpi_helper.html">momentGW.mpi_helper module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.mpi_helper.html#momentGW.mpi_helper.prange"><code class="docutils literal notranslate"><span class="pre">prange()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.fock.ChemicalPotentialError"><code class="docutils literal notranslate"><span class="pre">ChemicalPotentialError</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.fock.FockLoop"><code class="docutils literal notranslate"><span class="pre">FockLoop</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.FockLoop.auxiliary_shift"><code class="docutils literal notranslate"><span class="pre">FockLoop.auxiliary_shift()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.FockLoop.kernel"><code class="docutils literal notranslate"><span class="pre">FockLoop.kernel()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.FockLoop.naux"><code class="docutils literal notranslate"><span class="pre">FockLoop.naux</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.FockLoop.nelec"><code class="docutils literal notranslate"><span class="pre">FockLoop.nelec</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.FockLoop.nqmo"><code class="docutils literal notranslate"><span class="pre">FockLoop.nqmo</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.FockLoop.search_chempot"><code class="docutils literal notranslate"><span class="pre">FockLoop.search_chempot()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fock.FockLoop.solve_dyson"><code class="docutils literal notranslate"><span class="pre">FockLoop.solve_dyson()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html">momentGW.qsgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW"><code class="docutils literal notranslate"><span class="pre">qsGW</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.fock.minimize_chempot"><code class="docutils literal notranslate"><span class="pre">minimize_chempot()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.fock.search_chempot"><code class="docutils literal notranslate"><span class="pre">search_chempot()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html">momentGW.rpa module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA"><code class="docutils literal notranslate"><span class="pre">dRPA</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.fsgw">momentGW.fsgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW"><code class="docutils literal notranslate"><span class="pre">fsGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">fsGW.check_convergence()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW.conv_logical"><code class="docutils literal notranslate"><span class="pre">fsGW.conv_logical()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW.conv_tol"><code class="docutils literal notranslate"><span class="pre">fsGW.conv_tol</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW.conv_tol_moms"><code class="docutils literal notranslate"><span class="pre">fsGW.conv_tol_moms</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW.damping"><code class="docutils literal notranslate"><span class="pre">fsGW.damping</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW.diis_space"><code class="docutils literal notranslate"><span class="pre">fsGW.diis_space</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW.fock_loop"><code class="docutils literal notranslate"><span class="pre">fsGW.fock_loop</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW.max_cycle"><code class="docutils literal notranslate"><span class="pre">fsGW.max_cycle</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW.name"><code class="docutils literal notranslate"><span class="pre">fsGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW.optimise_chempot"><code class="docutils literal notranslate"><span class="pre">fsGW.optimise_chempot</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW.project_basis"><code class="docutils literal notranslate"><span class="pre">fsGW.project_basis()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">fsGW.self_energy_to_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW.solver"><code class="docutils literal notranslate"><span class="pre">fsGW.solver</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW.solver_options"><code class="docutils literal notranslate"><span class="pre">fsGW.solver_options</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.scgw.html">momentGW.scgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.scgw.html#momentGW.scgw.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.scgw.html#momentGW.scgw.scGW"><code class="docutils literal notranslate"><span class="pre">scGW</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.fsgw.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.tda.html">momentGW.tda module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.gw">momentGW.gw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.gw.GW"><code class="docutils literal notranslate"><span class="pre">GW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.gw.GW.ao2mo"><code class="docutils literal notranslate"><span class="pre">GW.ao2mo()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.gw.GW.build_se_moments"><code class="docutils literal notranslate"><span class="pre">GW.build_se_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.gw.GW.build_se_static"><code class="docutils literal notranslate"><span class="pre">GW.build_se_static()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.gw.GW.energy_gm"><code class="docutils literal notranslate"><span class="pre">GW.energy_gm()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.gw.GW.energy_hf"><code class="docutils literal notranslate"><span class="pre">GW.energy_hf()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.gw.GW.energy_nuc"><code class="docutils literal notranslate"><span class="pre">GW.energy_nuc()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.gw.GW.init_gf"><code class="docutils literal notranslate"><span class="pre">GW.init_gf()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.gw.GW.kernel"><code class="docutils literal notranslate"><span class="pre">GW.kernel()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.gw.GW.make_rdm1"><code class="docutils literal notranslate"><span class="pre">GW.make_rdm1()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.gw.GW.moment_error"><code class="docutils literal notranslate"><span class="pre">GW.moment_error()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.gw.GW.name"><code class="docutils literal notranslate"><span class="pre">GW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.gw.GW.solve_dyson"><code class="docutils literal notranslate"><span class="pre">GW.solve_dyson()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html">momentGW.thc module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.Integrals"><code class="docutils literal notranslate"><span class="pre">Integrals</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.gw.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.util.html">momentGW.util module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.util.html#momentGW.util.DIIS"><code class="docutils literal notranslate"><span class="pre">DIIS</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.util.html#momentGW.util.SilentSCF"><code class="docutils literal notranslate"><span class="pre">SilentSCF</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.util.html#momentGW.util.Timer"><code class="docutils literal notranslate"><span class="pre">Timer</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.util.html#momentGW.util.build_1h1p_energies"><code class="docutils literal notranslate"><span class="pre">build_1h1p_energies()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.util.html#momentGW.util.einsum"><code class="docutils literal notranslate"><span class="pre">einsum()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.util.html#momentGW.util.list_union"><code class="docutils literal notranslate"><span class="pre">list_union()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.ints">momentGW.ints module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.ints.BaseIntegrals"><code class="docutils literal notranslate"><span class="pre">BaseIntegrals</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals"><code class="docutils literal notranslate"><span class="pre">Integrals</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.Lia"><code class="docutils literal notranslate"><span class="pre">Integrals.Lia</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.Lpq"><code class="docutils literal notranslate"><span class="pre">Integrals.Lpq</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.Lpx"><code class="docutils literal notranslate"><span class="pre">Integrals.Lpx</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.dtype"><code class="docutils literal notranslate"><span class="pre">Integrals.dtype</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.get_compression_metric"><code class="docutils literal notranslate"><span class="pre">Integrals.get_compression_metric()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.get_fock"><code class="docutils literal notranslate"><span class="pre">Integrals.get_fock()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.get_j"><code class="docutils literal notranslate"><span class="pre">Integrals.get_j()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.get_jk"><code class="docutils literal notranslate"><span class="pre">Integrals.get_jk()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.get_k"><code class="docutils literal notranslate"><span class="pre">Integrals.get_k()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.get_veff"><code class="docutils literal notranslate"><span class="pre">Integrals.get_veff()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.is_bare"><code class="docutils literal notranslate"><span class="pre">Integrals.is_bare</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.mo_coeff_g"><code class="docutils literal notranslate"><span class="pre">Integrals.mo_coeff_g</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.mo_coeff_w"><code class="docutils literal notranslate"><span class="pre">Integrals.mo_coeff_w</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.mo_occ_w"><code class="docutils literal notranslate"><span class="pre">Integrals.mo_occ_w</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.nao"><code class="docutils literal notranslate"><span class="pre">Integrals.nao</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.naux"><code class="docutils literal notranslate"><span class="pre">Integrals.naux</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.naux_full"><code class="docutils literal notranslate"><span class="pre">Integrals.naux_full</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.nmo"><code class="docutils literal notranslate"><span class="pre">Integrals.nmo</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.nmo_g"><code class="docutils literal notranslate"><span class="pre">Integrals.nmo_g</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.nmo_w"><code class="docutils literal notranslate"><span class="pre">Integrals.nmo_w</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.nocc"><code class="docutils literal notranslate"><span class="pre">Integrals.nocc</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.nocc_w"><code class="docutils literal notranslate"><span class="pre">Integrals.nocc_w</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.nvir"><code class="docutils literal notranslate"><span class="pre">Integrals.nvir</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.nvir_w"><code class="docutils literal notranslate"><span class="pre">Integrals.nvir_w</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.transform"><code class="docutils literal notranslate"><span class="pre">Integrals.transform()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.ints.Integrals.update_coeffs"><code class="docutils literal notranslate"><span class="pre">Integrals.update_coeffs()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.ints.patch_df_loop"><code class="docutils literal notranslate"><span class="pre">patch_df_loop()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.ints.require_compression_metric"><code class="docutils literal notranslate"><span class="pre">require_compression_metric()</span></code></a></li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.logging">momentGW.logging module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.logging.Status"><code class="docutils literal notranslate"><span class="pre">Status</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.logging.Table"><code class="docutils literal notranslate"><span class="pre">Table</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.logging.Table.add_column"><code class="docutils literal notranslate"><span class="pre">Table.add_column()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.logging.Table.add_row"><code class="docutils literal notranslate"><span class="pre">Table.add_row()</span></code></a></li>
-</ul>
-</li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.logging.dump_times"><code class="docutils literal notranslate"><span class="pre">dump_times()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.logging.init_logging"><code class="docutils literal notranslate"><span class="pre">init_logging()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.logging.rate"><code class="docutils literal notranslate"><span class="pre">rate()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.logging.time"><code class="docutils literal notranslate"><span class="pre">time()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.logging.warn"><code class="docutils literal notranslate"><span class="pre">warn()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.logging.with_comment"><code class="docutils literal notranslate"><span class="pre">with_comment()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.logging.with_modifiers"><code class="docutils literal notranslate"><span class="pre">with_modifiers()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.logging.with_silent"><code class="docutils literal notranslate"><span class="pre">with_silent()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.logging.with_status"><code class="docutils literal notranslate"><span class="pre">with_status()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.logging.with_table"><code class="docutils literal notranslate"><span class="pre">with_table()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.logging.with_timer"><code class="docutils literal notranslate"><span class="pre">with_timer()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.logging.write"><code class="docutils literal notranslate"><span class="pre">write()</span></code></a></li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.mpi_helper">momentGW.mpi_helper module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.mpi_helper.prange"><code class="docutils literal notranslate"><span class="pre">prange()</span></code></a></li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.qsgw">momentGW.qsgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.qsgw.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW"><code class="docutils literal notranslate"><span class="pre">qsGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.build_static_potential"><code class="docutils literal notranslate"><span class="pre">qsGW.build_static_potential()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">qsGW.check_convergence()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.conv_logical"><code class="docutils literal notranslate"><span class="pre">qsGW.conv_logical()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.conv_tol"><code class="docutils literal notranslate"><span class="pre">qsGW.conv_tol</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.conv_tol_moms"><code class="docutils literal notranslate"><span class="pre">qsGW.conv_tol_moms</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.conv_tol_qp"><code class="docutils literal notranslate"><span class="pre">qsGW.conv_tol_qp</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.damping"><code class="docutils literal notranslate"><span class="pre">qsGW.damping</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.diis_space"><code class="docutils literal notranslate"><span class="pre">qsGW.diis_space</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.diis_space_qp"><code class="docutils literal notranslate"><span class="pre">qsGW.diis_space_qp</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.eta"><code class="docutils literal notranslate"><span class="pre">qsGW.eta</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.has_fock_loop"><code class="docutils literal notranslate"><span class="pre">qsGW.has_fock_loop</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.max_cycle"><code class="docutils literal notranslate"><span class="pre">qsGW.max_cycle</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.max_cycle_qp"><code class="docutils literal notranslate"><span class="pre">qsGW.max_cycle_qp</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.name"><code class="docutils literal notranslate"><span class="pre">qsGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.project_basis"><code class="docutils literal notranslate"><span class="pre">qsGW.project_basis()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">qsGW.self_energy_to_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.solver"><code class="docutils literal notranslate"><span class="pre">qsGW.solver</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.solver_options"><code class="docutils literal notranslate"><span class="pre">qsGW.solver_options</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW.srg"><code class="docutils literal notranslate"><span class="pre">qsGW.srg</span></code></a></li>
-</ul>
-</li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.rpa">momentGW.rpa module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA"><code class="docutils literal notranslate"><span class="pre">dRPA</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dRPA.build_dd_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA.build_dd_moments_exact"><code class="docutils literal notranslate"><span class="pre">dRPA.build_dd_moments_exact()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA.build_dp_moments"><code class="docutils literal notranslate"><span class="pre">dRPA.build_dp_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA.estimate_error_clencur"><code class="docutils literal notranslate"><span class="pre">dRPA.estimate_error_clencur()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA.eval_diag_main_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_diag_main_integral()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA.eval_diag_offset_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_diag_offset_integral()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA.eval_main_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_main_integral()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA.eval_offset_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_offset_integral()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA.gen_clencur_quad_inf"><code class="docutils literal notranslate"><span class="pre">dRPA.gen_clencur_quad_inf()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA.gen_gausslag_quad_semiinf"><code class="docutils literal notranslate"><span class="pre">dRPA.gen_gausslag_quad_semiinf()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA.get_optimal_quad"><code class="docutils literal notranslate"><span class="pre">dRPA.get_optimal_quad()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA.integrate"><code class="docutils literal notranslate"><span class="pre">dRPA.integrate()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA.optimise_main_quad"><code class="docutils literal notranslate"><span class="pre">dRPA.optimise_main_quad()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA.optimise_offset_quad"><code class="docutils literal notranslate"><span class="pre">dRPA.optimise_offset_quad()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA.rescale_quad"><code class="docutils literal notranslate"><span class="pre">dRPA.rescale_quad()</span></code></a></li>
-</ul>
-</li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.scgw">momentGW.scgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.scgw.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.scgw.scGW"><code class="docutils literal notranslate"><span class="pre">scGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.scgw.scGW.name"><code class="docutils literal notranslate"><span class="pre">scGW.name</span></code></a></li>
-</ul>
-</li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.tda">momentGW.tda module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.tda.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.tda.dTDA.build_dd_moment_inv"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moment_inv()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.tda.dTDA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.tda.dTDA.build_dp_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dp_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.tda.dTDA.build_se_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_se_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.tda.dTDA.convolve"><code class="docutils literal notranslate"><span class="pre">dTDA.convolve()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.tda.dTDA.kernel"><code class="docutils literal notranslate"><span class="pre">dTDA.kernel()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.tda.dTDA.mpi_size"><code class="docutils literal notranslate"><span class="pre">dTDA.mpi_size()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.tda.dTDA.mpi_slice"><code class="docutils literal notranslate"><span class="pre">dTDA.mpi_slice()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.tda.dTDA.naux"><code class="docutils literal notranslate"><span class="pre">dTDA.naux</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.tda.dTDA.nmo"><code class="docutils literal notranslate"><span class="pre">dTDA.nmo</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.tda.dTDA.nov"><code class="docutils literal notranslate"><span class="pre">dTDA.nov</span></code></a></li>
-</ul>
-</li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.thc">momentGW.thc module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.thc.Integrals"><code class="docutils literal notranslate"><span class="pre">Integrals</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.Integrals.La"><code class="docutils literal notranslate"><span class="pre">Integrals.La</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.Integrals.Li"><code class="docutils literal notranslate"><span class="pre">Integrals.Li</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.Integrals.Lp"><code class="docutils literal notranslate"><span class="pre">Integrals.Lp</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.Integrals.Lx"><code class="docutils literal notranslate"><span class="pre">Integrals.Lx</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.Integrals.coll"><code class="docutils literal notranslate"><span class="pre">Integrals.coll</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.Integrals.cou"><code class="docutils literal notranslate"><span class="pre">Integrals.cou</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.Integrals.get_compression_metric"><code class="docutils literal notranslate"><span class="pre">Integrals.get_compression_metric()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.Integrals.get_j"><code class="docutils literal notranslate"><span class="pre">Integrals.get_j()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.Integrals.get_k"><code class="docutils literal notranslate"><span class="pre">Integrals.get_k()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.Integrals.import_thc_components"><code class="docutils literal notranslate"><span class="pre">Integrals.import_thc_components()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.Integrals.transform"><code class="docutils literal notranslate"><span class="pre">Integrals.transform()</span></code></a></li>
-</ul>
-</li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.thc.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.dTDA.La"><code class="docutils literal notranslate"><span class="pre">dTDA.La</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.dTDA.Li"><code class="docutils literal notranslate"><span class="pre">dTDA.Li</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.dTDA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.dTDA.build_se_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_se_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.thc.dTDA.cou"><code class="docutils literal notranslate"><span class="pre">dTDA.cou</span></code></a></li>
-</ul>
-</li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW.util">momentGW.util module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.util.DIIS"><code class="docutils literal notranslate"><span class="pre">DIIS</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.util.DIIS.extrapolate"><code class="docutils literal notranslate"><span class="pre">DIIS.extrapolate()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.util.DIIS.update_with_complex_unravel"><code class="docutils literal notranslate"><span class="pre">DIIS.update_with_complex_unravel()</span></code></a></li>
-</ul>
-</li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.util.SilentSCF"><code class="docutils literal notranslate"><span class="pre">SilentSCF</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.util.Timer"><code class="docutils literal notranslate"><span class="pre">Timer</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.util.Timer.format_time"><code class="docutils literal notranslate"><span class="pre">Timer.format_time()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.util.Timer.lap"><code class="docutils literal notranslate"><span class="pre">Timer.lap()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.html#momentGW.util.Timer.total"><code class="docutils literal notranslate"><span class="pre">Timer.total()</span></code></a></li>
-</ul>
-</li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.util.build_1h1p_energies"><code class="docutils literal notranslate"><span class="pre">build_1h1p_energies()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.util.einsum"><code class="docutils literal notranslate"><span class="pre">einsum()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentGW.util.list_union"><code class="docutils literal notranslate"><span class="pre">list_union()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW">Module contents</a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentgw">momentGW</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.html#examples">Examples</a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.html#notes">Notes</a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.html#references">References</a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.html#module-momentGW">Module contents</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.html#momentgw">momentGW</a></li>
 </ul>
 </li>
 </ul>
diff --git a/api/momentGW.base.html b/api/momentGW.base.html
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+++ b/api/momentGW.base.html
@@ -0,0 +1,484 @@
+<!DOCTYPE html>
+
+<html lang="en" data-content_root="../">
+  <head>
+    <meta charset="utf-8" />
+    <meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />
+
+    <title>momentGW.base module &#8212; momentGW  documentation</title>
+    <link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=d1102ebc" />
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+    <link rel="index" title="Index" href="../genindex.html" />
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+   
+  <link rel="stylesheet" href="../_static/custom.css" type="text/css" />
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+  
+
+    <div class="document">
+      <div class="documentwrapper">
+        <div class="bodywrapper">
+          
+
+          <div class="body" role="main">
+            
+  <section id="module-momentGW.base">
+<span id="momentgw-base-module"></span><h1>momentGW.base module<a class="headerlink" href="#module-momentGW.base" title="Link to this heading">¶</a></h1>
+<p>Base classes for moment-constrained GW solvers.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.base.Base">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.base.</span></span><span class="sig-name descname"><span class="pre">Base</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.Base" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
+<p>Base class.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Attributes<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><a class="reference internal" href="#momentGW.base.Base.active" title="momentGW.base.Base.active"><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></a></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.base.Base.mo_coeff" title="momentGW.base.Base.mo_coeff"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></a></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.base.Base.mo_coeff_with_frozen" title="momentGW.base.Base.mo_coeff_with_frozen"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></a></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.base.Base.mo_energy" title="momentGW.base.Base.mo_energy"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></a></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.base.Base.mo_energy_with_frozen" title="momentGW.base.Base.mo_energy_with_frozen"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></a></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.base.Base.mo_occ" title="momentGW.base.Base.mo_occ"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></a></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.base.Base.mo_occ_with_frozen" title="momentGW.base.Base.mo_occ_with_frozen"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></a></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.base.Base.mol" title="momentGW.base.Base.mol"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></a></dt><dd><p>Get the molecule object.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.base.Base.nao" title="momentGW.base.Base.nao"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></a></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.base.Base.nmo" title="momentGW.base.Base.nmo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></a></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.base.Base.nocc" title="momentGW.base.Base.nocc"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></a></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.base.Base.with_df" title="momentGW.base.Base.with_df"><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></a></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.base.Base.kernel" title="momentGW.base.Base.kernel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code></a>(*args, **kwargs)</p></td>
+<td><p>Abstract method for the kernel driver function.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.base.Base.run" title="momentGW.base.Base.run"><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code></a>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.base.Base.active">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">active</span></span><a class="headerlink" href="#momentGW.base.Base.active" title="Link to this definition">¶</a></dt>
+<dd><p>Get the mask to remove frozen orbitals.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.base.Base.kernel">
+<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.Base.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Abstract method for the kernel driver function.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.base.Base.mo_coeff">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_coeff</span></span><a class="headerlink" href="#momentGW.base.Base.mo_coeff" title="Link to this definition">¶</a></dt>
+<dd><p>Get the molecular orbital coefficients.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.base.Base.mo_coeff_with_frozen">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_coeff_with_frozen</span></span><a class="headerlink" href="#momentGW.base.Base.mo_coeff_with_frozen" title="Link to this definition">¶</a></dt>
+<dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.base.Base.mo_energy">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_energy</span></span><a class="headerlink" href="#momentGW.base.Base.mo_energy" title="Link to this definition">¶</a></dt>
+<dd><p>Get the molecular orbital energies.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.base.Base.mo_energy_with_frozen">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_energy_with_frozen</span></span><a class="headerlink" href="#momentGW.base.Base.mo_energy_with_frozen" title="Link to this definition">¶</a></dt>
+<dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.base.Base.mo_occ">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_occ</span></span><a class="headerlink" href="#momentGW.base.Base.mo_occ" title="Link to this definition">¶</a></dt>
+<dd><p>Get the molecular orbital occupation numbers.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.base.Base.mo_occ_with_frozen">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_occ_with_frozen</span></span><a class="headerlink" href="#momentGW.base.Base.mo_occ_with_frozen" title="Link to this definition">¶</a></dt>
+<dd><p>Get the molecular orbital occupation numbers with frozen
+orbitals.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.base.Base.mol">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mol</span></span><a class="headerlink" href="#momentGW.base.Base.mol" title="Link to this definition">¶</a></dt>
+<dd><p>Get the molecule object.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.base.Base.nao">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nao</span></span><a class="headerlink" href="#momentGW.base.Base.nao" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of atomic orbitals.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.base.Base.nmo">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo</span></span><a class="headerlink" href="#momentGW.base.Base.nmo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of molecular orbitals.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.base.Base.nocc">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc</span></span><a class="headerlink" href="#momentGW.base.Base.nocc" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of occupied molecular orbitals.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.base.Base.run">
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.Base.run" title="Link to this definition">¶</a></dt>
+<dd><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>*args</strong><span class="classifier">tuple</span></dt><dd><p>Positional arguments to pass to <cite>kernel</cite>.</p>
+</dd>
+<dt><strong>**kwargs</strong><span class="classifier">dict</span></dt><dd><p>Keyword arguments to pass to <cite>kernel</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>self</strong><span class="classifier">BaseGW</span></dt><dd><p>The solver object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.base.Base.with_df">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_df</span></span><a class="headerlink" href="#momentGW.base.Base.with_df" title="Link to this definition">¶</a></dt>
+<dd><p>Get the density fitting object.</p>
+</dd></dl>
+
+</dd></dl>
+
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.base.</span></span><span class="sig-name descname"><span class="pre">BaseGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.BaseGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="#momentGW.base.Base" title="momentGW.base.Base"><code class="xref py py-class docutils literal notranslate"><span class="pre">Base</span></code></a></p>
+<p>Base class for moment-constrained GW solvers.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.scf.SCF</span></dt><dd><p>PySCF mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.base.BaseGW.has_fock_loop" title="momentGW.base.BaseGW.has_fock_loop"><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></a></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Get the molecule object.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.base.BaseGW.name" title="momentGW.base.BaseGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Abstract property for the solver name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.base.BaseGW.qp_energy" title="momentGW.base.BaseGW.qp_energy"><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></a></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.base.BaseGW.ao2mo" title="momentGW.base.BaseGW.ao2mo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code></a>([transform])</p></td>
+<td><p>Abstract method for getting the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.base.BaseGW.build_se_moments" title="momentGW.base.BaseGW.build_se_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code></a>(*args, **kwargs)</p></td>
+<td><p>Abstract method for building the self-energy moments.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.base.BaseGW.build_se_static" title="momentGW.base.BaseGW.build_se_static"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code></a>(*args, **kwargs)</p></td>
+<td><p>Abstract method for building the static self-energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.base.BaseGW.kernel" title="momentGW.base.BaseGW.kernel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code></a>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.base.BaseGW.solve_dyson" title="momentGW.base.BaseGW.solve_dyson"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code></a>(*args, **kwargs)</p></td>
+<td><p>Abstract method for solving the Dyson equation.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.ao2mo">
+<span class="sig-name descname"><span class="pre">ao2mo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.BaseGW.ao2mo" title="Link to this definition">¶</a></dt>
+<dd><p>Abstract method for getting the integrals object.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.build_se_moments">
+<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.BaseGW.build_se_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Abstract method for building the self-energy moments.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.build_se_static">
+<span class="sig-name descname"><span class="pre">build_se_static</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.BaseGW.build_se_static" title="Link to this definition">¶</a></dt>
+<dd><p>Abstract method for building the static self-energy.</p>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.compression">
+<span class="sig-name descname"><span class="pre">compression</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'ia'</span></em><a class="headerlink" href="#momentGW.base.BaseGW.compression" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.compression_tol">
+<span class="sig-name descname"><span class="pre">compression_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-10</span></em><a class="headerlink" href="#momentGW.base.BaseGW.compression_tol" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.diagonal_se">
+<span class="sig-name descname"><span class="pre">diagonal_se</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="headerlink" href="#momentGW.base.BaseGW.diagonal_se" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.fock_loop">
+<span class="sig-name descname"><span class="pre">fock_loop</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="headerlink" href="#momentGW.base.BaseGW.fock_loop" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.fock_opts">
+<span class="sig-name descname"><span class="pre">fock_opts</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'conv_tol_nelec':</span> <span class="pre">1e-06,</span> <span class="pre">'conv_tol_rdm1':</span> <span class="pre">1e-08,</span> <span class="pre">'fock_diis_min_space':</span> <span class="pre">1,</span> <span class="pre">'fock_diis_space':</span> <span class="pre">10,</span> <span class="pre">'max_cycle_inner':</span> <span class="pre">50,</span> <span class="pre">'max_cycle_outer':</span> <span class="pre">20}</span></em><a class="headerlink" href="#momentGW.base.BaseGW.fock_opts" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.has_fock_loop">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_fock_loop</span></span><a class="headerlink" href="#momentGW.base.BaseGW.has_fock_loop" title="Link to this definition">¶</a></dt>
+<dd><p>Get a boolean indicating whether the solver requires a Fock
+loop.</p>
+<p class="rubric">Notes</p>
+<p>For most GW methods, this is simply <cite>self.fock_loop</cite>. In some
+methods such as qsGW, a Fock loop is required with or without
+<cite>self.fock_loop</cite> for the quasiparticle self-consistency, with
+this property acting as a hook to indicate this.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.kernel">
+<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.BaseGW.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Driver for the method.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>moments</strong><span class="classifier">tuple of numpy.ndarray, optional</span></dt><dd><p>Tuple of (hole, particle) moments, if passed then they will
+be used instead of calculating them. Default value is
+<cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>converged</strong><span class="classifier">bool</span></dt><dd><p>Whether the solver converged. For single-shot calculations,
+this is always <cite>True</cite>.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function object.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy object.</p>
+</dd>
+<dt><strong>qp_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Quasiparticle energies. For most GW methods, this is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.base.BaseGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Abstract property for the solver name.</p>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.npoints">
+<span class="sig-name descname"><span class="pre">npoints</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">48</span></em><a class="headerlink" href="#momentGW.base.BaseGW.npoints" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.optimise_chempot">
+<span class="sig-name descname"><span class="pre">optimise_chempot</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="headerlink" href="#momentGW.base.BaseGW.optimise_chempot" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.polarizability">
+<span class="sig-name descname"><span class="pre">polarizability</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'drpa'</span></em><a class="headerlink" href="#momentGW.base.BaseGW.polarizability" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.qp_energy">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">qp_energy</span></span><a class="headerlink" href="#momentGW.base.BaseGW.qp_energy" title="Link to this definition">¶</a></dt>
+<dd><p>Get the quasiparticle energies.</p>
+<p class="rubric">Notes</p>
+<p>For most GW methods, this simply consists of the poles of the
+<cite>self.gf</cite> that best overlap with the MOs, in order. In some
+methods such as qsGW, these two quantities are not the same.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.solve_dyson">
+<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.BaseGW.solve_dyson" title="Link to this definition">¶</a></dt>
+<dd><p>Abstract method for solving the Dyson equation.</p>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.base.BaseGW.thc_opts">
+<span class="sig-name descname"><span class="pre">thc_opts</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'file_path':</span> <span class="pre">None}</span></em><a class="headerlink" href="#momentGW.base.BaseGW.thc_opts" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+</dd></dl>
+
+</section>
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diff --git a/api/momentGW.bse.html b/api/momentGW.bse.html
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+            
+  <section id="module-momentGW.bse">
+<span id="momentgw-bse-module"></span><h1>momentGW.bse module<a class="headerlink" href="#module-momentGW.bse" title="Link to this heading">¶</a></h1>
+<p>Spin-restricted Bethe-Salpeter equation (BSE) via self-energy moment
+constraints for molecular systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.bse.BSE">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.bse.</span></span><span class="sig-name descname"><span class="pre">BSE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.BSE" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.base.html#momentGW.base.Base" title="momentGW.base.Base"><code class="xref py py-class docutils literal notranslate"><span class="pre">Base</span></code></a></p>
+<p>Bethe-Salpeter equation.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str</span></dt><dd><p>Type of polarizability to use, can be one of <a href="#id1"><span class="problematic" id="id2">`</span></a>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is the same
+as the underling GW object.</p>
+</dd>
+<dt><strong>excitation</strong><span class="classifier">str</span></dt><dd><p>Type of excitation, can be one of <cite>(“singlet”, “triplet”)</cite>.
+Default value is <cite>“singlet”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Get the molecule object.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.bse.BSE.name" title="momentGW.bse.BSE.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><strong>polarizability</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.bse.BSE.ao2mo" title="momentGW.bse.BSE.ao2mo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code></a>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.bse.BSE.build_dd_moment_inv" title="momentGW.bse.BSE.build_dd_moment_inv"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moment_inv</span></code></a>(integrals, **kwargs)</p></td>
+<td><p>Build the first inverse moment of the density-density response.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.bse.BSE.build_dp_moments" title="momentGW.bse.BSE.build_dp_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dp_moments</span></code></a>(nmom_max, integrals[, matvec])</p></td>
+<td><p>Build the moments of the dynamic polarizability.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.bse.BSE.build_matvec" title="momentGW.bse.BSE.build_matvec"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_matvec</span></code></a>(integrals[, moment])</p></td>
+<td><p>Build the matrix-vector product required for the Bethe-Salpeter equation.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.bse.BSE.kernel" title="momentGW.bse.BSE.kernel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code></a>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.bse.BSE.solve_bse" title="momentGW.bse.BSE.solve_bse"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_bse</span></code></a>(moments)</p></td>
+<td><p>Solve the Bethe-Salpeter equation.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.bse.BSE.ao2mo">
+<span class="sig-name descname"><span class="pre">ao2mo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.BSE.ao2mo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the integrals object.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>transform</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to transform the integrals object.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.bse.BSE.build_dd_moment_inv">
+<span class="sig-name descname"><span class="pre">build_dd_moment_inv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.BSE.build_dd_moment_inv" title="Link to this definition">¶</a></dt>
+<dd><p>Build the first inverse moment of the density-density response.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+<dt><strong>**kwargs</strong><span class="classifier">dict, optional</span></dt><dd><p>Additional keyword arguments to pass to the RPA or TDA
+solver. See <cite>momentGW.tda</cite> and <cite>momentGW.rpa</cite> for options.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moment</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First inverse (<cite>n=-1</cite>) moment of the density-density
+response.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.bse.BSE.build_dp_moments">
+<span class="sig-name descname"><span class="pre">build_dp_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">matvec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.BSE.build_dp_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the dynamic polarizability.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+<dt><strong>matvec</strong><span class="classifier">callable, optional</span></dt><dd><p>Function that computes the matrix-vector product between
+the Bethe-Salpeter Hamiltonian and a vector. If not
+provided, calculate using <cite>build_matvec</cite>. Default value is
+<cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_dp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the dynamic polarizability.</p>
+</dd>
+<dt><strong>orth</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Orthogonalization matrix. For compatibility with the
+Chebyshev solver, and is <cite>None</cite> in this case.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.bse.BSE.build_matvec">
+<span class="sig-name descname"><span class="pre">build_matvec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.BSE.build_matvec" title="Link to this definition">¶</a></dt>
+<dd><p>Build the matrix-vector product required for the
+Bethe-Salpeter equation.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+<dt><strong>moment</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>First inverse (<cite>n=-1</cite>) moment of the density-density
+response. If not provided, calculate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>matvec</strong><span class="classifier">callable</span></dt><dd><p>Function that takes a vector <code class="docutils literal notranslate"><span class="pre">x</span></code> and returns the matrix-
+vector product <code class="docutils literal notranslate"><span class="pre">xA</span></code>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.bse.BSE.excitation">
+<span class="sig-name descname"><span class="pre">excitation</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'singlet'</span></em><a class="headerlink" href="#momentGW.bse.BSE.excitation" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.bse.BSE.kernel">
+<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.BSE.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Driver for the method.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>moments</strong><span class="classifier">tuple of numpy.ndarray, optional</span></dt><dd><p>Chebyshev moments of the dynamic polarizability, if passed
+then they will be used instead of calculating them. Default
+value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.bse.BSE.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.bse.BSE.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.bse.BSE.polarizability">
+<span class="sig-name descname"><span class="pre">polarizability</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#momentGW.bse.BSE.polarizability" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.bse.BSE.solve_bse">
+<span class="sig-name descname"><span class="pre">solve_bse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moments</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.BSE.solve_bse" title="Link to this definition">¶</a></dt>
+<dd><p>Solve the Bethe-Salpeter equation.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moments</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the dynamic polarizability.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.bse.cpBSE">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.bse.</span></span><span class="sig-name descname"><span class="pre">cpBSE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.cpBSE" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="#momentGW.bse.BSE" title="momentGW.bse.BSE"><code class="xref py py-class docutils literal notranslate"><span class="pre">BSE</span></code></a></p>
+<p>Chebyshev-polynomial Bethe-Salpeter equation.</p>
+<dl class="field-list">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl>
+<dt><strong>mf</strong><span class="classifier">pyscf.scf.SCF</span></dt><dd><p>PySCF mean-field class.</p>
+</dd>
+<dt><strong>scale</strong><span class="classifier">tuple of int</span></dt><dd><p>Scaling parameters used to scale the spectrum to <code class="docutils literal notranslate"><span class="pre">[-1,</span> <span class="pre">1]</span></code>,
+given as <cite>(a, b)</cite> where</p>
+<div class="math notranslate nohighlight">
+\[\begin{split}a = \\frac{\omega_{\max} - \omega_{\min}}{2 - \epsilon},
+b = \\frac{\omega_{\max} + \omega_{\min}}{2}.\end{split}\]</div>
+<p>where <span class="math notranslate nohighlight">\(\omega_{\max}\)</span> and <span class="math notranslate nohighlight">\(\omega_{\min}\)</span> are the
+maximum and minimum energies in the spectrum, respectively, and
+<span class="math notranslate nohighlight">\(\epsilon\)</span> is a small number shifting the spectrum values
+away from the boundaries.</p>
+</dd>
+<dt><strong>grid</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Grid to plot spectral function on.</p>
+</dd>
+<dt><strong>eta</strong><span class="classifier">float, optional</span></dt><dd><p>Regularisation parameter. Default value is <cite>0.1</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>excitation</strong><span class="classifier">str, optional</span></dt><dd><p>Type of excitation, can be one of <cite>(“singlet”, “triplet”)</cite>.
+Default value is <cite>“singlet”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><strong>grid</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Get the molecule object.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.bse.cpBSE.name" title="momentGW.bse.cpBSE.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><strong>polarizability</strong></dt><dd></dd>
+<dt><strong>scale</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moment_inv</span></code>(integrals, **kwargs)</p></td>
+<td><p>Build the first inverse moment of the density-density response.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.bse.cpBSE.build_dp_moments" title="momentGW.bse.cpBSE.build_dp_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dp_moments</span></code></a>(nmom_max, integrals[, matvec])</p></td>
+<td><p>Build the moments of the dynamic polarizability.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_matvec</span></code>(integrals[, moment])</p></td>
+<td><p>Build the matrix-vector product required for the Bethe-Salpeter equation.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.bse.cpBSE.solve_bse" title="momentGW.bse.cpBSE.solve_bse"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_bse</span></code></a>(moments)</p></td>
+<td><p>Solve the Bethe-Salpeter equation.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.bse.cpBSE.build_dp_moments">
+<span class="sig-name descname"><span class="pre">build_dp_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">matvec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.cpBSE.build_dp_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the dynamic polarizability.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+<dt><strong>matvec</strong><span class="classifier">callable, optional</span></dt><dd><p>Function that computes the matrix-vector product between
+the Bethe-Salpeter Hamiltonian and a vector. If not
+provided, calculate using <cite>build_matvec</cite>. Default value is
+<cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_dp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Chebyshev moments of the dynamic polarizability.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.bse.cpBSE.eta">
+<span class="sig-name descname"><span class="pre">eta</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.1</span></em><a class="headerlink" href="#momentGW.bse.cpBSE.eta" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.bse.cpBSE.grid">
+<span class="sig-name descname"><span class="pre">grid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#momentGW.bse.cpBSE.grid" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.bse.cpBSE.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.bse.cpBSE.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.bse.cpBSE.scale">
+<span class="sig-name descname"><span class="pre">scale</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#momentGW.bse.cpBSE.scale" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.bse.cpBSE.solve_bse">
+<span class="sig-name descname"><span class="pre">solve_bse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moments</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.cpBSE.solve_bse" title="Link to this definition">¶</a></dt>
+<dd><p>Solve the Bethe-Salpeter equation.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moments</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Chebyshev moments of the dynamic polarizability.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Green’s function object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.bse.kernel">
+<span class="sig-prename descclassname"><span class="pre">momentGW.bse.</span></span><span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bse</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Bethe-Salpeter equation.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>moments</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Moments of the dynamic polarizability, if passed then they will
+be used instead of calculating them. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
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+
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+<h3>Navigation</h3>
+
+<div class="relations">
+<h3>Related Topics</h3>
+<ul>
+  <li><a href="../index.html">Documentation overview</a><ul>
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+            
+  <section id="module-momentGW.energy">
+<span id="momentgw-energy-module"></span><h1>momentGW.energy module<a class="headerlink" href="#module-momentGW.energy" title="Link to this heading">¶</a></h1>
+<p>Energy functionals.</p>
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.energy.galitskii_migdal">
+<span class="sig-prename descclassname"><span class="pre">momentGW.energy.</span></span><span class="sig-name descname"><span class="pre">galitskii_migdal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">flip</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.energy.galitskii_migdal" title="Link to this definition">¶</a></dt>
+<dd><p>Galitskii–Migdal energy functional.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function object.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy object.</p>
+</dd>
+<dt><strong>flip</strong><span class="classifier">bool, optional</span></dt><dd><p>Default option is to use the occupied Green’s function and the
+virtual self-energy. If <cite>flip=True</cite>, the virtual Green’s
+function and the occupied self-energy are used instead. Default
+value is <cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>e_2b</strong><span class="classifier">float</span></dt><dd><p>Galitskii–Migdal energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>This functional is the analytically integrated version of <a class="reference internal" href="#rea3b0d1d2216-1" id="id1">[1]</a></p>
+<div class="math notranslate nohighlight">
+\[\frac{\pi}{4} \int d\omega \mathrm{Tr}[G(i\omega)
+\Sigma(i\omega)]\]</div>
+<p>in terms of the poles of the Green’s function and the self-energy.
+This scales as <span class="math notranslate nohighlight">\(\mathcal{O}(N^4)\)</span> with system size <a class="reference internal" href="#rea3b0d1d2216-2" id="id2">[2]</a>.</p>
+<p class="rubric">References</p>
+<div role="list" class="citation-list">
+<div class="citation" id="rea3b0d1d2216-1" role="doc-biblioentry">
+<span class="label"><span class="fn-bracket">[</span><a role="doc-backlink" href="#id1">1</a><span class="fn-bracket">]</span></span>
+<p>V. M. Galitskii and A. B. Migdal, Sov. Phys. JETP 7, 96,
+1958.</p>
+</div>
+<div class="citation" id="rea3b0d1d2216-2" role="doc-biblioentry">
+<span class="label"><span class="fn-bracket">[</span><a role="doc-backlink" href="#id2">2</a><span class="fn-bracket">]</span></span>
+<p>O. J. Backhouse, M. Nusspickel, and G. H. Booth, J. Chem.
+Theory Comput. 16, 2, 2020.</p>
+</div>
+</div>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.energy.galitskii_migdal_g0">
+<span class="sig-prename descclassname"><span class="pre">momentGW.energy.</span></span><span class="sig-name descname"><span class="pre">galitskii_migdal_g0</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">flip</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.energy.galitskii_migdal_g0" title="Link to this definition">¶</a></dt>
+<dd><p>Galitskii–Migdal energy functional for the non-interacting Green’s
+function.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>MO energies (poles of the Green’s function).</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>MO occupancies.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy.</p>
+</dd>
+<dt><strong>flip</strong><span class="classifier">bool, optional</span></dt><dd><p>Default option is to use the occupied Green’s function and the
+virtual self-energy. If <cite>flip=True</cite>, the virtual Green’s
+function and the occupied self-energy are used instead. Default
+value is <cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>e_2b</strong><span class="classifier">float</span></dt><dd><p>Galitskii–Migdal energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>This functional is the analytically integrated version of <a class="reference internal" href="#rf98cd95a29db-1" id="id5">[1]</a></p>
+<div class="math notranslate nohighlight">
+\[\begin{split}\frac{\pi}{4} \int d\omega \\
+    \mathrm{Tr}[G_{0}(i\omega) \Sigma(i\omega)]\end{split}\]</div>
+<p>in terms of the poles of the mean-field Green’s function and the
+self-energy. This scales as <span class="math notranslate nohighlight">\(\mathcal{O}(N^3)\)</span> with system
+size <a class="reference internal" href="#rf98cd95a29db-2" id="id6">[2]</a>.</p>
+<p class="rubric">References</p>
+<div role="list" class="citation-list">
+<div class="citation" id="rf98cd95a29db-1" role="doc-biblioentry">
+<span class="label"><span class="fn-bracket">[</span><a role="doc-backlink" href="#id5">1</a><span class="fn-bracket">]</span></span>
+<p>V. M. Galitskii and A. B. Migdal, Sov. Phys. JETP 7, 96,
+1958.</p>
+</div>
+<div class="citation" id="rf98cd95a29db-2" role="doc-biblioentry">
+<span class="label"><span class="fn-bracket">[</span><a role="doc-backlink" href="#id6">2</a><span class="fn-bracket">]</span></span>
+<p>O. J. Backhouse, M. Nusspickel, and G. H. Booth, J. Chem.
+Theory Comput. 16, 2, 2020.</p>
+</div>
+</div>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.energy.hartree_fock">
+<span class="sig-prename descclassname"><span class="pre">momentGW.energy.</span></span><span class="sig-name descname"><span class="pre">hartree_fock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rdm1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">h1e</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.energy.hartree_fock" title="Link to this definition">¶</a></dt>
+<dd><p>Hartree–Fock energy functional.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>rdm1</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>One-particle reduced density matrix.</p>
+</dd>
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix.</p>
+</dd>
+<dt><strong>h1e</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>One-electron Hamiltonian.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>e_1b</strong><span class="classifier">float</span></dt><dd><p>Hartree–Fock energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
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+<h1 class="logo"><a href="../index.html">momentGW</a></h1>
+
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+<h3>Navigation</h3>
+
+<div class="relations">
+<h3>Related Topics</h3>
+<ul>
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+            
+  <section id="module-momentGW.evgw">
+<span id="momentgw-evgw-module"></span><h1>momentGW.evgw module<a class="headerlink" href="#module-momentGW.evgw" title="Link to this heading">¶</a></h1>
+<p>Spin-restricted eigenvalue self-consistent GW via self-energy moment
+constraints for molecular systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.evgw.evGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.evgw.</span></span><span class="sig-name descname"><span class="pre">evGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.evgw.evGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p>
+<p>Spin-restricted eigenvalue self-consistent GW via self-energy moment
+constraints for molecules.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.scf.SCF</span></dt><dd><p>PySCF mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>g0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>w0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the screened Coulomb interaction. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_logical</strong><span class="classifier">callable, optional</span></dt><dd><p>Function that takes an iterable of booleans as input indicating
+whether the individual <cite>conv_tol</cite> and <cite>conv_tol_moms</cite> have been
+satisfied, respectively, and returns a boolean indicating
+overall convergence. For example, the function <cite>all</cite> requires
+both metrics to be met, and <cite>any</cite> requires just one. Default
+value is <cite>all</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>weight_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Threshold in physical weight of Green’s function poles, below
+which they are considered zero. Default value is <cite>1e-11</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Get the molecule object.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.evgw.evGW.name" title="momentGW.evgw.evGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.evgw.evGW.check_convergence" title="momentGW.evgw.evGW.check_convergence"><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code></a>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.evgw.evGW.conv_logical" title="momentGW.evgw.evGW.conv_logical"><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code></a>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.evgw.evGW.remove_unphysical_poles" title="momentGW.evgw.evGW.remove_unphysical_poles"><code class="xref py py-obj docutils literal notranslate"><span class="pre">remove_unphysical_poles</span></code></a>(gf)</p></td>
+<td><p>Remove unphysical poles from the Green's function to stabilise iterations, according to the threshold <cite>self.weight_tol</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.evgw.evGW.check_convergence">
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.evgw.evGW.check_convergence" title="Link to this definition">¶</a></dt>
+<dd><p>Check for convergence, and print a summary of changes.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies.</p>
+</dd>
+<dt><strong>mo_energy_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies from the previous iteration.</p>
+</dd>
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy.</p>
+</dd>
+<dt><strong>th_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy from the previous
+iteration.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy.</p>
+</dd>
+<dt><strong>tp_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy from the previous iteration.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.evgw.evGW.conv_logical">
+<span class="sig-name descname"><span class="pre">conv_logical</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iterable</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">/</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.evgw.evGW.conv_logical" title="Link to this definition">¶</a></dt>
+<dd><p>Return True if bool(x) is True for all values x in the iterable.</p>
+<p>If the iterable is empty, return True.</p>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.evgw.evGW.conv_tol">
+<span class="sig-name descname"><span class="pre">conv_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="headerlink" href="#momentGW.evgw.evGW.conv_tol" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.evgw.evGW.conv_tol_moms">
+<span class="sig-name descname"><span class="pre">conv_tol_moms</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-06</span></em><a class="headerlink" href="#momentGW.evgw.evGW.conv_tol_moms" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.evgw.evGW.damping">
+<span class="sig-name descname"><span class="pre">damping</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="headerlink" href="#momentGW.evgw.evGW.damping" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.evgw.evGW.diis_space">
+<span class="sig-name descname"><span class="pre">diis_space</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="headerlink" href="#momentGW.evgw.evGW.diis_space" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.evgw.evGW.g0">
+<span class="sig-name descname"><span class="pre">g0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="headerlink" href="#momentGW.evgw.evGW.g0" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.evgw.evGW.max_cycle">
+<span class="sig-name descname"><span class="pre">max_cycle</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="headerlink" href="#momentGW.evgw.evGW.max_cycle" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.evgw.evGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.evgw.evGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.evgw.evGW.remove_unphysical_poles">
+<span class="sig-name descname"><span class="pre">remove_unphysical_poles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.evgw.evGW.remove_unphysical_poles" title="Link to this definition">¶</a></dt>
+<dd><p>Remove unphysical poles from the Green’s function to stabilise
+iterations, according to the threshold <cite>self.weight_tol</cite>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function object.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf_out</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function, with potentially fewer poles.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.evgw.evGW.w0">
+<span class="sig-name descname"><span class="pre">w0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="headerlink" href="#momentGW.evgw.evGW.w0" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.evgw.evGW.weight_tol">
+<span class="sig-name descname"><span class="pre">weight_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-11</span></em><a class="headerlink" href="#momentGW.evgw.evGW.weight_tol" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.evgw.kernel">
+<span class="sig-prename descclassname"><span class="pre">momentGW.evgw.</span></span><span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.evgw.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Moment-constrained eigenvalue self-consistent GW.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>moments</strong><span class="classifier">tuple of numpy.ndarray, optional</span></dt><dd><p>Tuple of (hole, particle) moments, if passed then they will
+be used  as the initial guess instead of calculating them.
+Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function object.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy object.</p>
+</dd>
+<dt><strong>qp_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Quasiparticle energies. Always None for evGW, returned for
+compatibility with other evGW methods.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
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+<ul>
+  <li><a href="../index.html">Documentation overview</a><ul>
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+    <meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />
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+    <title>momentGW.fock module &#8212; momentGW  documentation</title>
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+          <div class="body" role="main">
+            
+  <section id="module-momentGW.fock">
+<span id="momentgw-fock-module"></span><h1>momentGW.fock module<a class="headerlink" href="#module-momentGW.fock" title="Link to this heading">¶</a></h1>
+<p>Fock matrix self-consistent loop.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.fock.</span></span><span class="sig-name descname"><span class="pre">BaseFockLoop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.BaseFockLoop" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
+<p>Base class for Fock loops.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Attributes<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><a class="reference internal" href="#momentGW.fock.BaseFockLoop.h1e" title="momentGW.fock.BaseFockLoop.h1e"><code class="xref py py-obj docutils literal notranslate"><span class="pre">h1e</span></code></a></dt><dd><p>Get the core Hamiltonian.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.fock.BaseFockLoop.mo_coeff" title="momentGW.fock.BaseFockLoop.mo_coeff"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></a></dt><dd><p>Get the MO coefficients.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.fock.BaseFockLoop.nmo" title="momentGW.fock.BaseFockLoop.nmo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></a></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.fock.BaseFockLoop.nocc" title="momentGW.fock.BaseFockLoop.nocc"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></a></dt><dd><p>Get the number of occupied MOs.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.fock.BaseFockLoop.auxiliary_shift" title="momentGW.fock.BaseFockLoop.auxiliary_shift"><code class="xref py py-obj docutils literal notranslate"><span class="pre">auxiliary_shift</span></code></a>([fock, se])</p></td>
+<td><p>Optimise a shift in the auxiliary energies to best satisfy the electron number.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.fock.BaseFockLoop.get_fock" title="momentGW.fock.BaseFockLoop.get_fock"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_fock</span></code></a>(integrals, rdm1[, h1e])</p></td>
+<td><p>Get the Fock matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.fock.BaseFockLoop.make_rdm1" title="momentGW.fock.BaseFockLoop.make_rdm1"><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code></a>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.fock.BaseFockLoop.search_chempot" title="momentGW.fock.BaseFockLoop.search_chempot"><code class="xref py py-obj docutils literal notranslate"><span class="pre">search_chempot</span></code></a>([gf])</p></td>
+<td><p>Search for a chemical potential.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.fock.BaseFockLoop.solve_dyson" title="momentGW.fock.BaseFockLoop.solve_dyson"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code></a>([fock, se, chempot])</p></td>
+<td><p>Solve the Dyson equation for a given Fock matrix.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.auxiliary_shift">
+<span class="sig-name descname"><span class="pre">auxiliary_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.auxiliary_shift" title="Link to this definition">¶</a></dt>
+<dd><p>Optimise a shift in the auxiliary energies to best satisfy the
+electron number.</p>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.conv_tol_nelec">
+<span class="sig-name descname"><span class="pre">conv_tol_nelec</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-06</span></em><a class="headerlink" href="#momentGW.fock.BaseFockLoop.conv_tol_nelec" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.conv_tol_rdm1">
+<span class="sig-name descname"><span class="pre">conv_tol_rdm1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="headerlink" href="#momentGW.fock.BaseFockLoop.conv_tol_rdm1" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.fock_diis_min_space">
+<span class="sig-name descname"><span class="pre">fock_diis_min_space</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="headerlink" href="#momentGW.fock.BaseFockLoop.fock_diis_min_space" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.fock_diis_space">
+<span class="sig-name descname"><span class="pre">fock_diis_space</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="headerlink" href="#momentGW.fock.BaseFockLoop.fock_diis_space" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.get_fock">
+<span class="sig-name descname"><span class="pre">get_fock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rdm1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">h1e</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.get_fock" title="Link to this definition">¶</a></dt>
+<dd><p>Get the Fock matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+<dt><strong>rdm1</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First-order reduced density matrix.</p>
+</dd>
+<dt><strong>h1e</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Core Hamiltonian. If <cite>None</cite>, use <cite>self.h1e</cite>. Default value
+is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.h1e">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">h1e</span></span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.h1e" title="Link to this definition">¶</a></dt>
+<dd><p>Get the core Hamiltonian.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.make_rdm1">
+<span class="sig-name descname"><span class="pre">make_rdm1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.make_rdm1" title="Link to this definition">¶</a></dt>
+<dd><p>Get the first-order reduced density matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann, optional</span></dt><dd><p>Green’s function object. If <cite>None</cite>, use either <cite>self.gf</cite>, or
+the mean-field Green’s function. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>rdm1</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First-order reduced density matrix.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.max_cycle_inner">
+<span class="sig-name descname"><span class="pre">max_cycle_inner</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="headerlink" href="#momentGW.fock.BaseFockLoop.max_cycle_inner" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.max_cycle_outer">
+<span class="sig-name descname"><span class="pre">max_cycle_outer</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="headerlink" href="#momentGW.fock.BaseFockLoop.max_cycle_outer" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.mo_coeff">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_coeff</span></span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.mo_coeff" title="Link to this definition">¶</a></dt>
+<dd><p>Get the MO coefficients.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.nmo">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo</span></span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.nmo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of MOs.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.nocc">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc</span></span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.nocc" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of occupied MOs.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.search_chempot">
+<span class="sig-name descname"><span class="pre">search_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.search_chempot" title="Link to this definition">¶</a></dt>
+<dd><p>Search for a chemical potential.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.solve_dyson">
+<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempot</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.solve_dyson" title="Link to this definition">¶</a></dt>
+<dd><p>Solve the Dyson equation for a given Fock matrix.</p>
+</dd></dl>
+
+</dd></dl>
+
+<dl class="py exception">
+<dt class="sig sig-object py" id="momentGW.fock.ChemicalPotentialError">
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.fock.</span></span><span class="sig-name descname"><span class="pre">ChemicalPotentialError</span></span><a class="headerlink" href="#momentGW.fock.ChemicalPotentialError" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ValueError</span></code></p>
+<p>Exception raised when the chemical potential cannot be found.</p>
+</dd></dl>
+
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.fock.FockLoop">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.fock.</span></span><span class="sig-name descname"><span class="pre">FockLoop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.FockLoop" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="#momentGW.fock.BaseFockLoop" title="momentGW.fock.BaseFockLoop"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseFockLoop</span></code></a></p>
+<p>Self-consistent loop for the density matrix via the Hartree–Fock
+self-consistent field for spin-restricted molecular systems.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann, optional</span></dt><dd><p>Initial Green’s function object. If <cite>None</cite>, use <cite>gw.init_gf()</cite>.
+Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann, optional</span></dt><dd><p>Initial self-energy object. If passed, use as dynamic part of
+the self-energy. If <cite>None</cite>, self-energy is assumed to be static
+and fully defined by the Fock matrix. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>fock_diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>DIIS space size for the Fock matrix. Default value is <cite>10</cite>.</p>
+</dd>
+<dt><strong>fock_diis_min_space</strong><span class="classifier">int, optional</span></dt><dd><p>Minimum DIIS space size for the Fock matrix. Default value is
+<cite>1</cite>.</p>
+</dd>
+<dt><strong>conv_tol_nelec</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence tolerance for the number of electrons. Default
+value is <cite>1e-6</cite>.</p>
+</dd>
+<dt><strong>conv_tol_rdm1</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence tolerance for the density matrix. Default value is
+<cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>max_cycle_inner</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of inner iterations. Default value is <cite>100</cite>.</p>
+</dd>
+<dt><strong>max_cycle_outer</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of outer iterations. Default value is <cite>20</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">h1e</span></code></dt><dd><p>Get the core Hamiltonian.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the MO coefficients.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.fock.FockLoop.naux" title="momentGW.fock.FockLoop.naux"><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></a></dt><dd><p>Get the number of auxiliary states.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.fock.FockLoop.nelec" title="momentGW.fock.FockLoop.nelec"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nelec</span></code></a></dt><dd><p>Get the number of electrons.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.fock.FockLoop.nqmo" title="momentGW.fock.FockLoop.nqmo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nqmo</span></code></a></dt><dd><p>Get the number of quasiparticle MOs.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.fock.FockLoop.auxiliary_shift" title="momentGW.fock.FockLoop.auxiliary_shift"><code class="xref py py-obj docutils literal notranslate"><span class="pre">auxiliary_shift</span></code></a>(fock[, se])</p></td>
+<td><p>Optimise a shift in the auxiliary energies to best satisfy the electron number.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_fock</span></code>(integrals, rdm1[, h1e])</p></td>
+<td><p>Get the Fock matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.fock.FockLoop.kernel" title="momentGW.fock.FockLoop.kernel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code></a>([integrals])</p></td>
+<td><p>Driver for the Fock loop.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.fock.FockLoop.search_chempot" title="momentGW.fock.FockLoop.search_chempot"><code class="xref py py-obj docutils literal notranslate"><span class="pre">search_chempot</span></code></a>([gf])</p></td>
+<td><p>Search for a chemical potential for a given Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.fock.FockLoop.solve_dyson" title="momentGW.fock.FockLoop.solve_dyson"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code></a>(fock[, se])</p></td>
+<td><p>Solve the Dyson equation for a given Fock matrix.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.fock.FockLoop.auxiliary_shift">
+<span class="sig-name descname"><span class="pre">auxiliary_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.FockLoop.auxiliary_shift" title="Link to this definition">¶</a></dt>
+<dd><p>Optimise a shift in the auxiliary energies to best satisfy the
+electron number.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann, optional</span></dt><dd><p>Self-energy. If <cite>None</cite>, use <cite>self.se</cite>. Default value is
+<cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
+<cite>None</cite>), this method returns <cite>None</cite>.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.fock.FockLoop.kernel">
+<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.FockLoop.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Driver for the Fock loop.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">Integrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>converged</strong><span class="classifier">bool</span></dt><dd><p>Whether the loop has converged.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function object.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.fock.FockLoop.naux">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.fock.FockLoop.naux" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of auxiliary states.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.fock.FockLoop.nelec">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelec</span></span><a class="headerlink" href="#momentGW.fock.FockLoop.nelec" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of electrons.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.fock.FockLoop.nqmo">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nqmo</span></span><a class="headerlink" href="#momentGW.fock.FockLoop.nqmo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of quasiparticle MOs.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.fock.FockLoop.search_chempot">
+<span class="sig-name descname"><span class="pre">search_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.FockLoop.search_chempot" title="Link to this definition">¶</a></dt>
+<dd><p>Search for a chemical potential for a given Green’s function.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann, optional</span></dt><dd><p>Green’s function. If <cite>None</cite>, use <cite>self.gf</cite>. Default value is
+<cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>chempot</strong><span class="classifier">float</span></dt><dd><p>Chemical potential.</p>
+</dd>
+<dt><strong>nerr</strong><span class="classifier">float</span></dt><dd><p>Error in the number of electrons.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.fock.FockLoop.solve_dyson">
+<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.FockLoop.solve_dyson" title="Link to this definition">¶</a></dt>
+<dd><p>Solve the Dyson equation for a given Fock matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann, optional</span></dt><dd><p>Self-energy. If <cite>None</cite>, use <cite>self.se</cite>. Default value is
+<cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function.</p>
+</dd>
+<dt><strong>nerr</strong><span class="classifier">float</span></dt><dd><p>Error in the number of electrons.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
+<cite>None</cite>), this method simply diagonalises the Fock matrix and
+returns the Lehmann representation of the resulting zeroth-order
+Green’s function.</p>
+</dd></dl>
+
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.fock.minimize_chempot">
+<span class="sig-prename descclassname"><span class="pre">momentGW.fock.</span></span><span class="sig-name descname"><span class="pre">minimize_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxiter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">200</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.minimize_chempot" title="Link to this definition">¶</a></dt>
+<dd><p>Optimise the shift in auxiliary energies to satisfy the electron
+number.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy object.</p>
+</dd>
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix.</p>
+</dd>
+<dt><strong>nelec</strong><span class="classifier">int</span></dt><dd><p>Number of electrons.</p>
+</dd>
+<dt><strong>occupancy</strong><span class="classifier">int, optional</span></dt><dd><p>Number of electrons per state. Default value is <cite>2</cite>.</p>
+</dd>
+<dt><strong>x0</strong><span class="classifier">float, optional</span></dt><dd><p>Initial guess value. Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>tol</strong><span class="classifier">float, optional</span></dt><dd><p>Threshold in the number of electrons. Default value is <cite>1e-6</cite>.</p>
+</dd>
+<dt><strong>maxiter</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>200</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy object.</p>
+</dd>
+<dt><strong>opt</strong><span class="classifier">scipy.optimize.OptimizeResult</span></dt><dd><p>Result of the optimisation.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.fock.search_chempot">
+<span class="sig-prename descclassname"><span class="pre">momentGW.fock.</span></span><span class="sig-name descname"><span class="pre">search_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">w</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nphys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.search_chempot" title="Link to this definition">¶</a></dt>
+<dd><p>Search for a chemical potential.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>w</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Eigenvalues.</p>
+</dd>
+<dt><strong>v</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Eigenvectors.</p>
+</dd>
+<dt><strong>nphys</strong><span class="classifier">int</span></dt><dd><p>Number of physical states.</p>
+</dd>
+<dt><strong>nelec</strong><span class="classifier">int</span></dt><dd><p>Number of electrons.</p>
+</dd>
+<dt><strong>occupancy</strong><span class="classifier">int, optional</span></dt><dd><p>Number of electrons per state. Default value is <cite>2</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>chempot</strong><span class="classifier">float</span></dt><dd><p>Chemical potential.</p>
+</dd>
+<dt><strong>error</strong><span class="classifier">float</span></dt><dd><p>Error in the number of electrons.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
+      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
+        <div class="sphinxsidebarwrapper">
+<h1 class="logo"><a href="../index.html">momentGW</a></h1>
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+  <section id="module-momentGW.fsgw">
+<span id="momentgw-fsgw-module"></span><h1>momentGW.fsgw module<a class="headerlink" href="#module-momentGW.fsgw" title="Link to this heading">¶</a></h1>
+<p>Spin-restricted Fock matrix self-consistent GW via self-energy moment
+constraints for molecular systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.fsgw.fsGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.fsgw.</span></span><span class="sig-name descname"><span class="pre">fsGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fsgw.fsGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p>
+<p>Spin-restricted Fock matrix self-consistent GW via self-energy
+moment constraints for molecules.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.scf.SCF</span></dt><dd><p>PySCF mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_logical</strong><span class="classifier">callable, optional</span></dt><dd><p>Function that takes an iterable of booleans as input indicating
+whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite> have been
+satisfied, respectively, and returns a boolean indicating
+overall convergence. For example, the function <cite>all</cite> requires
+both metrics to be met, and <cite>any</cite> requires just one. Default
+value is <cite>all</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>solver</strong><span class="classifier">BaseGW, optional</span></dt><dd><p>Solver to use to obtain the self-energy. Compatible with any
+<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p>
+</dd>
+<dt><strong>solver_options</strong><span class="classifier">dict, optional</span></dt><dd><p>Keyword arguments to pass to the solver. Default value is an
+empty <cite>dict</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Get the molecule object.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.fsgw.fsGW.name" title="momentGW.fsgw.fsGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.fsgw.fsGW.check_convergence" title="momentGW.fsgw.fsGW.check_convergence"><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code></a>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.fsgw.fsGW.conv_logical" title="momentGW.fsgw.fsGW.conv_logical"><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code></a>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.fsgw.fsGW.project_basis" title="momentGW.fsgw.fsGW.project_basis"><code class="xref py py-obj docutils literal notranslate"><span class="pre">project_basis</span></code></a>(matrix, ovlp, mo1, mo2)</p></td>
+<td><p>Project a matrix from one basis to another.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.fsgw.fsGW.self_energy_to_moments" title="momentGW.fsgw.fsGW.self_energy_to_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">self_energy_to_moments</span></code></a>(se, nmom_max)</p></td>
+<td><p>Return the hole and particle moments for a self-energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.fsgw.fsGW.solver" title="momentGW.fsgw.fsGW.solver"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solver</span></code></a></p></td>
+<td><p>alias of <a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.check_convergence">
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fsgw.fsGW.check_convergence" title="Link to this definition">¶</a></dt>
+<dd><p>Check for convergence, and print a summary of changes.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies.</p>
+</dd>
+<dt><strong>mo_energy_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies from the previous iteration.</p>
+</dd>
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy.</p>
+</dd>
+<dt><strong>th_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy from the previous
+iteration.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy.</p>
+</dd>
+<dt><strong>tp_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy from the previous iteration.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.conv_logical">
+<span class="sig-name descname"><span class="pre">conv_logical</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iterable</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">/</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fsgw.fsGW.conv_logical" title="Link to this definition">¶</a></dt>
+<dd><p>Return True if bool(x) is True for all values x in the iterable.</p>
+<p>If the iterable is empty, return True.</p>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.conv_tol">
+<span class="sig-name descname"><span class="pre">conv_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.conv_tol" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.conv_tol_moms">
+<span class="sig-name descname"><span class="pre">conv_tol_moms</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.conv_tol_moms" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.damping">
+<span class="sig-name descname"><span class="pre">damping</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.damping" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.diis_space">
+<span class="sig-name descname"><span class="pre">diis_space</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.diis_space" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.fock_loop">
+<span class="sig-name descname"><span class="pre">fock_loop</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.fock_loop" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.max_cycle">
+<span class="sig-name descname"><span class="pre">max_cycle</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.max_cycle" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.fsgw.fsGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.optimise_chempot">
+<span class="sig-name descname"><span class="pre">optimise_chempot</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.optimise_chempot" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.project_basis">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fsgw.fsGW.project_basis" title="Link to this definition">¶</a></dt>
+<dd><p>Project a matrix from one basis to another.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>matrix</strong><span class="classifier">numpy.ndarray or dyson.Lehmann</span></dt><dd><p>Matrix to project. Can also be a <cite>dyson.Lehmann</cite> or object, in
+which case the <cite>couplings</cite> attribute is projected.</p>
+</dd>
+<dt><strong>ovlp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Overlap matrix in the shared (AO) basis.</p>
+</dd>
+<dt><strong>mo1</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First basis, rotates from the shared (AO) basis into the
+basis of <cite>matrix</cite>.</p>
+</dd>
+<dt><strong>mo2</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Second basis, rotates from the shared (AO) basis into the
+desired basis of the output.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>projected_matrix</strong><span class="classifier">numpy.ndarray or dyson.Lehmann</span></dt><dd><p>Matrix projected into the desired basis.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.self_energy_to_moments">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fsgw.fsGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Return the hole and particle moments for a self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy to compute the moments of.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Hole moments.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Particle moments.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.solver">
+<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.fsgw.fsGW.solver" title="Link to this definition">¶</a></dt>
+<dd><p>alias of <a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.solver_options">
+<span class="sig-name descname"><span class="pre">solver_options</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{}</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.solver_options" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.fsgw.kernel">
+<span class="sig-prename descclassname"><span class="pre">momentGW.fsgw.</span></span><span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fsgw.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Moment-constrained Fock matrix self-consistent GW.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>moments</strong><span class="classifier">tuple of numpy.ndarray, optional</span></dt><dd><p>Tuple of (hole, particle) moments, if passed then they will
+be used  as the initial guess instead of calculating them.
+Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function object.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy object.</p>
+</dd>
+<dt><strong>qp_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Quasiparticle energies.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
+      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
+        <div class="sphinxsidebarwrapper">
+<h1 class="logo"><a href="../index.html">momentGW</a></h1>
+
+
+
+
+
+
+
+
+<h3>Navigation</h3>
+
+<div class="relations">
+<h3>Related Topics</h3>
+<ul>
+  <li><a href="../index.html">Documentation overview</a><ul>
+  </ul></li>
+</ul>
+</div>
+<div id="searchbox" style="display: none" role="search">
+  <h3 id="searchlabel">Quick search</h3>
+    <div class="searchformwrapper">
+    <form class="search" action="../search.html" method="get">
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+        <div class="bodywrapper">
+          
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+          <div class="body" role="main">
+            
+  <section id="module-momentGW.gw">
+<span id="momentgw-gw-module"></span><h1>momentGW.gw module<a class="headerlink" href="#module-momentGW.gw" title="Link to this heading">¶</a></h1>
+<p>Spin-restricted one-shot GW via self-energy moment constraints for
+molecular systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.gw.GW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.gw.</span></span><span class="sig-name descname"><span class="pre">GW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseGW</span></code></a></p>
+<p>Spin-restricted one-shot GW via self-energy moment constraints for
+molecules.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.scf.SCF</span></dt><dd><p>PySCF mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>This approach is described in <a class="reference internal" href="#rd5fd33acc178-1" id="id1">[1]</a>.</p>
+<p class="rubric">References</p>
+<div role="list" class="citation-list">
+<div class="citation" id="rd5fd33acc178-1" role="doc-biblioentry">
+<span class="label"><span class="fn-bracket">[</span><a role="doc-backlink" href="#id1">1</a><span class="fn-bracket">]</span></span>
+<p>C. J. C. Scott, O. J. Backhouse, and G. H. Booth, 158, 12,
+2023.</p>
+</div>
+</div>
+<dl class="field-list simple">
+<dt class="field-odd">Attributes<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Get the molecule object.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.gw.GW.name" title="momentGW.gw.GW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.gw.GW.ao2mo" title="momentGW.gw.GW.ao2mo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code></a>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.gw.GW.build_se_moments" title="momentGW.gw.GW.build_se_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code></a>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.gw.GW.build_se_static" title="momentGW.gw.GW.build_se_static"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code></a>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.gw.GW.energy_gm" title="momentGW.gw.GW.energy_gm"><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code></a>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.gw.GW.energy_hf" title="momentGW.gw.GW.energy_hf"><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code></a>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.gw.GW.energy_nuc" title="momentGW.gw.GW.energy_nuc"><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code></a>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.gw.GW.init_gf" title="momentGW.gw.GW.init_gf"><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code></a>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.gw.GW.kernel" title="momentGW.gw.GW.kernel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code></a>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.gw.GW.make_rdm1" title="momentGW.gw.GW.make_rdm1"><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code></a>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.gw.GW.moment_error" title="momentGW.gw.GW.moment_error"><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code></a>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.gw.GW.solve_dyson" title="momentGW.gw.GW.solve_dyson"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code></a>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.gw.GW.ao2mo">
+<span class="sig-name descname"><span class="pre">ao2mo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.ao2mo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the integrals object.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>transform</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to transform the integrals object.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">Integrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<div class="admonition seealso">
+<p class="admonition-title">See also</p>
+<dl class="simple">
+<dt><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.ints.Integrals</span></code></a></dt><dd></dd>
+<dt><a class="reference internal" href="momentGW.thc.html#momentGW.thc.Integrals" title="momentGW.thc.Integrals"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.thc.Integrals</span></code></a></dt><dd></dd>
+</dl>
+</div>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.gw.GW.build_se_moments">
+<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.build_se_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">Integrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+<dt><strong>**kwargs</strong><span class="classifier">dict, optional</span></dt><dd><p>Additional keyword arguments passed to polarizability class.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se_moments_hole</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the hole self-energy. If <cite>self.diagonal_se</cite>,
+non-diagonal elements are set to zero.</p>
+</dd>
+<dt><strong>se_moments_part</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the particle self-energy. If <cite>self.diagonal_se</cite>,
+non-diagonal elements are set to zero.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<div class="admonition seealso">
+<p class="admonition-title">See also</p>
+<dl class="simple">
+<dt><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA" title="momentGW.rpa.dRPA"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.rpa.dRPA</span></code></a></dt><dd></dd>
+<dt><a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA" title="momentGW.tda.dTDA"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.tda.dTDA</span></code></a></dt><dd></dd>
+<dt><a class="reference internal" href="momentGW.thc.html#momentGW.thc.dTDA" title="momentGW.thc.dTDA"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.thc.dTDA</span></code></a></dt><dd></dd>
+</dl>
+</div>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.gw.GW.build_se_static">
+<span class="sig-name descname"><span class="pre">build_se_static</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.build_se_static" title="Link to this definition">¶</a></dt>
+<dd><p>Build the static part of the self-energy, including the Fock
+matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">Integrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se_static</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Static part of the self-energy. If <cite>self.diagonal_se</cite>,
+non-diagonal elements are set to zero.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.gw.GW.energy_gm">
+<span class="sig-name descname"><span class="pre">energy_gm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">g0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.energy_gm" title="Link to this definition">¶</a></dt>
+<dd><p>Calculate the two-body (Galitskii–Migdal) energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann, optional</span></dt><dd><p>Green’s function object. If <cite>None</cite>, use <cite>self.gf</cite>. Default
+value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann, optional</span></dt><dd><p>Self-energy object. If <cite>None</cite>, use <cite>self.se</cite>. Default value
+is <cite>None</cite>.</p>
+</dd>
+<dt><strong>g0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use the mean-field Green’s function. Default
+value is <cite>True</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>e_2b</strong><span class="classifier">float</span></dt><dd><p>Two-body energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.gw.GW.energy_hf">
+<span class="sig-name descname"><span class="pre">energy_hf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.energy_hf" title="Link to this definition">¶</a></dt>
+<dd><p>Calculate the one-body (Hartree–Fock) energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann, optional</span></dt><dd><p>Green’s function object. If <cite>None</cite>, use either <cite>self.gf</cite>, or
+the mean-field Green’s function. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">Integrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>e_1b</strong><span class="classifier">float</span></dt><dd><p>One-body energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.gw.GW.energy_nuc">
+<span class="sig-name descname"><span class="pre">energy_nuc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.energy_nuc" title="Link to this definition">¶</a></dt>
+<dd><p>Calculate the nuclear repulsion energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>e_nuc</strong><span class="classifier">float</span></dt><dd><p>Nuclear repulsion energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.gw.GW.init_gf">
+<span class="sig-name descname"><span class="pre">init_gf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.init_gf" title="Link to this definition">¶</a></dt>
+<dd><p>Initialise the mean-field Green’s function.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Molecular orbital energies. Default value is
+<cite>self.mo_energy</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Mean-field Green’s function.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.gw.GW.kernel">
+<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Driver for the method.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>moments</strong><span class="classifier">tuple of numpy.ndarray, optional</span></dt><dd><p>Tuple of (hole, particle) moments, if passed then they will
+be used instead of calculating them. Default value is
+<cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">Integrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>converged</strong><span class="classifier">bool</span></dt><dd><p>Whether the solver converged. For single-shot calculations,
+this is always <cite>True</cite>.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function object.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy object.</p>
+</dd>
+<dt><strong>qp_energy</strong><span class="classifier">NoneType</span></dt><dd><p>Quasiparticle energies. For most GW methods, this is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.gw.GW.make_rdm1">
+<span class="sig-name descname"><span class="pre">make_rdm1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.make_rdm1" title="Link to this definition">¶</a></dt>
+<dd><p>Get the first-order reduced density matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann, optional</span></dt><dd><p>Green’s function object. If <cite>None</cite>, use either <cite>self.gf</cite>, or
+the mean-field Green’s function. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>rdm1</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First-order reduced density matrix.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.gw.GW.moment_error">
+<span class="sig-name descname"><span class="pre">moment_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_moments_hole</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_moments_part</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.moment_error" title="Link to this definition">¶</a></dt>
+<dd><p>Return the error in the moments.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>se_moments_hole</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the hole self-energy.</p>
+</dd>
+<dt><strong>se_moments_part</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the particle self-energy.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy object.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>eh</strong><span class="classifier">float</span></dt><dd><p>Error in the hole moments.</p>
+</dd>
+<dt><strong>ep</strong><span class="classifier">float</span></dt><dd><p>Error in the particle moments.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.gw.GW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.gw.GW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.gw.GW.solve_dyson">
+<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_moments_hole</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_moments_part</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_static</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.solve_dyson" title="Link to this definition">¶</a></dt>
+<dd><p>Solve the Dyson equation due to a self-energy resulting from a
+list of hole and particle moments, along with a static
+contribution.</p>
+<p>Also finds a chemical potential best satisfying the physical
+number of electrons. If <cite>self.optimise_chempot</cite>, this will
+shift the self-energy poles relative to the Green’s function,
+which is a partial self-consistency that better conserves the
+particle number.</p>
+<p>If <cite>self.fock_loop</cite>, this function will also require that the
+outputted Green’s function is self-consistent with respect to
+the corresponding density and Fock matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>se_moments_hole</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the hole self-energy.</p>
+</dd>
+<dt><strong>se_moments_part</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the particle self-energy.</p>
+</dd>
+<dt><strong>se_static</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Static part of the self-energy.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">Integrals</span></dt><dd><p>Integrals object. Required if <cite>self.fock_loop</cite> is <cite>True</cite>.
+Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function object.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<div class="admonition seealso">
+<p class="admonition-title">See also</p>
+<dl class="simple">
+<dt><a class="reference internal" href="momentGW.fock.html#momentGW.fock.FockLoop" title="momentGW.fock.FockLoop"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.fock.FockLoop</span></code></a></dt><dd></dd>
+</dl>
+</div>
+</dd></dl>
+
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.gw.kernel">
+<span class="sig-prename descclassname"><span class="pre">momentGW.gw.</span></span><span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Moment-constrained one-shot GW.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>moments</strong><span class="classifier">tuple of numpy.ndarray, optional</span></dt><dd><p>Tuple of (hole, particle) moments, if passed then they will
+be used instead of calculating them. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag. Always <cite>True</cite> for GW, returned for
+compatibility with other GW methods.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function object.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy object.</p>
+</dd>
+<dt><strong>qp_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Quasiparticle energies. Always <cite>None</cite> for GW, returned for
+compatibility with other GW methods.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>This approach is described in <a class="reference internal" href="#r71792e0f9b21-1" id="id3">[1]</a>.</p>
+<p class="rubric">References</p>
+<div role="list" class="citation-list">
+<div class="citation" id="r71792e0f9b21-1" role="doc-biblioentry">
+<span class="label"><span class="fn-bracket">[</span><a role="doc-backlink" href="#id3">1</a><span class="fn-bracket">]</span></span>
+<p>C. J. C. Scott, O. J. Backhouse, and G. H. Booth, 158, 12,
+2023.</p>
+</div>
+</div>
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
+      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
+        <div class="sphinxsidebarwrapper">
+<h1 class="logo"><a href="../index.html">momentGW</a></h1>
+
+
+
+
+
+
+
+
+<h3>Navigation</h3>
+
+<div class="relations">
+<h3>Related Topics</h3>
+<ul>
+  <li><a href="../index.html">Documentation overview</a><ul>
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+    <form class="search" action="../search.html" method="get">
+      <input type="text" name="q" aria-labelledby="searchlabel" autocomplete="off" autocorrect="off" autocapitalize="off" spellcheck="false"/>
+      <input type="submit" value="Go" />
+    </form>
+    </div>
+</div>
+<script>document.getElementById('searchbox').style.display = "block"</script>
+
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+
+        </div>
+      </div>
+      <div class="clearer"></div>
+    </div>
+    <div class="footer">
+      &#169;2024, Oliver J. Backhouse.
+      
+      |
+      Powered by <a href="https://www.sphinx-doc.org/">Sphinx 7.2.6</a>
+      &amp; <a href="https://alabaster.readthedocs.io">Alabaster 0.7.16</a>
+      
+      |
+      <a href="../_sources/api/momentGW.gw.rst.txt"
+          rel="nofollow">Page source</a>
+    </div>
+
+    
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+    
+  </body>
+</html>
\ No newline at end of file
diff --git a/api/momentGW.html b/api/momentGW.html
index a079091e..725f7186 100644
--- a/api/momentGW.html
+++ b/api/momentGW.html
@@ -11,7 +11,6 @@
     <script src="../_static/documentation_options.js?v=5929fcd5"></script>
     <script src="../_static/doctools.js?v=888ff710"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
-    <script async="async" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
     <link rel="index" title="Index" href="../genindex.html" />
     <link rel="search" title="Search" href="../search.html" />
    
@@ -41,200 +40,64 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.html#subpackages">Subpackages</a><ul>
 <li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.html">momentGW.pbc.uhf package</a><ul>
 <li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#submodules">Submodules</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.base">momentGW.pbc.uhf.base module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.evgw">momentGW.pbc.uhf.evgw module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.fock">momentGW.pbc.uhf.fock module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.fsgw">momentGW.pbc.uhf.fsgw module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.gw">momentGW.pbc.uhf.gw module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.ints">momentGW.pbc.uhf.ints module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.qsgw">momentGW.pbc.uhf.qsgw module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.scgw">momentGW.pbc.uhf.scgw module</a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.tda">momentGW.pbc.uhf.tda module</a></li>
 <li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf">Module contents</a></li>
 </ul>
 </li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.html#submodules">Submodules</a></li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.base">momentGW.pbc.base module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.base.BaseKGW"><code class="docutils literal notranslate"><span class="pre">BaseKGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.base.BaseKGW.cell"><code class="docutils literal notranslate"><span class="pre">BaseKGW.cell</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.base.BaseKGW.compression"><code class="docutils literal notranslate"><span class="pre">BaseKGW.compression</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.base.BaseKGW.fc"><code class="docutils literal notranslate"><span class="pre">BaseKGW.fc</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.base.BaseKGW.get_nmo"><code class="docutils literal notranslate"><span class="pre">BaseKGW.get_nmo()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.base.BaseKGW.get_nocc"><code class="docutils literal notranslate"><span class="pre">BaseKGW.get_nocc()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.base.BaseKGW.kpts"><code class="docutils literal notranslate"><span class="pre">BaseKGW.kpts</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.base.BaseKGW.mol"><code class="docutils literal notranslate"><span class="pre">BaseKGW.mol</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.base.BaseKGW.nkpts"><code class="docutils literal notranslate"><span class="pre">BaseKGW.nkpts</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.base.BaseKGW.nmo"><code class="docutils literal notranslate"><span class="pre">BaseKGW.nmo</span></code></a></li>
-</ul>
-</li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.html#submodules">Submodules</a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.base.html">momentGW.pbc.base module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW"><code class="docutils literal notranslate"><span class="pre">BaseKGW</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.evgw">momentGW.pbc.evgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.evgw.evKGW"><code class="docutils literal notranslate"><span class="pre">evKGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.evgw.evKGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">evKGW.check_convergence()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.evgw.evKGW.name"><code class="docutils literal notranslate"><span class="pre">evKGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.evgw.evKGW.remove_unphysical_poles"><code class="docutils literal notranslate"><span class="pre">evKGW.remove_unphysical_poles()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.evgw.html">momentGW.pbc.evgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.evgw.html#momentGW.pbc.evgw.evKGW"><code class="docutils literal notranslate"><span class="pre">evKGW</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.fock.html">momentGW.pbc.fock module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop"><code class="docutils literal notranslate"><span class="pre">FockLoop</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.minimize_chempot"><code class="docutils literal notranslate"><span class="pre">minimize_chempot()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.search_chempot"><code class="docutils literal notranslate"><span class="pre">search_chempot()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.search_chempot_constrained"><code class="docutils literal notranslate"><span class="pre">search_chempot_constrained()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.search_chempot_unconstrained"><code class="docutils literal notranslate"><span class="pre">search_chempot_unconstrained()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.fock">momentGW.pbc.fock module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fock.FockLoop"><code class="docutils literal notranslate"><span class="pre">FockLoop</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fock.FockLoop.auxiliary_shift"><code class="docutils literal notranslate"><span class="pre">FockLoop.auxiliary_shift()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fock.FockLoop.kernel"><code class="docutils literal notranslate"><span class="pre">FockLoop.kernel()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fock.FockLoop.kpts"><code class="docutils literal notranslate"><span class="pre">FockLoop.kpts</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fock.FockLoop.naux"><code class="docutils literal notranslate"><span class="pre">FockLoop.naux</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fock.FockLoop.nqmo"><code class="docutils literal notranslate"><span class="pre">FockLoop.nqmo</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fock.FockLoop.search_chempot"><code class="docutils literal notranslate"><span class="pre">FockLoop.search_chempot()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fock.FockLoop.solve_dyson"><code class="docutils literal notranslate"><span class="pre">FockLoop.solve_dyson()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.fsgw.html">momentGW.pbc.fsgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.fsgw.html#momentGW.pbc.fsgw.fsKGW"><code class="docutils literal notranslate"><span class="pre">fsKGW</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fock.minimize_chempot"><code class="docutils literal notranslate"><span class="pre">minimize_chempot()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fock.search_chempot"><code class="docutils literal notranslate"><span class="pre">search_chempot()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fock.search_chempot_constrained"><code class="docutils literal notranslate"><span class="pre">search_chempot_constrained()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fock.search_chempot_unconstrained"><code class="docutils literal notranslate"><span class="pre">search_chempot_unconstrained()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.gw.html">momentGW.pbc.gw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW"><code class="docutils literal notranslate"><span class="pre">KGW</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.fsgw">momentGW.pbc.fsgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fsgw.fsKGW"><code class="docutils literal notranslate"><span class="pre">fsKGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fsgw.fsKGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">fsKGW.check_convergence()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fsgw.fsKGW.name"><code class="docutils literal notranslate"><span class="pre">fsKGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fsgw.fsKGW.project_basis"><code class="docutils literal notranslate"><span class="pre">fsKGW.project_basis()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fsgw.fsKGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">fsKGW.self_energy_to_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fsgw.fsKGW.solver"><code class="docutils literal notranslate"><span class="pre">fsKGW.solver</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html">momentGW.pbc.ints module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals"><code class="docutils literal notranslate"><span class="pre">KIntegrals</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html">momentGW.pbc.kpts module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints"><code class="docutils literal notranslate"><span class="pre">KPoints</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.allow_single_kpt"><code class="docutils literal notranslate"><span class="pre">allow_single_kpt()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.gw">momentGW.pbc.gw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.gw.KGW"><code class="docutils literal notranslate"><span class="pre">KGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.gw.KGW.ao2mo"><code class="docutils literal notranslate"><span class="pre">KGW.ao2mo()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.gw.KGW.build_se_moments"><code class="docutils literal notranslate"><span class="pre">KGW.build_se_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.gw.KGW.build_se_static"><code class="docutils literal notranslate"><span class="pre">KGW.build_se_static()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.gw.KGW.energy_gm"><code class="docutils literal notranslate"><span class="pre">KGW.energy_gm()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.gw.KGW.energy_hf"><code class="docutils literal notranslate"><span class="pre">KGW.energy_hf()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.gw.KGW.init_gf"><code class="docutils literal notranslate"><span class="pre">KGW.init_gf()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.gw.KGW.interpolate"><code class="docutils literal notranslate"><span class="pre">KGW.interpolate()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.gw.KGW.kernel"><code class="docutils literal notranslate"><span class="pre">KGW.kernel()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.gw.KGW.make_rdm1"><code class="docutils literal notranslate"><span class="pre">KGW.make_rdm1()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.gw.KGW.name"><code class="docutils literal notranslate"><span class="pre">KGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.gw.KGW.solve_dyson"><code class="docutils literal notranslate"><span class="pre">KGW.solve_dyson()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.qsgw.html">momentGW.pbc.qsgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW"><code class="docutils literal notranslate"><span class="pre">qsKGW</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.rpa.html">momentGW.pbc.rpa module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA"><code class="docutils literal notranslate"><span class="pre">dRPA</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.ints">momentGW.pbc.ints module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals"><code class="docutils literal notranslate"><span class="pre">KIntegrals</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.Lai"><code class="docutils literal notranslate"><span class="pre">KIntegrals.Lai</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_cderi_from_thc"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_cderi_from_thc()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_compression_metric"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_compression_metric()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_ewald"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_ewald()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_fock"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_fock()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_j"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_j()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_jk"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_jk()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_k"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_k()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_veff"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_veff()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.madelung"><code class="docutils literal notranslate"><span class="pre">KIntegrals.madelung</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.naux"><code class="docutils literal notranslate"><span class="pre">KIntegrals.naux</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.naux_full"><code class="docutils literal notranslate"><span class="pre">KIntegrals.naux_full</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.nmo"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nmo</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.nmo_g"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nmo_g</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.nmo_w"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nmo_w</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.nocc"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nocc</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.nocc_w"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nocc_w</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.nvir"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nvir</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.nvir_w"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nvir_w</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.transform"><code class="docutils literal notranslate"><span class="pre">KIntegrals.transform()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.update_coeffs"><code class="docutils literal notranslate"><span class="pre">KIntegrals.update_coeffs()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.scgw.html">momentGW.pbc.scgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.scgw.html#momentGW.pbc.scgw.scKGW"><code class="docutils literal notranslate"><span class="pre">scKGW</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.tda.html">momentGW.pbc.tda module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.kpts">momentGW.pbc.kpts module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints"><code class="docutils literal notranslate"><span class="pre">KPoints</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints.T"><code class="docutils literal notranslate"><span class="pre">KPoints.T</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints.conserve"><code class="docutils literal notranslate"><span class="pre">KPoints.conserve()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints.get_abs_kpts"><code class="docutils literal notranslate"><span class="pre">KPoints.get_abs_kpts()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints.get_scaled_kpts"><code class="docutils literal notranslate"><span class="pre">KPoints.get_scaled_kpts()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints.hash_kpts"><code class="docutils literal notranslate"><span class="pre">KPoints.hash_kpts()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints.index"><code class="docutils literal notranslate"><span class="pre">KPoints.index()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints.interpolate"><code class="docutils literal notranslate"><span class="pre">KPoints.interpolate()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints.is_zero"><code class="docutils literal notranslate"><span class="pre">KPoints.is_zero()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints.kmesh"><code class="docutils literal notranslate"><span class="pre">KPoints.kmesh</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints.loop"><code class="docutils literal notranslate"><span class="pre">KPoints.loop()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints.loop_size"><code class="docutils literal notranslate"><span class="pre">KPoints.loop_size()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints.member"><code class="docutils literal notranslate"><span class="pre">KPoints.member()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints.tol_decimals"><code class="docutils literal notranslate"><span class="pre">KPoints.tol_decimals</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints.translation_vectors"><code class="docutils literal notranslate"><span class="pre">KPoints.translation_vectors()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.KPoints.wrap_around"><code class="docutils literal notranslate"><span class="pre">KPoints.wrap_around()</span></code></a></li>
-</ul>
-</li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.kpts.allow_single_kpt"><code class="docutils literal notranslate"><span class="pre">allow_single_kpt()</span></code></a></li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.qsgw">momentGW.pbc.qsgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.qsgw.qsKGW"><code class="docutils literal notranslate"><span class="pre">qsKGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.qsgw.qsKGW.build_static_potential"><code class="docutils literal notranslate"><span class="pre">qsKGW.build_static_potential()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.qsgw.qsKGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">qsKGW.check_convergence()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.qsgw.qsKGW.name"><code class="docutils literal notranslate"><span class="pre">qsKGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.qsgw.qsKGW.project_basis"><code class="docutils literal notranslate"><span class="pre">qsKGW.project_basis()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.qsgw.qsKGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">qsKGW.self_energy_to_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.qsgw.qsKGW.solver"><code class="docutils literal notranslate"><span class="pre">qsKGW.solver</span></code></a></li>
-</ul>
-</li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.rpa">momentGW.pbc.rpa module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.rpa.dRPA"><code class="docutils literal notranslate"><span class="pre">dRPA</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.rpa.dRPA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dRPA.build_dd_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.rpa.dRPA.eval_diag_main_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_diag_main_integral()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.rpa.dRPA.eval_diag_offset_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_diag_offset_integral()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.rpa.dRPA.eval_main_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_main_integral()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.rpa.dRPA.eval_offset_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_offset_integral()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.rpa.dRPA.integrate"><code class="docutils literal notranslate"><span class="pre">dRPA.integrate()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.rpa.dRPA.optimise_main_quad"><code class="docutils literal notranslate"><span class="pre">dRPA.optimise_main_quad()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.rpa.dRPA.optimise_offset_quad"><code class="docutils literal notranslate"><span class="pre">dRPA.optimise_offset_quad()</span></code></a></li>
-</ul>
-</li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.scgw">momentGW.pbc.scgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.scgw.scKGW"><code class="docutils literal notranslate"><span class="pre">scKGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.scgw.scKGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">scKGW.check_convergence()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.scgw.scKGW.name"><code class="docutils literal notranslate"><span class="pre">scKGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.scgw.scKGW.remove_unphysical_poles"><code class="docutils literal notranslate"><span class="pre">scKGW.remove_unphysical_poles()</span></code></a></li>
-</ul>
-</li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.tda">momentGW.pbc.tda module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.tda.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.tda.dTDA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.tda.dTDA.build_se_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_se_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.tda.dTDA.convolve"><code class="docutils literal notranslate"><span class="pre">dTDA.convolve()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.tda.dTDA.kernel"><code class="docutils literal notranslate"><span class="pre">dTDA.kernel()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.tda.dTDA.kpts"><code class="docutils literal notranslate"><span class="pre">dTDA.kpts</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.tda.dTDA.nkpts"><code class="docutils literal notranslate"><span class="pre">dTDA.nkpts</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.tda.dTDA.nov"><code class="docutils literal notranslate"><span class="pre">dTDA.nov</span></code></a></li>
-</ul>
-</li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.html#module-momentGW.pbc.thc">momentGW.pbc.thc module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.thc.KIntegrals"><code class="docutils literal notranslate"><span class="pre">KIntegrals</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.thc.KIntegrals.get_j"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_j()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.thc.KIntegrals.get_k"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_k()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.thc.KIntegrals.import_thc_components"><code class="docutils literal notranslate"><span class="pre">KIntegrals.import_thc_components()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.thc.KIntegrals.naux"><code class="docutils literal notranslate"><span class="pre">KIntegrals.naux</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.thc.KIntegrals.nkpts"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nkpts</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.thc.KIntegrals.transform"><code class="docutils literal notranslate"><span class="pre">KIntegrals.transform()</span></code></a></li>
-</ul>
-</li>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.thc.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.thc.dTDA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.thc.dTDA.build_se_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_se_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.thc.html">momentGW.pbc.thc module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals"><code class="docutils literal notranslate"><span class="pre">KIntegrals</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.thc.html#momentGW.pbc.thc.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a></li>
 </ul>
 </li>
 </ul>
@@ -243,3754 +106,400 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 </ul>
 </li>
 <li class="toctree-l1"><a class="reference internal" href="momentGW.uhf.html">momentGW.uhf package</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.html#submodules">Submodules</a></li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.base">momentGW.uhf.base module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.base.BaseUGW"><code class="docutils literal notranslate"><span class="pre">BaseUGW</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.html#submodules">Submodules</a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.base.html">momentGW.uhf.base module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.base.html#momentGW.uhf.base.BaseUGW"><code class="docutils literal notranslate"><span class="pre">BaseUGW</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.evgw">momentGW.uhf.evgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.evgw.evUGW"><code class="docutils literal notranslate"><span class="pre">evUGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.evgw.evUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">evUGW.check_convergence()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.evgw.evUGW.name"><code class="docutils literal notranslate"><span class="pre">evUGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.evgw.evUGW.remove_unphysical_poles"><code class="docutils literal notranslate"><span class="pre">evUGW.remove_unphysical_poles()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.evgw.html">momentGW.uhf.evgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.evgw.html#momentGW.uhf.evgw.evUGW"><code class="docutils literal notranslate"><span class="pre">evUGW</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.fock.html">momentGW.uhf.fock module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop"><code class="docutils literal notranslate"><span class="pre">FockLoop</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.fock">momentGW.uhf.fock module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.fock.FockLoop"><code class="docutils literal notranslate"><span class="pre">FockLoop</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.fock.FockLoop.auxiliary_shift"><code class="docutils literal notranslate"><span class="pre">FockLoop.auxiliary_shift()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.fock.FockLoop.kernel"><code class="docutils literal notranslate"><span class="pre">FockLoop.kernel()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.fock.FockLoop.naux"><code class="docutils literal notranslate"><span class="pre">FockLoop.naux</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.fock.FockLoop.nelec"><code class="docutils literal notranslate"><span class="pre">FockLoop.nelec</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.fock.FockLoop.nqmo"><code class="docutils literal notranslate"><span class="pre">FockLoop.nqmo</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.fock.FockLoop.search_chempot"><code class="docutils literal notranslate"><span class="pre">FockLoop.search_chempot()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.fock.FockLoop.solve_dyson"><code class="docutils literal notranslate"><span class="pre">FockLoop.solve_dyson()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.fsgw.html">momentGW.uhf.fsgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.fsgw.html#momentGW.uhf.fsgw.fsUGW"><code class="docutils literal notranslate"><span class="pre">fsUGW</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.gw.html">momentGW.uhf.gw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW"><code class="docutils literal notranslate"><span class="pre">UGW</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.fsgw">momentGW.uhf.fsgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.fsgw.fsUGW"><code class="docutils literal notranslate"><span class="pre">fsUGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.fsgw.fsUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">fsUGW.check_convergence()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.fsgw.fsUGW.name"><code class="docutils literal notranslate"><span class="pre">fsUGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.fsgw.fsUGW.project_basis"><code class="docutils literal notranslate"><span class="pre">fsUGW.project_basis()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.fsgw.fsUGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">fsUGW.self_energy_to_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.fsgw.fsUGW.solver"><code class="docutils literal notranslate"><span class="pre">fsUGW.solver</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html">momentGW.uhf.ints module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals"><code class="docutils literal notranslate"><span class="pre">UIntegrals</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.qsgw.html">momentGW.uhf.qsgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW"><code class="docutils literal notranslate"><span class="pre">qsUGW</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.gw">momentGW.uhf.gw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.gw.UGW"><code class="docutils literal notranslate"><span class="pre">UGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.gw.UGW.ao2mo"><code class="docutils literal notranslate"><span class="pre">UGW.ao2mo()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.gw.UGW.build_se_moments"><code class="docutils literal notranslate"><span class="pre">UGW.build_se_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.gw.UGW.build_se_static"><code class="docutils literal notranslate"><span class="pre">UGW.build_se_static()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.gw.UGW.energy_gm"><code class="docutils literal notranslate"><span class="pre">UGW.energy_gm()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.gw.UGW.energy_hf"><code class="docutils literal notranslate"><span class="pre">UGW.energy_hf()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.gw.UGW.init_gf"><code class="docutils literal notranslate"><span class="pre">UGW.init_gf()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.gw.UGW.kernel"><code class="docutils literal notranslate"><span class="pre">UGW.kernel()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.gw.UGW.make_rdm1"><code class="docutils literal notranslate"><span class="pre">UGW.make_rdm1()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.gw.UGW.name"><code class="docutils literal notranslate"><span class="pre">UGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.gw.UGW.solve_dyson"><code class="docutils literal notranslate"><span class="pre">UGW.solve_dyson()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.rpa.html">momentGW.uhf.rpa module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.rpa.html#momentGW.uhf.rpa.dRPA"><code class="docutils literal notranslate"><span class="pre">dRPA</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.scgw.html">momentGW.uhf.scgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.scgw.html#momentGW.uhf.scgw.scUGW"><code class="docutils literal notranslate"><span class="pre">scUGW</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.ints">momentGW.uhf.ints module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals"><code class="docutils literal notranslate"><span class="pre">UIntegrals</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.Lia"><code class="docutils literal notranslate"><span class="pre">UIntegrals.Lia</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.Lpq"><code class="docutils literal notranslate"><span class="pre">UIntegrals.Lpq</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.Lpx"><code class="docutils literal notranslate"><span class="pre">UIntegrals.Lpx</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.dtype"><code class="docutils literal notranslate"><span class="pre">UIntegrals.dtype</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.get_compression_metric"><code class="docutils literal notranslate"><span class="pre">UIntegrals.get_compression_metric()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.get_fock"><code class="docutils literal notranslate"><span class="pre">UIntegrals.get_fock()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.get_j"><code class="docutils literal notranslate"><span class="pre">UIntegrals.get_j()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.get_jk"><code class="docutils literal notranslate"><span class="pre">UIntegrals.get_jk()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.get_k"><code class="docutils literal notranslate"><span class="pre">UIntegrals.get_k()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.get_veff"><code class="docutils literal notranslate"><span class="pre">UIntegrals.get_veff()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.is_bare"><code class="docutils literal notranslate"><span class="pre">UIntegrals.is_bare</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.mo_coeff_g"><code class="docutils literal notranslate"><span class="pre">UIntegrals.mo_coeff_g</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.mo_coeff_w"><code class="docutils literal notranslate"><span class="pre">UIntegrals.mo_coeff_w</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.mo_occ_w"><code class="docutils literal notranslate"><span class="pre">UIntegrals.mo_occ_w</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.naux"><code class="docutils literal notranslate"><span class="pre">UIntegrals.naux</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.naux_full"><code class="docutils literal notranslate"><span class="pre">UIntegrals.naux_full</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.nmo"><code class="docutils literal notranslate"><span class="pre">UIntegrals.nmo</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.nmo_g"><code class="docutils literal notranslate"><span class="pre">UIntegrals.nmo_g</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.nmo_w"><code class="docutils literal notranslate"><span class="pre">UIntegrals.nmo_w</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.nocc"><code class="docutils literal notranslate"><span class="pre">UIntegrals.nocc</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.nocc_w"><code class="docutils literal notranslate"><span class="pre">UIntegrals.nocc_w</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.nvir"><code class="docutils literal notranslate"><span class="pre">UIntegrals.nvir</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.nvir_w"><code class="docutils literal notranslate"><span class="pre">UIntegrals.nvir_w</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.transform"><code class="docutils literal notranslate"><span class="pre">UIntegrals.transform()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.update_coeffs"><code class="docutils literal notranslate"><span class="pre">UIntegrals.update_coeffs()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.tda.html">momentGW.uhf.tda module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a></li>
 </ul>
 </li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.qsgw">momentGW.uhf.qsgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.qsgw.qsUGW"><code class="docutils literal notranslate"><span class="pre">qsUGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.qsgw.qsUGW.build_static_potential"><code class="docutils literal notranslate"><span class="pre">qsUGW.build_static_potential()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.qsgw.qsUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">qsUGW.check_convergence()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.qsgw.qsUGW.name"><code class="docutils literal notranslate"><span class="pre">qsUGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.qsgw.qsUGW.project_basis"><code class="docutils literal notranslate"><span class="pre">qsUGW.project_basis()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.qsgw.qsUGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">qsUGW.self_energy_to_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.qsgw.qsUGW.solver"><code class="docutils literal notranslate"><span class="pre">qsUGW.solver</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf">Module contents</a></li>
 </ul>
 </li>
 </ul>
+</div>
+</section>
+<section id="submodules">
+<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading">¶</a></h2>
+<div class="toctree-wrapper compound">
+<ul>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.base.html">momentGW.base module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base"><code class="docutils literal notranslate"><span class="pre">Base</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base.active"><code class="docutils literal notranslate"><span class="pre">Base.active</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base.kernel"><code class="docutils literal notranslate"><span class="pre">Base.kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base.mo_coeff"><code class="docutils literal notranslate"><span class="pre">Base.mo_coeff</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base.mo_coeff_with_frozen"><code class="docutils literal notranslate"><span class="pre">Base.mo_coeff_with_frozen</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base.mo_energy"><code class="docutils literal notranslate"><span class="pre">Base.mo_energy</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base.mo_energy_with_frozen"><code class="docutils literal notranslate"><span class="pre">Base.mo_energy_with_frozen</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base.mo_occ"><code class="docutils literal notranslate"><span class="pre">Base.mo_occ</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base.mo_occ_with_frozen"><code class="docutils literal notranslate"><span class="pre">Base.mo_occ_with_frozen</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base.mol"><code class="docutils literal notranslate"><span class="pre">Base.mol</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base.nao"><code class="docutils literal notranslate"><span class="pre">Base.nao</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base.nmo"><code class="docutils literal notranslate"><span class="pre">Base.nmo</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base.nocc"><code class="docutils literal notranslate"><span class="pre">Base.nocc</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base.run"><code class="docutils literal notranslate"><span class="pre">Base.run()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.Base.with_df"><code class="docutils literal notranslate"><span class="pre">Base.with_df</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW"><code class="docutils literal notranslate"><span class="pre">BaseGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.ao2mo"><code class="docutils literal notranslate"><span class="pre">BaseGW.ao2mo()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.build_se_moments"><code class="docutils literal notranslate"><span class="pre">BaseGW.build_se_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.build_se_static"><code class="docutils literal notranslate"><span class="pre">BaseGW.build_se_static()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.compression"><code class="docutils literal notranslate"><span class="pre">BaseGW.compression</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.compression_tol"><code class="docutils literal notranslate"><span class="pre">BaseGW.compression_tol</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.diagonal_se"><code class="docutils literal notranslate"><span class="pre">BaseGW.diagonal_se</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.fock_loop"><code class="docutils literal notranslate"><span class="pre">BaseGW.fock_loop</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.fock_opts"><code class="docutils literal notranslate"><span class="pre">BaseGW.fock_opts</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.has_fock_loop"><code class="docutils literal notranslate"><span class="pre">BaseGW.has_fock_loop</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.kernel"><code class="docutils literal notranslate"><span class="pre">BaseGW.kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.name"><code class="docutils literal notranslate"><span class="pre">BaseGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.npoints"><code class="docutils literal notranslate"><span class="pre">BaseGW.npoints</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.optimise_chempot"><code class="docutils literal notranslate"><span class="pre">BaseGW.optimise_chempot</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.polarizability"><code class="docutils literal notranslate"><span class="pre">BaseGW.polarizability</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.qp_energy"><code class="docutils literal notranslate"><span class="pre">BaseGW.qp_energy</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.solve_dyson"><code class="docutils literal notranslate"><span class="pre">BaseGW.solve_dyson()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW.thc_opts"><code class="docutils literal notranslate"><span class="pre">BaseGW.thc_opts</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.bse.html">momentGW.bse module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.BSE"><code class="docutils literal notranslate"><span class="pre">BSE</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.BSE.ao2mo"><code class="docutils literal notranslate"><span class="pre">BSE.ao2mo()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.BSE.build_dd_moment_inv"><code class="docutils literal notranslate"><span class="pre">BSE.build_dd_moment_inv()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.BSE.build_dp_moments"><code class="docutils literal notranslate"><span class="pre">BSE.build_dp_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.BSE.build_matvec"><code class="docutils literal notranslate"><span class="pre">BSE.build_matvec()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.BSE.excitation"><code class="docutils literal notranslate"><span class="pre">BSE.excitation</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.BSE.kernel"><code class="docutils literal notranslate"><span class="pre">BSE.kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.BSE.name"><code class="docutils literal notranslate"><span class="pre">BSE.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.BSE.polarizability"><code class="docutils literal notranslate"><span class="pre">BSE.polarizability</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.BSE.solve_bse"><code class="docutils literal notranslate"><span class="pre">BSE.solve_bse()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.cpBSE"><code class="docutils literal notranslate"><span class="pre">cpBSE</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.cpBSE.build_dp_moments"><code class="docutils literal notranslate"><span class="pre">cpBSE.build_dp_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.cpBSE.eta"><code class="docutils literal notranslate"><span class="pre">cpBSE.eta</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.cpBSE.grid"><code class="docutils literal notranslate"><span class="pre">cpBSE.grid</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.cpBSE.name"><code class="docutils literal notranslate"><span class="pre">cpBSE.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.cpBSE.scale"><code class="docutils literal notranslate"><span class="pre">cpBSE.scale</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.cpBSE.solve_bse"><code class="docutils literal notranslate"><span class="pre">cpBSE.solve_bse()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.bse.html#momentGW.bse.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.energy.html">momentGW.energy module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.energy.html#momentGW.energy.galitskii_migdal"><code class="docutils literal notranslate"><span class="pre">galitskii_migdal()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.energy.html#momentGW.energy.galitskii_migdal_g0"><code class="docutils literal notranslate"><span class="pre">galitskii_migdal_g0()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.energy.html#momentGW.energy.hartree_fock"><code class="docutils literal notranslate"><span class="pre">hartree_fock()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.evgw.html">momentGW.evgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW"><code class="docutils literal notranslate"><span class="pre">evGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">evGW.check_convergence()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW.conv_logical"><code class="docutils literal notranslate"><span class="pre">evGW.conv_logical()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW.conv_tol"><code class="docutils literal notranslate"><span class="pre">evGW.conv_tol</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW.conv_tol_moms"><code class="docutils literal notranslate"><span class="pre">evGW.conv_tol_moms</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW.damping"><code class="docutils literal notranslate"><span class="pre">evGW.damping</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW.diis_space"><code class="docutils literal notranslate"><span class="pre">evGW.diis_space</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW.g0"><code class="docutils literal notranslate"><span class="pre">evGW.g0</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW.max_cycle"><code class="docutils literal notranslate"><span class="pre">evGW.max_cycle</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW.name"><code class="docutils literal notranslate"><span class="pre">evGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW.remove_unphysical_poles"><code class="docutils literal notranslate"><span class="pre">evGW.remove_unphysical_poles()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW.w0"><code class="docutils literal notranslate"><span class="pre">evGW.w0</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW.weight_tol"><code class="docutils literal notranslate"><span class="pre">evGW.weight_tol</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.fock.html">momentGW.fock module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop.auxiliary_shift"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.auxiliary_shift()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop.conv_tol_nelec"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.conv_tol_nelec</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop.conv_tol_rdm1"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.conv_tol_rdm1</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop.fock_diis_min_space"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.fock_diis_min_space</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop.fock_diis_space"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.fock_diis_space</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop.get_fock"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.get_fock()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop.h1e"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.h1e</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop.make_rdm1"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.make_rdm1()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop.max_cycle_inner"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.max_cycle_inner</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop.max_cycle_outer"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.max_cycle_outer</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop.mo_coeff"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.mo_coeff</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop.nmo"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.nmo</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop.nocc"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.nocc</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop.search_chempot"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.search_chempot()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.BaseFockLoop.solve_dyson"><code class="docutils literal notranslate"><span class="pre">BaseFockLoop.solve_dyson()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.ChemicalPotentialError"><code class="docutils literal notranslate"><span class="pre">ChemicalPotentialError</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.FockLoop"><code class="docutils literal notranslate"><span class="pre">FockLoop</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.FockLoop.auxiliary_shift"><code class="docutils literal notranslate"><span class="pre">FockLoop.auxiliary_shift()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.FockLoop.kernel"><code class="docutils literal notranslate"><span class="pre">FockLoop.kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.FockLoop.naux"><code class="docutils literal notranslate"><span class="pre">FockLoop.naux</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.FockLoop.nelec"><code class="docutils literal notranslate"><span class="pre">FockLoop.nelec</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.FockLoop.nqmo"><code class="docutils literal notranslate"><span class="pre">FockLoop.nqmo</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.FockLoop.search_chempot"><code class="docutils literal notranslate"><span class="pre">FockLoop.search_chempot()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.FockLoop.solve_dyson"><code class="docutils literal notranslate"><span class="pre">FockLoop.solve_dyson()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.minimize_chempot"><code class="docutils literal notranslate"><span class="pre">minimize_chempot()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.fock.html#momentGW.fock.search_chempot"><code class="docutils literal notranslate"><span class="pre">search_chempot()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.fsgw.html">momentGW.fsgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW"><code class="docutils literal notranslate"><span class="pre">fsGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">fsGW.check_convergence()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW.conv_logical"><code class="docutils literal notranslate"><span class="pre">fsGW.conv_logical()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW.conv_tol"><code class="docutils literal notranslate"><span class="pre">fsGW.conv_tol</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW.conv_tol_moms"><code class="docutils literal notranslate"><span class="pre">fsGW.conv_tol_moms</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW.damping"><code class="docutils literal notranslate"><span class="pre">fsGW.damping</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW.diis_space"><code class="docutils literal notranslate"><span class="pre">fsGW.diis_space</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW.fock_loop"><code class="docutils literal notranslate"><span class="pre">fsGW.fock_loop</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW.max_cycle"><code class="docutils literal notranslate"><span class="pre">fsGW.max_cycle</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW.name"><code class="docutils literal notranslate"><span class="pre">fsGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW.optimise_chempot"><code class="docutils literal notranslate"><span class="pre">fsGW.optimise_chempot</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW.project_basis"><code class="docutils literal notranslate"><span class="pre">fsGW.project_basis()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">fsGW.self_energy_to_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW.solver"><code class="docutils literal notranslate"><span class="pre">fsGW.solver</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW.solver_options"><code class="docutils literal notranslate"><span class="pre">fsGW.solver_options</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.gw.html">momentGW.gw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW"><code class="docutils literal notranslate"><span class="pre">GW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW.ao2mo"><code class="docutils literal notranslate"><span class="pre">GW.ao2mo()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW.build_se_moments"><code class="docutils literal notranslate"><span class="pre">GW.build_se_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW.build_se_static"><code class="docutils literal notranslate"><span class="pre">GW.build_se_static()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW.energy_gm"><code class="docutils literal notranslate"><span class="pre">GW.energy_gm()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW.energy_hf"><code class="docutils literal notranslate"><span class="pre">GW.energy_hf()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW.energy_nuc"><code class="docutils literal notranslate"><span class="pre">GW.energy_nuc()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW.init_gf"><code class="docutils literal notranslate"><span class="pre">GW.init_gf()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW.kernel"><code class="docutils literal notranslate"><span class="pre">GW.kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW.make_rdm1"><code class="docutils literal notranslate"><span class="pre">GW.make_rdm1()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW.moment_error"><code class="docutils literal notranslate"><span class="pre">GW.moment_error()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW.name"><code class="docutils literal notranslate"><span class="pre">GW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW.solve_dyson"><code class="docutils literal notranslate"><span class="pre">GW.solve_dyson()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.gw.html#momentGW.gw.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.ints.html">momentGW.ints module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.BaseIntegrals"><code class="docutils literal notranslate"><span class="pre">BaseIntegrals</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals"><code class="docutils literal notranslate"><span class="pre">Integrals</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.Lia"><code class="docutils literal notranslate"><span class="pre">Integrals.Lia</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.Lpq"><code class="docutils literal notranslate"><span class="pre">Integrals.Lpq</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.Lpx"><code class="docutils literal notranslate"><span class="pre">Integrals.Lpx</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.dtype"><code class="docutils literal notranslate"><span class="pre">Integrals.dtype</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.get_compression_metric"><code class="docutils literal notranslate"><span class="pre">Integrals.get_compression_metric()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.get_fock"><code class="docutils literal notranslate"><span class="pre">Integrals.get_fock()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.get_j"><code class="docutils literal notranslate"><span class="pre">Integrals.get_j()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.get_jk"><code class="docutils literal notranslate"><span class="pre">Integrals.get_jk()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.get_k"><code class="docutils literal notranslate"><span class="pre">Integrals.get_k()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.get_veff"><code class="docutils literal notranslate"><span class="pre">Integrals.get_veff()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.is_bare"><code class="docutils literal notranslate"><span class="pre">Integrals.is_bare</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.mo_coeff_g"><code class="docutils literal notranslate"><span class="pre">Integrals.mo_coeff_g</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.mo_coeff_w"><code class="docutils literal notranslate"><span class="pre">Integrals.mo_coeff_w</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.mo_occ_w"><code class="docutils literal notranslate"><span class="pre">Integrals.mo_occ_w</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.nao"><code class="docutils literal notranslate"><span class="pre">Integrals.nao</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.naux"><code class="docutils literal notranslate"><span class="pre">Integrals.naux</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.naux_full"><code class="docutils literal notranslate"><span class="pre">Integrals.naux_full</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.nmo"><code class="docutils literal notranslate"><span class="pre">Integrals.nmo</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.nmo_g"><code class="docutils literal notranslate"><span class="pre">Integrals.nmo_g</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.nmo_w"><code class="docutils literal notranslate"><span class="pre">Integrals.nmo_w</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.nocc"><code class="docutils literal notranslate"><span class="pre">Integrals.nocc</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.nocc_w"><code class="docutils literal notranslate"><span class="pre">Integrals.nocc_w</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.nvir"><code class="docutils literal notranslate"><span class="pre">Integrals.nvir</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.nvir_w"><code class="docutils literal notranslate"><span class="pre">Integrals.nvir_w</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.transform"><code class="docutils literal notranslate"><span class="pre">Integrals.transform()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals.update_coeffs"><code class="docutils literal notranslate"><span class="pre">Integrals.update_coeffs()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.patch_df_loop"><code class="docutils literal notranslate"><span class="pre">patch_df_loop()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.ints.html#momentGW.ints.require_compression_metric"><code class="docutils literal notranslate"><span class="pre">require_compression_metric()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.logging.html">momentGW.logging module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.Status"><code class="docutils literal notranslate"><span class="pre">Status</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.Table"><code class="docutils literal notranslate"><span class="pre">Table</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.Table.add_column"><code class="docutils literal notranslate"><span class="pre">Table.add_column()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.Table.add_row"><code class="docutils literal notranslate"><span class="pre">Table.add_row()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.dump_times"><code class="docutils literal notranslate"><span class="pre">dump_times()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.init_logging"><code class="docutils literal notranslate"><span class="pre">init_logging()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.rate"><code class="docutils literal notranslate"><span class="pre">rate()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.time"><code class="docutils literal notranslate"><span class="pre">time()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.warn"><code class="docutils literal notranslate"><span class="pre">warn()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.with_comment"><code class="docutils literal notranslate"><span class="pre">with_comment()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.with_modifiers"><code class="docutils literal notranslate"><span class="pre">with_modifiers()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.with_silent"><code class="docutils literal notranslate"><span class="pre">with_silent()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.with_status"><code class="docutils literal notranslate"><span class="pre">with_status()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.with_table"><code class="docutils literal notranslate"><span class="pre">with_table()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.with_timer"><code class="docutils literal notranslate"><span class="pre">with_timer()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.logging.html#momentGW.logging.write"><code class="docutils literal notranslate"><span class="pre">write()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.mpi_helper.html">momentGW.mpi_helper module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.mpi_helper.html#momentGW.mpi_helper.prange"><code class="docutils literal notranslate"><span class="pre">prange()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.qsgw.html">momentGW.qsgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW"><code class="docutils literal notranslate"><span class="pre">qsGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.build_static_potential"><code class="docutils literal notranslate"><span class="pre">qsGW.build_static_potential()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">qsGW.check_convergence()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.conv_logical"><code class="docutils literal notranslate"><span class="pre">qsGW.conv_logical()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.conv_tol"><code class="docutils literal notranslate"><span class="pre">qsGW.conv_tol</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.conv_tol_moms"><code class="docutils literal notranslate"><span class="pre">qsGW.conv_tol_moms</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.conv_tol_qp"><code class="docutils literal notranslate"><span class="pre">qsGW.conv_tol_qp</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.damping"><code class="docutils literal notranslate"><span class="pre">qsGW.damping</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.diis_space"><code class="docutils literal notranslate"><span class="pre">qsGW.diis_space</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.diis_space_qp"><code class="docutils literal notranslate"><span class="pre">qsGW.diis_space_qp</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.eta"><code class="docutils literal notranslate"><span class="pre">qsGW.eta</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.has_fock_loop"><code class="docutils literal notranslate"><span class="pre">qsGW.has_fock_loop</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.max_cycle"><code class="docutils literal notranslate"><span class="pre">qsGW.max_cycle</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.max_cycle_qp"><code class="docutils literal notranslate"><span class="pre">qsGW.max_cycle_qp</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.name"><code class="docutils literal notranslate"><span class="pre">qsGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.project_basis"><code class="docutils literal notranslate"><span class="pre">qsGW.project_basis()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">qsGW.self_energy_to_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.solver"><code class="docutils literal notranslate"><span class="pre">qsGW.solver</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.solver_options"><code class="docutils literal notranslate"><span class="pre">qsGW.solver_options</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW.srg"><code class="docutils literal notranslate"><span class="pre">qsGW.srg</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.rpa.html">momentGW.rpa module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA"><code class="docutils literal notranslate"><span class="pre">dRPA</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dRPA.build_dd_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA.build_dd_moments_exact"><code class="docutils literal notranslate"><span class="pre">dRPA.build_dd_moments_exact()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA.build_dp_moments"><code class="docutils literal notranslate"><span class="pre">dRPA.build_dp_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA.estimate_error_clencur"><code class="docutils literal notranslate"><span class="pre">dRPA.estimate_error_clencur()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA.eval_diag_main_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_diag_main_integral()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA.eval_diag_offset_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_diag_offset_integral()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA.eval_main_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_main_integral()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA.eval_offset_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_offset_integral()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA.gen_clencur_quad_inf"><code class="docutils literal notranslate"><span class="pre">dRPA.gen_clencur_quad_inf()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA.gen_gausslag_quad_semiinf"><code class="docutils literal notranslate"><span class="pre">dRPA.gen_gausslag_quad_semiinf()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA.get_optimal_quad"><code class="docutils literal notranslate"><span class="pre">dRPA.get_optimal_quad()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA.integrate"><code class="docutils literal notranslate"><span class="pre">dRPA.integrate()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA.optimise_main_quad"><code class="docutils literal notranslate"><span class="pre">dRPA.optimise_main_quad()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA.optimise_offset_quad"><code class="docutils literal notranslate"><span class="pre">dRPA.optimise_offset_quad()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA.rescale_quad"><code class="docutils literal notranslate"><span class="pre">dRPA.rescale_quad()</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.scgw.html">momentGW.scgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.scgw.html#momentGW.scgw.kernel"><code class="docutils literal notranslate"><span class="pre">kernel()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.scgw.html#momentGW.scgw.scGW"><code class="docutils literal notranslate"><span class="pre">scGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.scgw.html#momentGW.scgw.scGW.name"><code class="docutils literal notranslate"><span class="pre">scGW.name</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.tda.html">momentGW.tda module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA.build_dd_moment_inv"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moment_inv()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA.build_dp_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dp_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA.build_se_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_se_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA.convolve"><code class="docutils literal notranslate"><span class="pre">dTDA.convolve()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA.kernel"><code class="docutils literal notranslate"><span class="pre">dTDA.kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA.mpi_size"><code class="docutils literal notranslate"><span class="pre">dTDA.mpi_size()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA.mpi_slice"><code class="docutils literal notranslate"><span class="pre">dTDA.mpi_slice()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA.naux"><code class="docutils literal notranslate"><span class="pre">dTDA.naux</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA.nmo"><code class="docutils literal notranslate"><span class="pre">dTDA.nmo</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA.nov"><code class="docutils literal notranslate"><span class="pre">dTDA.nov</span></code></a></li>
+</ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.rpa">momentGW.uhf.rpa module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.rpa.dRPA"><code class="docutils literal notranslate"><span class="pre">dRPA</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.rpa.dRPA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dRPA.build_dd_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.rpa.dRPA.build_dd_moments_exact"><code class="docutils literal notranslate"><span class="pre">dRPA.build_dd_moments_exact()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.rpa.dRPA.integrate"><code class="docutils literal notranslate"><span class="pre">dRPA.integrate()</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.thc.html">momentGW.thc module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.Integrals"><code class="docutils literal notranslate"><span class="pre">Integrals</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.Integrals.La"><code class="docutils literal notranslate"><span class="pre">Integrals.La</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.Integrals.Li"><code class="docutils literal notranslate"><span class="pre">Integrals.Li</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.Integrals.Lp"><code class="docutils literal notranslate"><span class="pre">Integrals.Lp</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.Integrals.Lx"><code class="docutils literal notranslate"><span class="pre">Integrals.Lx</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.Integrals.coll"><code class="docutils literal notranslate"><span class="pre">Integrals.coll</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.Integrals.cou"><code class="docutils literal notranslate"><span class="pre">Integrals.cou</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.Integrals.get_compression_metric"><code class="docutils literal notranslate"><span class="pre">Integrals.get_compression_metric()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.Integrals.get_j"><code class="docutils literal notranslate"><span class="pre">Integrals.get_j()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.Integrals.get_k"><code class="docutils literal notranslate"><span class="pre">Integrals.get_k()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.Integrals.import_thc_components"><code class="docutils literal notranslate"><span class="pre">Integrals.import_thc_components()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.Integrals.transform"><code class="docutils literal notranslate"><span class="pre">Integrals.transform()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.scgw">momentGW.uhf.scgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.scgw.scUGW"><code class="docutils literal notranslate"><span class="pre">scUGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.scgw.scUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">scUGW.check_convergence()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.scgw.scUGW.name"><code class="docutils literal notranslate"><span class="pre">scUGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.scgw.scUGW.remove_unphysical_poles"><code class="docutils literal notranslate"><span class="pre">scUGW.remove_unphysical_poles()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.dTDA.La"><code class="docutils literal notranslate"><span class="pre">dTDA.La</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.dTDA.Li"><code class="docutils literal notranslate"><span class="pre">dTDA.Li</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.dTDA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.dTDA.build_se_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_se_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.thc.html#momentGW.thc.dTDA.cou"><code class="docutils literal notranslate"><span class="pre">dTDA.cou</span></code></a></li>
 </ul>
 </li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf.tda">momentGW.uhf.tda module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.tda.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.tda.dTDA.build_dd_moment_inv"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moment_inv()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.tda.dTDA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.tda.dTDA.build_dp_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dp_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.tda.dTDA.build_se_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_se_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.tda.dTDA.convolve"><code class="docutils literal notranslate"><span class="pre">dTDA.convolve()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.tda.dTDA.kernel"><code class="docutils literal notranslate"><span class="pre">dTDA.kernel()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.tda.dTDA.nov"><code class="docutils literal notranslate"><span class="pre">dTDA.nov</span></code></a></li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.util.html">momentGW.util module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.util.html#momentGW.util.DIIS"><code class="docutils literal notranslate"><span class="pre">DIIS</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.util.html#momentGW.util.DIIS.extrapolate"><code class="docutils literal notranslate"><span class="pre">DIIS.extrapolate()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.util.html#momentGW.util.DIIS.update_with_complex_unravel"><code class="docutils literal notranslate"><span class="pre">DIIS.update_with_complex_unravel()</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.util.html#momentGW.util.SilentSCF"><code class="docutils literal notranslate"><span class="pre">SilentSCF</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.util.html#momentGW.util.Timer"><code class="docutils literal notranslate"><span class="pre">Timer</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.util.html#momentGW.util.Timer.format_time"><code class="docutils literal notranslate"><span class="pre">Timer.format_time()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.util.html#momentGW.util.Timer.lap"><code class="docutils literal notranslate"><span class="pre">Timer.lap()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.util.html#momentGW.util.Timer.total"><code class="docutils literal notranslate"><span class="pre">Timer.total()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.html#module-momentGW.uhf">Module contents</a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.util.html#momentGW.util.build_1h1p_energies"><code class="docutils literal notranslate"><span class="pre">build_1h1p_energies()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.util.html#momentGW.util.einsum"><code class="docutils literal notranslate"><span class="pre">einsum()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.util.html#momentGW.util.list_union"><code class="docutils literal notranslate"><span class="pre">list_union()</span></code></a></li>
 </ul>
 </li>
 </ul>
 </div>
-</section>
-<section id="submodules">
-<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading">¶</a></h2>
-</section>
-<section id="module-momentGW.base">
-<span id="momentgw-base-module"></span><h2>momentGW.base module<a class="headerlink" href="#module-momentGW.base" title="Link to this heading">¶</a></h2>
-<p>Base classes for moment-constrained GW solvers.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.base.Base">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.base.</span></span><span class="sig-name descname"><span class="pre">Base</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.Base" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
-<p>Base class.</p>
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.base.Base.active">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">active</span></span><a class="headerlink" href="#momentGW.base.Base.active" title="Link to this definition">¶</a></dt>
-<dd><p>Get the mask to remove frozen orbitals.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.base.Base.kernel">
-<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.Base.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Abstract method for the kernel driver function.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.base.Base.mo_coeff">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_coeff</span></span><a class="headerlink" href="#momentGW.base.Base.mo_coeff" title="Link to this definition">¶</a></dt>
-<dd><p>Get the molecular orbital coefficients.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.base.Base.mo_coeff_with_frozen">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_coeff_with_frozen</span></span><a class="headerlink" href="#momentGW.base.Base.mo_coeff_with_frozen" title="Link to this definition">¶</a></dt>
-<dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.base.Base.mo_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_energy</span></span><a class="headerlink" href="#momentGW.base.Base.mo_energy" title="Link to this definition">¶</a></dt>
-<dd><p>Get the molecular orbital energies.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.base.Base.mo_energy_with_frozen">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_energy_with_frozen</span></span><a class="headerlink" href="#momentGW.base.Base.mo_energy_with_frozen" title="Link to this definition">¶</a></dt>
-<dd><p>Get the molecular orbital energies with frozen orbitals.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.base.Base.mo_occ">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_occ</span></span><a class="headerlink" href="#momentGW.base.Base.mo_occ" title="Link to this definition">¶</a></dt>
-<dd><p>Get the molecular orbital occupation numbers.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.base.Base.mo_occ_with_frozen">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_occ_with_frozen</span></span><a class="headerlink" href="#momentGW.base.Base.mo_occ_with_frozen" title="Link to this definition">¶</a></dt>
-<dd><p>Get the molecular orbital occupation numbers with frozen
-orbitals.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.base.Base.mol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mol</span></span><a class="headerlink" href="#momentGW.base.Base.mol" title="Link to this definition">¶</a></dt>
-<dd><p>Get the molecule object.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.base.Base.nao">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nao</span></span><a class="headerlink" href="#momentGW.base.Base.nao" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of atomic orbitals.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.base.Base.nmo">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo</span></span><a class="headerlink" href="#momentGW.base.Base.nmo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of molecular orbitals.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.base.Base.nocc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc</span></span><a class="headerlink" href="#momentGW.base.Base.nocc" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of occupied molecular orbitals.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.base.Base.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.Base.run" title="Link to this definition">¶</a></dt>
-<dd><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>*args</strong> (<em>tuple</em>) – Positional arguments to pass to <cite>kernel</cite>.</p></li>
-<li><p><strong>**kwargs</strong> (<em>dict</em>) – Keyword arguments to pass to <cite>kernel</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>self</strong> – The solver object.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p><a class="reference internal" href="#momentGW.base.BaseGW" title="momentGW.base.BaseGW">BaseGW</a></p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.base.Base.with_df">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_df</span></span><a class="headerlink" href="#momentGW.base.Base.with_df" title="Link to this definition">¶</a></dt>
-<dd><p>Get the density fitting object.</p>
-</dd></dl>
-
-</dd></dl>
-
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.base.</span></span><span class="sig-name descname"><span class="pre">BaseGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.BaseGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.base.Base" title="momentGW.base.Base"><code class="xref py py-class docutils literal notranslate"><span class="pre">Base</span></code></a></p>
-<p>Base class for moment-constrained GW solvers.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.scf.SCF</em>) – PySCF mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.ao2mo">
-<span class="sig-name descname"><span class="pre">ao2mo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.BaseGW.ao2mo" title="Link to this definition">¶</a></dt>
-<dd><p>Abstract method for getting the integrals object.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.build_se_moments">
-<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.BaseGW.build_se_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Abstract method for building the self-energy moments.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.build_se_static">
-<span class="sig-name descname"><span class="pre">build_se_static</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.BaseGW.build_se_static" title="Link to this definition">¶</a></dt>
-<dd><p>Abstract method for building the static self-energy.</p>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.compression">
-<span class="sig-name descname"><span class="pre">compression</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'ia'</span></em><a class="headerlink" href="#momentGW.base.BaseGW.compression" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.compression_tol">
-<span class="sig-name descname"><span class="pre">compression_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-10</span></em><a class="headerlink" href="#momentGW.base.BaseGW.compression_tol" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.diagonal_se">
-<span class="sig-name descname"><span class="pre">diagonal_se</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="headerlink" href="#momentGW.base.BaseGW.diagonal_se" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.fock_loop">
-<span class="sig-name descname"><span class="pre">fock_loop</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="headerlink" href="#momentGW.base.BaseGW.fock_loop" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.fock_opts">
-<span class="sig-name descname"><span class="pre">fock_opts</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'conv_tol_nelec':</span> <span class="pre">1e-06,</span> <span class="pre">'conv_tol_rdm1':</span> <span class="pre">1e-08,</span> <span class="pre">'fock_diis_min_space':</span> <span class="pre">1,</span> <span class="pre">'fock_diis_space':</span> <span class="pre">10,</span> <span class="pre">'max_cycle_inner':</span> <span class="pre">50,</span> <span class="pre">'max_cycle_outer':</span> <span class="pre">20}</span></em><a class="headerlink" href="#momentGW.base.BaseGW.fock_opts" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.has_fock_loop">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_fock_loop</span></span><a class="headerlink" href="#momentGW.base.BaseGW.has_fock_loop" title="Link to this definition">¶</a></dt>
-<dd><p>Get a boolean indicating whether the solver requires a Fock
-loop.</p>
-<p class="rubric">Notes</p>
-<p>For most GW methods, this is simply <cite>self.fock_loop</cite>. In some
-methods such as qsGW, a Fock loop is required with or without
-<cite>self.fock_loop</cite> for the quasiparticle self-consistency, with
-this property acting as a hook to indicate this.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.kernel">
-<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.BaseGW.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Driver for the method.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>moments</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Tuple of (hole, particle) moments, if passed then they will
-be used instead of calculating them. Default value is
-<cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>converged</strong> (<em>bool</em>) – Whether the solver converged. For single-shot calculations,
-this is always <cite>True</cite>.</p></li>
-<li><p><strong>gf</strong> (<em>dyson.Lehmann</em>) – Green’s function object.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy object.</p></li>
-<li><p><strong>qp_energy</strong> (<em>numpy.ndarray</em>) – Quasiparticle energies. For most GW methods, this is <cite>None</cite>.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.base.BaseGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Abstract property for the solver name.</p>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.npoints">
-<span class="sig-name descname"><span class="pre">npoints</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">48</span></em><a class="headerlink" href="#momentGW.base.BaseGW.npoints" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.optimise_chempot">
-<span class="sig-name descname"><span class="pre">optimise_chempot</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="headerlink" href="#momentGW.base.BaseGW.optimise_chempot" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.polarizability">
-<span class="sig-name descname"><span class="pre">polarizability</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'drpa'</span></em><a class="headerlink" href="#momentGW.base.BaseGW.polarizability" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.qp_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">qp_energy</span></span><a class="headerlink" href="#momentGW.base.BaseGW.qp_energy" title="Link to this definition">¶</a></dt>
-<dd><p>Get the quasiparticle energies.</p>
-<p class="rubric">Notes</p>
-<p>For most GW methods, this simply consists of the poles of the
-<cite>self.gf</cite> that best overlap with the MOs, in order. In some
-methods such as qsGW, these two quantities are not the same.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.solve_dyson">
-<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.base.BaseGW.solve_dyson" title="Link to this definition">¶</a></dt>
-<dd><p>Abstract method for solving the Dyson equation.</p>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.base.BaseGW.thc_opts">
-<span class="sig-name descname"><span class="pre">thc_opts</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'file_path':</span> <span class="pre">None}</span></em><a class="headerlink" href="#momentGW.base.BaseGW.thc_opts" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.bse">
-<span id="momentgw-bse-module"></span><h2>momentGW.bse module<a class="headerlink" href="#module-momentGW.bse" title="Link to this heading">¶</a></h2>
-<p>Spin-restricted Bethe-Salpeter equation (BSE) via self-energy moment
-constraints for molecular systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.bse.BSE">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.bse.</span></span><span class="sig-name descname"><span class="pre">BSE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.BSE" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.base.Base" title="momentGW.base.Base"><code class="xref py py-class docutils literal notranslate"><span class="pre">Base</span></code></a></p>
-<p>Bethe-Salpeter equation.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a>) – GW object.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em>) – Type of polarizability to use, can be one of <a href="#id1"><span class="problematic" id="id2">`</span></a>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is the same
-as the underling GW object.</p></li>
-<li><p><strong>excitation</strong> (<em>str</em>) – Type of excitation, can be one of <cite>(“singlet”, “triplet”)</cite>.
-Default value is <cite>“singlet”</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.bse.BSE.ao2mo">
-<span class="sig-name descname"><span class="pre">ao2mo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.BSE.ao2mo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the integrals object.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>transform</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to transform the integrals object.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>integrals</strong> – Integrals object.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p><a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals">BaseIntegrals</a></p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.bse.BSE.build_dd_moment_inv">
-<span class="sig-name descname"><span class="pre">build_dd_moment_inv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.BSE.build_dd_moment_inv" title="Link to this definition">¶</a></dt>
-<dd><p>Build the first inverse moment of the density-density response.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a>) – Integrals object.</p></li>
-<li><p><strong>**kwargs</strong> (<em>dict</em><em>, </em><em>optional</em>) – Additional keyword arguments to pass to the RPA or TDA
-solver. See <cite>momentGW.tda</cite> and <cite>momentGW.rpa</cite> for options.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>moment</strong> – First inverse (<cite>n=-1</cite>) moment of the density-density
-response.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.bse.BSE.build_dp_moments">
-<span class="sig-name descname"><span class="pre">build_dp_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">matvec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.BSE.build_dp_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the dynamic polarizability.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a>) – Integrals object.</p></li>
-<li><p><strong>matvec</strong> (<em>callable</em><em>, </em><em>optional</em>) – Function that computes the matrix-vector product between
-the Bethe-Salpeter Hamiltonian and a vector. If not
-provided, calculate using <cite>build_matvec</cite>. Default value is
-<cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>moments_dp</strong> (<em>numpy.ndarray</em>) – Moments of the dynamic polarizability.</p></li>
-<li><p><strong>orth</strong> (<em>numpy.ndarray</em>) – Orthogonalization matrix. For compatibility with the
-Chebyshev solver, and is <cite>None</cite> in this case.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.bse.BSE.build_matvec">
-<span class="sig-name descname"><span class="pre">build_matvec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.BSE.build_matvec" title="Link to this definition">¶</a></dt>
-<dd><p>Build the matrix-vector product required for the
-Bethe-Salpeter equation.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a>) – Integrals object.</p></li>
-<li><p><strong>moment</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – First inverse (<cite>n=-1</cite>) moment of the density-density
-response. If not provided, calculate from scratch. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>matvec</strong> – Function that takes a vector <code class="docutils literal notranslate"><span class="pre">x</span></code> and returns the matrix-
-vector product <code class="docutils literal notranslate"><span class="pre">xA</span></code>.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>callable</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.bse.BSE.excitation">
-<span class="sig-name descname"><span class="pre">excitation</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'singlet'</span></em><a class="headerlink" href="#momentGW.bse.BSE.excitation" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.bse.BSE.kernel">
-<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.BSE.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Driver for the method.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>moments</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Chebyshev moments of the dynamic polarizability, if passed
-then they will be used instead of calculating them. Default
-value is <cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>gf</strong> – Green’s function object.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.bse.BSE.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.bse.BSE.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.bse.BSE.polarizability">
-<span class="sig-name descname"><span class="pre">polarizability</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#momentGW.bse.BSE.polarizability" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.bse.BSE.solve_bse">
-<span class="sig-name descname"><span class="pre">solve_bse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moments</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.BSE.solve_bse" title="Link to this definition">¶</a></dt>
-<dd><p>Solve the Bethe-Salpeter equation.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moments</strong> (<em>numpy.ndarray</em>) – Moments of the dynamic polarizability.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>gf</strong> – Green’s function object.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.bse.cpBSE">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.bse.</span></span><span class="sig-name descname"><span class="pre">cpBSE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.cpBSE" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.bse.BSE" title="momentGW.bse.BSE"><code class="xref py py-class docutils literal notranslate"><span class="pre">BSE</span></code></a></p>
-<p>Chebyshev-polynomial Bethe-Salpeter equation.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.scf.SCF</em>) – PySCF mean-field class.</p></li>
-<li><p><strong>scale</strong> (<em>tuple</em><em> of </em><em>int</em>) – <p>Scaling parameters used to scale the spectrum to <code class="docutils literal notranslate"><span class="pre">[-1,</span> <span class="pre">1]</span></code>,
-given as <cite>(a, b)</cite> where</p>
-<div class="math notranslate nohighlight">
-\[\begin{split}a = \\frac{\omega_{\max} - \omega_{\min}}{2 - \epsilon},
-b = \\frac{\omega_{\max} + \omega_{\min}}{2}.\end{split}\]</div>
-<p>where <span class="math notranslate nohighlight">\(\omega_{\max}\)</span> and <span class="math notranslate nohighlight">\(\omega_{\min}\)</span> are the
-maximum and minimum energies in the spectrum, respectively, and
-<span class="math notranslate nohighlight">\(\epsilon\)</span> is a small number shifting the spectrum values
-away from the boundaries.</p>
-</p></li>
-<li><p><strong>grid</strong> (<em>numpy.ndarray</em>) – Grid to plot spectral function on.</p></li>
-<li><p><strong>eta</strong> (<em>float</em><em>, </em><em>optional</em>) – Regularisation parameter. Default value is <cite>0.1</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>excitation</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of excitation, can be one of <cite>(“singlet”, “triplet”)</cite>.
-Default value is <cite>“singlet”</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.bse.cpBSE.build_dp_moments">
-<span class="sig-name descname"><span class="pre">build_dp_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">matvec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.cpBSE.build_dp_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the dynamic polarizability.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a>) – Integrals object.</p></li>
-<li><p><strong>matvec</strong> (<em>callable</em><em>, </em><em>optional</em>) – Function that computes the matrix-vector product between
-the Bethe-Salpeter Hamiltonian and a vector. If not
-provided, calculate using <cite>build_matvec</cite>. Default value is
-<cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>moments_dp</strong> – Chebyshev moments of the dynamic polarizability.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.bse.cpBSE.eta">
-<span class="sig-name descname"><span class="pre">eta</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.1</span></em><a class="headerlink" href="#momentGW.bse.cpBSE.eta" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.bse.cpBSE.grid">
-<span class="sig-name descname"><span class="pre">grid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#momentGW.bse.cpBSE.grid" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.bse.cpBSE.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.bse.cpBSE.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.bse.cpBSE.scale">
-<span class="sig-name descname"><span class="pre">scale</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#momentGW.bse.cpBSE.scale" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.bse.cpBSE.solve_bse">
-<span class="sig-name descname"><span class="pre">solve_bse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moments</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.cpBSE.solve_bse" title="Link to this definition">¶</a></dt>
-<dd><p>Solve the Bethe-Salpeter equation.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moments</strong> (<em>numpy.ndarray</em>) – Chebyshev moments of the dynamic polarizability.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>gf</strong> – Green’s function object.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.bse.kernel">
-<span class="sig-prename descclassname"><span class="pre">momentGW.bse.</span></span><span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bse</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.bse.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Bethe-Salpeter equation.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a>) – GW object.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>moments</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Moments of the dynamic polarizability, if passed then they will
-be used instead of calculating them. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>gf</strong> – Green’s function object.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-</section>
-<section id="module-momentGW.energy">
-<span id="momentgw-energy-module"></span><h2>momentGW.energy module<a class="headerlink" href="#module-momentGW.energy" title="Link to this heading">¶</a></h2>
-<p>Energy functionals.</p>
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.energy.galitskii_migdal">
-<span class="sig-prename descclassname"><span class="pre">momentGW.energy.</span></span><span class="sig-name descname"><span class="pre">galitskii_migdal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">flip</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.energy.galitskii_migdal" title="Link to this definition">¶</a></dt>
-<dd><p>Galitskii–Migdal energy functional.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gf</strong> (<em>dyson.Lehmann</em>) – Green’s function object.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy object.</p></li>
-<li><p><strong>flip</strong> (<em>bool</em><em>, </em><em>optional</em>) – Default option is to use the occupied Green’s function and the
-virtual self-energy. If <cite>flip=True</cite>, the virtual Green’s
-function and the occupied self-energy are used instead. Default
-value is <cite>False</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>e_2b</strong> – Galitskii–Migdal energy.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>float</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>This functional is the analytically integrated version of <a href="#id17"><span class="problematic" id="id3">[1]_</span></a></p>
-<div class="math notranslate nohighlight">
-\[\frac{\pi}{4} \int d\omega \mathrm{Tr}[G(i\omega)
-\Sigma(i\omega)]\]</div>
-<p>in terms of the poles of the Green’s function and the self-energy.
-This scales as <span class="math notranslate nohighlight">\(\mathcal{O}(N^4)\)</span> with system size <a href="#id18"><span class="problematic" id="id4">[2]_</span></a>.</p>
-<p class="rubric">References</p>
-<aside class="footnote-list brackets">
-<aside class="footnote brackets" id="id5" role="doc-footnote">
-<span class="label"><span class="fn-bracket">[</span>1<span class="fn-bracket">]</span></span>
-<p>V. M. Galitskii and A. B. Migdal, Sov. Phys. JETP 7, 96,
-1958.</p>
-</aside>
-<aside class="footnote brackets" id="id6" role="doc-footnote">
-<span class="label"><span class="fn-bracket">[</span>2<span class="fn-bracket">]</span></span>
-<p>O. J. Backhouse, M. Nusspickel, and G. H. Booth, J. Chem.
-Theory Comput. 16, 2, 2020.</p>
-</aside>
-</aside>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.energy.galitskii_migdal_g0">
-<span class="sig-prename descclassname"><span class="pre">momentGW.energy.</span></span><span class="sig-name descname"><span class="pre">galitskii_migdal_g0</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">flip</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.energy.galitskii_migdal_g0" title="Link to this definition">¶</a></dt>
-<dd><p>Galitskii–Migdal energy functional for the non-interacting Green’s
-function.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – MO energies (poles of the Green’s function).</p></li>
-<li><p><strong>mo_occ</strong> (<em>numpy.ndarray</em>) – MO occupancies.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy.</p></li>
-<li><p><strong>flip</strong> (<em>bool</em><em>, </em><em>optional</em>) – Default option is to use the occupied Green’s function and the
-virtual self-energy. If <cite>flip=True</cite>, the virtual Green’s
-function and the occupied self-energy are used instead. Default
-value is <cite>False</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>e_2b</strong> – Galitskii–Migdal energy.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>float</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>This functional is the analytically integrated version of <a href="#id19"><span class="problematic" id="id7">[1]_</span></a></p>
-<div class="math notranslate nohighlight">
-\[\begin{split}\frac{\pi}{4} \int d\omega \\
-    \mathrm{Tr}[G_{0}(i\omega) \Sigma(i\omega)]\end{split}\]</div>
-<p>in terms of the poles of the mean-field Green’s function and the
-self-energy. This scales as <span class="math notranslate nohighlight">\(\mathcal{O}(N^3)\)</span> with system
-size <a href="#id20"><span class="problematic" id="id8">[2]_</span></a>.</p>
-<p class="rubric">References</p>
-<aside class="footnote-list brackets">
-<aside class="footnote brackets" id="id9" role="doc-footnote">
-<span class="label"><span class="fn-bracket">[</span>1<span class="fn-bracket">]</span></span>
-<p>V. M. Galitskii and A. B. Migdal, Sov. Phys. JETP 7, 96,
-1958.</p>
-</aside>
-<aside class="footnote brackets" id="id10" role="doc-footnote">
-<span class="label"><span class="fn-bracket">[</span>2<span class="fn-bracket">]</span></span>
-<p>O. J. Backhouse, M. Nusspickel, and G. H. Booth, J. Chem.
-Theory Comput. 16, 2, 2020.</p>
-</aside>
-</aside>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.energy.hartree_fock">
-<span class="sig-prename descclassname"><span class="pre">momentGW.energy.</span></span><span class="sig-name descname"><span class="pre">hartree_fock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rdm1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">h1e</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.energy.hartree_fock" title="Link to this definition">¶</a></dt>
-<dd><p>Hartree–Fock energy functional.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>rdm1</strong> (<em>numpy.ndarray</em>) – One-particle reduced density matrix.</p></li>
-<li><p><strong>fock</strong> (<em>numpy.ndarray</em>) – Fock matrix.</p></li>
-<li><p><strong>h1e</strong> (<em>numpy.ndarray</em>) – One-electron Hamiltonian.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>e_1b</strong> – Hartree–Fock energy.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>float</p>
-</dd>
-</dl>
-</dd></dl>
-
-</section>
-<section id="module-momentGW.evgw">
-<span id="momentgw-evgw-module"></span><h2>momentGW.evgw module<a class="headerlink" href="#module-momentGW.evgw" title="Link to this heading">¶</a></h2>
-<p>Spin-restricted eigenvalue self-consistent GW via self-energy moment
-constraints for molecular systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.evgw.evGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.evgw.</span></span><span class="sig-name descname"><span class="pre">evGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.evgw.evGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p>
-<p>Spin-restricted eigenvalue self-consistent GW via self-energy moment
-constraints for molecules.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.scf.SCF</em>) – PySCF mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>g0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>w0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the screened Coulomb interaction. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_logical</strong> (<em>callable</em><em>, </em><em>optional</em>) – Function that takes an iterable of booleans as input indicating
-whether the individual <cite>conv_tol</cite> and <cite>conv_tol_moms</cite> have been
-satisfied, respectively, and returns a boolean indicating
-overall convergence. For example, the function <cite>all</cite> requires
-both metrics to be met, and <cite>any</cite> requires just one. Default
-value is <cite>all</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>weight_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Threshold in physical weight of Green’s function poles, below
-which they are considered zero. Default value is <cite>1e-11</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.evgw.evGW.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.evgw.evGW.check_convergence" title="Link to this definition">¶</a></dt>
-<dd><p>Check for convergence, and print a summary of changes.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies.</p></li>
-<li><p><strong>mo_energy_prev</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies from the previous iteration.</p></li>
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy.</p></li>
-<li><p><strong>th_prev</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy from the previous
-iteration.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy.</p></li>
-<li><p><strong>tp_prev</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy from the previous iteration.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>conv</strong> – Convergence flag.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>bool</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.evgw.evGW.conv_logical">
-<span class="sig-name descname"><span class="pre">conv_logical</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.evgw.evGW.conv_logical" title="Link to this definition">¶</a></dt>
-<dd><p>Return True if bool(x) is True for all values x in the iterable.</p>
-<p>If the iterable is empty, return True.</p>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.evgw.evGW.conv_tol">
-<span class="sig-name descname"><span class="pre">conv_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="headerlink" href="#momentGW.evgw.evGW.conv_tol" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.evgw.evGW.conv_tol_moms">
-<span class="sig-name descname"><span class="pre">conv_tol_moms</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-06</span></em><a class="headerlink" href="#momentGW.evgw.evGW.conv_tol_moms" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.evgw.evGW.damping">
-<span class="sig-name descname"><span class="pre">damping</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="headerlink" href="#momentGW.evgw.evGW.damping" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.evgw.evGW.diis_space">
-<span class="sig-name descname"><span class="pre">diis_space</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="headerlink" href="#momentGW.evgw.evGW.diis_space" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.evgw.evGW.g0">
-<span class="sig-name descname"><span class="pre">g0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="headerlink" href="#momentGW.evgw.evGW.g0" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.evgw.evGW.max_cycle">
-<span class="sig-name descname"><span class="pre">max_cycle</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="headerlink" href="#momentGW.evgw.evGW.max_cycle" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.evgw.evGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.evgw.evGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.evgw.evGW.remove_unphysical_poles">
-<span class="sig-name descname"><span class="pre">remove_unphysical_poles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.evgw.evGW.remove_unphysical_poles" title="Link to this definition">¶</a></dt>
-<dd><p>Remove unphysical poles from the Green’s function to stabilise
-iterations, according to the threshold <cite>self.weight_tol</cite>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>dyson.Lehmann</em>) – Green’s function object.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>gf_out</strong> – Green’s function, with potentially fewer poles.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.evgw.evGW.w0">
-<span class="sig-name descname"><span class="pre">w0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="headerlink" href="#momentGW.evgw.evGW.w0" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.evgw.evGW.weight_tol">
-<span class="sig-name descname"><span class="pre">weight_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-11</span></em><a class="headerlink" href="#momentGW.evgw.evGW.weight_tol" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.evgw.kernel">
-<span class="sig-prename descclassname"><span class="pre">momentGW.evgw.</span></span><span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.evgw.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Moment-constrained eigenvalue self-consistent GW.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a>) – GW object.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>moments</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Tuple of (hole, particle) moments, if passed then they will
-be used  as the initial guess instead of calculating them.
-Default value is <cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>conv</strong> (<em>bool</em>) – Convergence flag.</p></li>
-<li><p><strong>gf</strong> (<em>dyson.Lehmann</em>) – Green’s function object.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy object.</p></li>
-<li><p><strong>qp_energy</strong> (<em>numpy.ndarray</em>) – Quasiparticle energies. Always None for evGW, returned for
-compatibility with other evGW methods.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-</section>
-<section id="module-momentGW.fock">
-<span id="momentgw-fock-module"></span><h2>momentGW.fock module<a class="headerlink" href="#module-momentGW.fock" title="Link to this heading">¶</a></h2>
-<p>Fock matrix self-consistent loop.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.fock.</span></span><span class="sig-name descname"><span class="pre">BaseFockLoop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.BaseFockLoop" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
-<p>Base class for Fock loops.</p>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.auxiliary_shift">
-<span class="sig-name descname"><span class="pre">auxiliary_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.auxiliary_shift" title="Link to this definition">¶</a></dt>
-<dd><p>Optimise a shift in the auxiliary energies to best satisfy the
-electron number.</p>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.conv_tol_nelec">
-<span class="sig-name descname"><span class="pre">conv_tol_nelec</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-06</span></em><a class="headerlink" href="#momentGW.fock.BaseFockLoop.conv_tol_nelec" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.conv_tol_rdm1">
-<span class="sig-name descname"><span class="pre">conv_tol_rdm1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="headerlink" href="#momentGW.fock.BaseFockLoop.conv_tol_rdm1" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.fock_diis_min_space">
-<span class="sig-name descname"><span class="pre">fock_diis_min_space</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="headerlink" href="#momentGW.fock.BaseFockLoop.fock_diis_min_space" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.fock_diis_space">
-<span class="sig-name descname"><span class="pre">fock_diis_space</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="headerlink" href="#momentGW.fock.BaseFockLoop.fock_diis_space" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.get_fock">
-<span class="sig-name descname"><span class="pre">get_fock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rdm1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">h1e</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.get_fock" title="Link to this definition">¶</a></dt>
-<dd><p>Get the Fock matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a>) – Integrals object.</p></li>
-<li><p><strong>rdm1</strong> (<em>numpy.ndarray</em>) – First-order reduced density matrix.</p></li>
-<li><p><strong>h1e</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Core Hamiltonian. If <cite>None</cite>, use <cite>self.h1e</cite>. Default value
-is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>fock</strong> – Fock matrix.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.h1e">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">h1e</span></span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.h1e" title="Link to this definition">¶</a></dt>
-<dd><p>Get the core Hamiltonian.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.make_rdm1">
-<span class="sig-name descname"><span class="pre">make_rdm1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.make_rdm1" title="Link to this definition">¶</a></dt>
-<dd><p>Get the first-order reduced density matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function object. If <cite>None</cite>, use either <cite>self.gf</cite>, or
-the mean-field Green’s function. Default value is <cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>rdm1</strong> – First-order reduced density matrix.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.max_cycle_inner">
-<span class="sig-name descname"><span class="pre">max_cycle_inner</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="headerlink" href="#momentGW.fock.BaseFockLoop.max_cycle_inner" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.max_cycle_outer">
-<span class="sig-name descname"><span class="pre">max_cycle_outer</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="headerlink" href="#momentGW.fock.BaseFockLoop.max_cycle_outer" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.mo_coeff">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_coeff</span></span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.mo_coeff" title="Link to this definition">¶</a></dt>
-<dd><p>Get the MO coefficients.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.nmo">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo</span></span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.nmo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of MOs.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.nocc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc</span></span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.nocc" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of occupied MOs.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.search_chempot">
-<span class="sig-name descname"><span class="pre">search_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.search_chempot" title="Link to this definition">¶</a></dt>
-<dd><p>Search for a chemical potential.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.fock.BaseFockLoop.solve_dyson">
-<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempot</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.BaseFockLoop.solve_dyson" title="Link to this definition">¶</a></dt>
-<dd><p>Solve the Dyson equation for a given Fock matrix.</p>
-</dd></dl>
-
-</dd></dl>
-
-<dl class="py exception">
-<dt class="sig sig-object py" id="momentGW.fock.ChemicalPotentialError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.fock.</span></span><span class="sig-name descname"><span class="pre">ChemicalPotentialError</span></span><a class="headerlink" href="#momentGW.fock.ChemicalPotentialError" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ValueError</span></code></p>
-<p>Exception raised when the chemical potential cannot be found.</p>
-</dd></dl>
-
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.fock.FockLoop">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.fock.</span></span><span class="sig-name descname"><span class="pre">FockLoop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.FockLoop" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.fock.BaseFockLoop" title="momentGW.fock.BaseFockLoop"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseFockLoop</span></code></a></p>
-<p>Self-consistent loop for the density matrix via the Hartree–Fock
-self-consistent field for spin-restricted molecular systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a>) – GW object.</p></li>
-<li><p><strong>gf</strong> (<em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Initial Green’s function object. If <cite>None</cite>, use <cite>gw.init_gf()</cite>.
-Default value is <cite>None</cite>.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Initial self-energy object. If passed, use as dynamic part of
-the self-energy. If <cite>None</cite>, self-energy is assumed to be static
-and fully defined by the Fock matrix. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>fock_diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – DIIS space size for the Fock matrix. Default value is <cite>10</cite>.</p></li>
-<li><p><strong>fock_diis_min_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Minimum DIIS space size for the Fock matrix. Default value is
-<cite>1</cite>.</p></li>
-<li><p><strong>conv_tol_nelec</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence tolerance for the number of electrons. Default
-value is <cite>1e-6</cite>.</p></li>
-<li><p><strong>conv_tol_rdm1</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence tolerance for the density matrix. Default value is
-<cite>1e-8</cite>.</p></li>
-<li><p><strong>max_cycle_inner</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of inner iterations. Default value is <cite>100</cite>.</p></li>
-<li><p><strong>max_cycle_outer</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of outer iterations. Default value is <cite>20</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.fock.FockLoop.auxiliary_shift">
-<span class="sig-name descname"><span class="pre">auxiliary_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.FockLoop.auxiliary_shift" title="Link to this definition">¶</a></dt>
-<dd><p>Optimise a shift in the auxiliary energies to best satisfy the
-electron number.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>fock</strong> (<em>numpy.ndarray</em>) – Fock matrix.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Self-energy. If <cite>None</cite>, use <cite>self.se</cite>. Default value is
-<cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>se</strong> – Self-energy.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>dyson.Lehmann</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
-<cite>None</cite>), this method returns <cite>None</cite>.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.fock.FockLoop.kernel">
-<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.FockLoop.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Driver for the Fock loop.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><em>Integrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>converged</strong> (<em>bool</em>) – Whether the loop has converged.</p></li>
-<li><p><strong>gf</strong> (<em>dyson.Lehmann</em>) – Green’s function object.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy object.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.fock.FockLoop.naux">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.fock.FockLoop.naux" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of auxiliary states.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.fock.FockLoop.nelec">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelec</span></span><a class="headerlink" href="#momentGW.fock.FockLoop.nelec" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of electrons.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.fock.FockLoop.nqmo">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nqmo</span></span><a class="headerlink" href="#momentGW.fock.FockLoop.nqmo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of quasiparticle MOs.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.fock.FockLoop.search_chempot">
-<span class="sig-name descname"><span class="pre">search_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.FockLoop.search_chempot" title="Link to this definition">¶</a></dt>
-<dd><p>Search for a chemical potential for a given Green’s function.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function. If <cite>None</cite>, use <cite>self.gf</cite>. Default value is
-<cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>chempot</strong> (<em>float</em>) – Chemical potential.</p></li>
-<li><p><strong>nerr</strong> (<em>float</em>) – Error in the number of electrons.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.fock.FockLoop.solve_dyson">
-<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.FockLoop.solve_dyson" title="Link to this definition">¶</a></dt>
-<dd><p>Solve the Dyson equation for a given Fock matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>fock</strong> (<em>numpy.ndarray</em>) – Fock matrix.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Self-energy. If <cite>None</cite>, use <cite>self.se</cite>. Default value is
-<cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>gf</strong> (<em>dyson.Lehmann</em>) – Green’s function.</p></li>
-<li><p><strong>nerr</strong> (<em>float</em>) – Error in the number of electrons.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
-<cite>None</cite>), this method simply diagonalises the Fock matrix and
-returns the Lehmann representation of the resulting zeroth-order
-Green’s function.</p>
-</dd></dl>
-
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.fock.minimize_chempot">
-<span class="sig-prename descclassname"><span class="pre">momentGW.fock.</span></span><span class="sig-name descname"><span class="pre">minimize_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxiter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">200</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.minimize_chempot" title="Link to this definition">¶</a></dt>
-<dd><p>Optimise the shift in auxiliary energies to satisfy the electron
-number.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy object.</p></li>
-<li><p><strong>fock</strong> (<em>numpy.ndarray</em>) – Fock matrix.</p></li>
-<li><p><strong>nelec</strong> (<em>int</em>) – Number of electrons.</p></li>
-<li><p><strong>occupancy</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of electrons per state. Default value is <cite>2</cite>.</p></li>
-<li><p><strong>x0</strong> (<em>float</em><em>, </em><em>optional</em>) – Initial guess value. Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Threshold in the number of electrons. Default value is <cite>1e-6</cite>.</p></li>
-<li><p><strong>maxiter</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>200</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy object.</p></li>
-<li><p><strong>opt</strong> (<em>scipy.optimize.OptimizeResult</em>) – Result of the optimisation.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.fock.search_chempot">
-<span class="sig-prename descclassname"><span class="pre">momentGW.fock.</span></span><span class="sig-name descname"><span class="pre">search_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">w</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nphys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fock.search_chempot" title="Link to this definition">¶</a></dt>
-<dd><p>Search for a chemical potential.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>w</strong> (<em>numpy.ndarray</em>) – Eigenvalues.</p></li>
-<li><p><strong>v</strong> (<em>numpy.ndarray</em>) – Eigenvectors.</p></li>
-<li><p><strong>nphys</strong> (<em>int</em>) – Number of physical states.</p></li>
-<li><p><strong>nelec</strong> (<em>int</em>) – Number of electrons.</p></li>
-<li><p><strong>occupancy</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of electrons per state. Default value is <cite>2</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>chempot</strong> (<em>float</em>) – Chemical potential.</p></li>
-<li><p><strong>error</strong> (<em>float</em>) – Error in the number of electrons.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-</section>
-<section id="module-momentGW.fsgw">
-<span id="momentgw-fsgw-module"></span><h2>momentGW.fsgw module<a class="headerlink" href="#module-momentGW.fsgw" title="Link to this heading">¶</a></h2>
-<p>Spin-restricted Fock matrix self-consistent GW via self-energy moment
-constraints for molecular systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.fsgw.fsGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.fsgw.</span></span><span class="sig-name descname"><span class="pre">fsGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fsgw.fsGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p>
-<p>Spin-restricted Fock matrix self-consistent GW via self-energy
-moment constraints for molecules.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.scf.SCF</em>) – PySCF mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_logical</strong> (<em>callable</em><em>, </em><em>optional</em>) – Function that takes an iterable of booleans as input indicating
-whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite> have been
-satisfied, respectively, and returns a boolean indicating
-overall convergence. For example, the function <cite>all</cite> requires
-both metrics to be met, and <cite>any</cite> requires just one. Default
-value is <cite>all</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>solver</strong> (<a class="reference internal" href="#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a><em>, </em><em>optional</em>) – Solver to use to obtain the self-energy. Compatible with any
-<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p></li>
-<li><p><strong>solver_options</strong> (<em>dict</em><em>, </em><em>optional</em>) – Keyword arguments to pass to the solver. Default value is an
-empty <cite>dict</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fsgw.fsGW.check_convergence" title="Link to this definition">¶</a></dt>
-<dd><p>Check for convergence, and print a summary of changes.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies.</p></li>
-<li><p><strong>mo_energy_prev</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies from the previous iteration.</p></li>
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy.</p></li>
-<li><p><strong>th_prev</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy from the previous
-iteration.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy.</p></li>
-<li><p><strong>tp_prev</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy from the previous iteration.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>conv</strong> – Convergence flag.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>bool</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.conv_logical">
-<span class="sig-name descname"><span class="pre">conv_logical</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fsgw.fsGW.conv_logical" title="Link to this definition">¶</a></dt>
-<dd><p>Return True if bool(x) is True for all values x in the iterable.</p>
-<p>If the iterable is empty, return True.</p>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.conv_tol">
-<span class="sig-name descname"><span class="pre">conv_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.conv_tol" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.conv_tol_moms">
-<span class="sig-name descname"><span class="pre">conv_tol_moms</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.conv_tol_moms" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.damping">
-<span class="sig-name descname"><span class="pre">damping</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.damping" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.diis_space">
-<span class="sig-name descname"><span class="pre">diis_space</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.diis_space" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.fock_loop">
-<span class="sig-name descname"><span class="pre">fock_loop</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.fock_loop" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.max_cycle">
-<span class="sig-name descname"><span class="pre">max_cycle</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.max_cycle" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.fsgw.fsGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.optimise_chempot">
-<span class="sig-name descname"><span class="pre">optimise_chempot</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.optimise_chempot" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.project_basis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fsgw.fsGW.project_basis" title="Link to this definition">¶</a></dt>
-<dd><p>Project a matrix from one basis to another.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>matrix</strong> (<em>numpy.ndarray</em><em> or </em><em>dyson.Lehmann</em>) – Matrix to project. Can also be a <cite>dyson.Lehmann</cite> or object, in
-which case the <cite>couplings</cite> attribute is projected.</p></li>
-<li><p><strong>ovlp</strong> (<em>numpy.ndarray</em>) – Overlap matrix in the shared (AO) basis.</p></li>
-<li><p><strong>mo1</strong> (<em>numpy.ndarray</em>) – First basis, rotates from the shared (AO) basis into the
-basis of <cite>matrix</cite>.</p></li>
-<li><p><strong>mo2</strong> (<em>numpy.ndarray</em>) – Second basis, rotates from the shared (AO) basis into the
-desired basis of the output.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>projected_matrix</strong> – Matrix projected into the desired basis.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray or dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.self_energy_to_moments">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fsgw.fsGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Return the hole and particle moments for a self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy to compute the moments of.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Hole moments.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Particle moments.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.solver">
-<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.fsgw.fsGW.solver" title="Link to this definition">¶</a></dt>
-<dd><p>alias of <a class="reference internal" href="#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.fsgw.fsGW.solver_options">
-<span class="sig-name descname"><span class="pre">solver_options</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{}</span></em><a class="headerlink" href="#momentGW.fsgw.fsGW.solver_options" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.fsgw.kernel">
-<span class="sig-prename descclassname"><span class="pre">momentGW.fsgw.</span></span><span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.fsgw.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Moment-constrained Fock matrix self-consistent GW.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a>) – GW object.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>moments</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Tuple of (hole, particle) moments, if passed then they will
-be used  as the initial guess instead of calculating them.
-Default value is <cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>conv</strong> (<em>bool</em>) – Convergence flag.</p></li>
-<li><p><strong>gf</strong> (<em>dyson.Lehmann</em>) – Green’s function object.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy object.</p></li>
-<li><p><strong>qp_energy</strong> (<em>numpy.ndarray</em>) – Quasiparticle energies.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-</section>
-<section id="module-momentGW.gw">
-<span id="momentgw-gw-module"></span><h2>momentGW.gw module<a class="headerlink" href="#module-momentGW.gw" title="Link to this heading">¶</a></h2>
-<p>Spin-restricted one-shot GW via self-energy moment constraints for
-molecular systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.gw.GW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.gw.</span></span><span class="sig-name descname"><span class="pre">GW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseGW</span></code></a></p>
-<p>Spin-restricted one-shot GW via self-energy moment constraints for
-molecules.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.scf.SCF</em>) – PySCF mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-</ul>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>This approach is described in <a href="#id21"><span class="problematic" id="id11">[1]_</span></a>.</p>
-<p class="rubric">References</p>
-<aside class="footnote-list brackets">
-<aside class="footnote brackets" id="id12" role="doc-footnote">
-<span class="label"><span class="fn-bracket">[</span>1<span class="fn-bracket">]</span></span>
-<p>C. J. C. Scott, O. J. Backhouse, and G. H. Booth, 158, 12,
-2023.</p>
-</aside>
-</aside>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.gw.GW.ao2mo">
-<span class="sig-name descname"><span class="pre">ao2mo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.ao2mo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the integrals object.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>transform</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to transform the integrals object.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>integrals</strong> – Integrals object.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p><a class="reference internal" href="#momentGW.ints.Integrals" title="momentGW.ints.Integrals">Integrals</a></p>
-</dd>
-</dl>
-<div class="admonition seealso">
-<p class="admonition-title">See also</p>
-<p><a class="reference internal" href="#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.ints.Integrals</span></code></a>, <a class="reference internal" href="#momentGW.thc.Integrals" title="momentGW.thc.Integrals"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.thc.Integrals</span></code></a></p>
-</div>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.gw.GW.build_se_moments">
-<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.build_se_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><em>Integrals</em></a>) – Integrals object.</p></li>
-<li><p><strong>**kwargs</strong> (<em>dict</em><em>, </em><em>optional</em>) – Additional keyword arguments passed to polarizability class.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>se_moments_hole</strong> (<em>numpy.ndarray</em>) – Moments of the hole self-energy. If <cite>self.diagonal_se</cite>,
-non-diagonal elements are set to zero.</p></li>
-<li><p><strong>se_moments_part</strong> (<em>numpy.ndarray</em>) – Moments of the particle self-energy. If <cite>self.diagonal_se</cite>,
-non-diagonal elements are set to zero.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-<div class="admonition seealso">
-<p class="admonition-title">See also</p>
-<p><a class="reference internal" href="#momentGW.rpa.dRPA" title="momentGW.rpa.dRPA"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.rpa.dRPA</span></code></a>, <a class="reference internal" href="#momentGW.tda.dTDA" title="momentGW.tda.dTDA"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.tda.dTDA</span></code></a>, <a class="reference internal" href="#momentGW.thc.dTDA" title="momentGW.thc.dTDA"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.thc.dTDA</span></code></a></p>
-</div>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.gw.GW.build_se_static">
-<span class="sig-name descname"><span class="pre">build_se_static</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.build_se_static" title="Link to this definition">¶</a></dt>
-<dd><p>Build the static part of the self-energy, including the Fock
-matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><em>Integrals</em></a>) – Integrals object.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>se_static</strong> – Static part of the self-energy. If <cite>self.diagonal_se</cite>,
-non-diagonal elements are set to zero.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.gw.GW.energy_gm">
-<span class="sig-name descname"><span class="pre">energy_gm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">g0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.energy_gm" title="Link to this definition">¶</a></dt>
-<dd><p>Calculate the two-body (Galitskii–Migdal) energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gf</strong> (<em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function object. If <cite>None</cite>, use <cite>self.gf</cite>. Default
-value is <cite>None</cite>.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Self-energy object. If <cite>None</cite>, use <cite>self.se</cite>. Default value
-is <cite>None</cite>.</p></li>
-<li><p><strong>g0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use the mean-field Green’s function. Default
-value is <cite>True</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>e_2b</strong> – Two-body energy.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>float</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.gw.GW.energy_hf">
-<span class="sig-name descname"><span class="pre">energy_hf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.energy_hf" title="Link to this definition">¶</a></dt>
-<dd><p>Calculate the one-body (Hartree–Fock) energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gf</strong> (<em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function object. If <cite>None</cite>, use either <cite>self.gf</cite>, or
-the mean-field Green’s function. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><em>Integrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>e_1b</strong> – One-body energy.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>float</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.gw.GW.energy_nuc">
-<span class="sig-name descname"><span class="pre">energy_nuc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.energy_nuc" title="Link to this definition">¶</a></dt>
-<dd><p>Calculate the nuclear repulsion energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>e_nuc</strong> – Nuclear repulsion energy.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>float</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.gw.GW.init_gf">
-<span class="sig-name descname"><span class="pre">init_gf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.init_gf" title="Link to this definition">¶</a></dt>
-<dd><p>Initialise the mean-field Green’s function.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>mo_energy</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Molecular orbital energies. Default value is
-<cite>self.mo_energy</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>gf</strong> – Mean-field Green’s function.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.gw.GW.kernel">
-<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Driver for the method.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>moments</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Tuple of (hole, particle) moments, if passed then they will
-be used instead of calculating them. Default value is
-<cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><em>Integrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>converged</strong> (<em>bool</em>) – Whether the solver converged. For single-shot calculations,
-this is always <cite>True</cite>.</p></li>
-<li><p><strong>gf</strong> (<em>dyson.Lehmann</em>) – Green’s function object.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy object.</p></li>
-<li><p><strong>qp_energy</strong> (<em>NoneType</em>) – Quasiparticle energies. For most GW methods, this is <cite>None</cite>.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.gw.GW.make_rdm1">
-<span class="sig-name descname"><span class="pre">make_rdm1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.make_rdm1" title="Link to this definition">¶</a></dt>
-<dd><p>Get the first-order reduced density matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function object. If <cite>None</cite>, use either <cite>self.gf</cite>, or
-the mean-field Green’s function. Default value is <cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>rdm1</strong> – First-order reduced density matrix.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.gw.GW.moment_error">
-<span class="sig-name descname"><span class="pre">moment_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_moments_hole</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_moments_part</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.moment_error" title="Link to this definition">¶</a></dt>
-<dd><p>Return the error in the moments.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>se_moments_hole</strong> (<em>numpy.ndarray</em>) – Moments of the hole self-energy.</p></li>
-<li><p><strong>se_moments_part</strong> (<em>numpy.ndarray</em>) – Moments of the particle self-energy.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy object.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>eh</strong> (<em>float</em>) – Error in the hole moments.</p></li>
-<li><p><strong>ep</strong> (<em>float</em>) – Error in the particle moments.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.gw.GW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.gw.GW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.gw.GW.solve_dyson">
-<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_moments_hole</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_moments_part</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_static</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.GW.solve_dyson" title="Link to this definition">¶</a></dt>
-<dd><p>Solve the Dyson equation due to a self-energy resulting from a
-list of hole and particle moments, along with a static
-contribution.</p>
-<p>Also finds a chemical potential best satisfying the physical
-number of electrons. If <cite>self.optimise_chempot</cite>, this will
-shift the self-energy poles relative to the Green’s function,
-which is a partial self-consistency that better conserves the
-particle number.</p>
-<p>If <cite>self.fock_loop</cite>, this function will also require that the
-outputted Green’s function is self-consistent with respect to
-the corresponding density and Fock matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>se_moments_hole</strong> (<em>numpy.ndarray</em>) – Moments of the hole self-energy.</p></li>
-<li><p><strong>se_moments_part</strong> (<em>numpy.ndarray</em>) – Moments of the particle self-energy.</p></li>
-<li><p><strong>se_static</strong> (<em>numpy.ndarray</em>) – Static part of the self-energy.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><em>Integrals</em></a>) – Integrals object. Required if <cite>self.fock_loop</cite> is <cite>True</cite>.
-Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>gf</strong> (<em>dyson.Lehmann</em>) – Green’s function object.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy object.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-<div class="admonition seealso">
-<p class="admonition-title">See also</p>
-<p><a class="reference internal" href="#momentGW.fock.FockLoop" title="momentGW.fock.FockLoop"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.fock.FockLoop</span></code></a></p>
-</div>
-</dd></dl>
-
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.gw.kernel">
-<span class="sig-prename descclassname"><span class="pre">momentGW.gw.</span></span><span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.gw.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Moment-constrained one-shot GW.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a>) – GW object.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>moments</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Tuple of (hole, particle) moments, if passed then they will
-be used instead of calculating them. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>conv</strong> (<em>bool</em>) – Convergence flag. Always <cite>True</cite> for GW, returned for
-compatibility with other GW methods.</p></li>
-<li><p><strong>gf</strong> (<em>dyson.Lehmann</em>) – Green’s function object.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy object.</p></li>
-<li><p><strong>qp_energy</strong> (<em>numpy.ndarray</em>) – Quasiparticle energies. Always <cite>None</cite> for GW, returned for
-compatibility with other GW methods.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>This approach is described in <a href="#id22"><span class="problematic" id="id13">[1]_</span></a>.</p>
-<p class="rubric">References</p>
-<aside class="footnote-list brackets">
-<aside class="footnote brackets" id="id14" role="doc-footnote">
-<span class="label"><span class="fn-bracket">[</span>1<span class="fn-bracket">]</span></span>
-<p>C. J. C. Scott, O. J. Backhouse, and G. H. Booth, 158, 12,
-2023.</p>
-</aside>
-</aside>
-</dd></dl>
-
-</section>
-<section id="module-momentGW.ints">
-<span id="momentgw-ints-module"></span><h2>momentGW.ints module<a class="headerlink" href="#module-momentGW.ints" title="Link to this heading">¶</a></h2>
-<p>Integral helpers.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.ints.BaseIntegrals">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.ints.</span></span><span class="sig-name descname"><span class="pre">BaseIntegrals</span></span><a class="headerlink" href="#momentGW.ints.BaseIntegrals" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
-<p>Base class for integral containers.</p>
-</dd></dl>
-
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.ints.</span></span><span class="sig-name descname"><span class="pre">Integrals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_df</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ia'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">store_full</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseIntegrals</span></code></a></p>
-<p>Container for the density-fitted integrals required for GW methods.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>with_df</strong> (<em>pyscf.df.DF</em>) – Density fitting object.</p></li>
-<li><p><strong>mo_coeff</strong> (<em>numpy.ndarray</em>) – Molecular orbital coefficients.</p></li>
-<li><p><strong>mo_occ</strong> (<em>numpy.ndarray</em>) – Molecular orbital occupations.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Compression scheme to use. Default value is <cite>‘ia’</cite>. See
-<cite>momentGW.gw</cite> for more details.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Compression tolerance. Default value is <cite>1e-10</cite>. See
-<cite>momentGW.gw</cite> for more details.</p></li>
-<li><p><strong>store_full</strong> (<em>bool</em><em>, </em><em>optional</em>) – Store the full MO integrals in memory. Default value is
-<cite>False</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.Lia">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lia</span></span><a class="headerlink" href="#momentGW.ints.Integrals.Lia" title="Link to this definition">¶</a></dt>
-<dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> integrals.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.Lpq">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lpq</span></span><a class="headerlink" href="#momentGW.ints.Integrals.Lpq" title="Link to this definition">¶</a></dt>
-<dd><p>Get the full uncompressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.Lpx">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lpx</span></span><a class="headerlink" href="#momentGW.ints.Integrals.Lpx" title="Link to this definition">¶</a></dt>
-<dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">G)</span></code> integrals.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.dtype">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dtype</span></span><a class="headerlink" href="#momentGW.ints.Integrals.dtype" title="Link to this definition">¶</a></dt>
-<dd><p>Get the dtype of the integrals.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.get_compression_metric">
-<span class="sig-name descname"><span class="pre">get_compression_metric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.get_compression_metric" title="Link to this definition">¶</a></dt>
-<dd><p>Return the compression metric.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>rot</strong> – Rotation matrix into the compressed auxiliary space.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.get_fock">
-<span class="sig-name descname"><span class="pre">get_fock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">h1e</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.get_fock" title="Link to this definition">¶</a></dt>
-<dd><p>Build the Fock matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix.</p></li>
-<li><p><strong>h1e</strong> (<em>numpy.ndarray</em>) – Core Hamiltonian matrix.</p></li>
-<li><p><strong>**kwargs</strong> (<em>dict</em><em>, </em><em>optional</em>) – Additional keyword arguments for <cite>get_jk</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>fock</strong> – Fock matrix.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>See <cite>get_jk</cite> for more information. The basis of <cite>h1e</cite> must be
-the same as <cite>dm</cite>.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.get_j">
-<span class="sig-name descname"><span class="pre">get_j</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.get_j" title="Link to this definition">¶</a></dt>
-<dd><p>Build the J matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix.</p></li>
-<li><p><strong>basis</strong> (<em>str</em><em>, </em><em>optional</em>) – Basis in which to build the J matrix. One of
-<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p></li>
-<li><p><strong>other</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object for the ket side. Allows inheritence for
-mixed-spin evaluations. If <cite>None</cite>, use <cite>self</cite>. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>vj</strong> – J matrix.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>The contraction is
-<cite>J[p, q] = self[p, q] * other[r, s] * dm[r, s]</cite>, and the
-bases must reflect shared indices.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.get_jk">
-<span class="sig-name descname"><span class="pre">get_jk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.get_jk" title="Link to this definition">¶</a></dt>
-<dd><p>Build the J and K matrices.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><ul class="simple">
-<li><p><strong>vj</strong> (<em>numpy.ndarray</em>) – J matrix.</p></li>
-<li><p><strong>vk</strong> (<em>numpy.ndarray</em>) – K matrix.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>See <cite>get_j</cite> and <cite>get_k</cite> for more information.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.get_k">
-<span class="sig-name descname"><span class="pre">get_k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.get_k" title="Link to this definition">¶</a></dt>
-<dd><p>Build the K matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix.</p></li>
-<li><p><strong>basis</strong> (<em>str</em><em>, </em><em>optional</em>) – Basis in which to build the K matrix. One of
-<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>vk</strong> – K matrix.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>The contraction is
-<cite>K[p, q] = self[r, q] * self[p, r] * dm[q, s]</cite>, and the
-bases must reflect shared indices.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.get_veff">
-<span class="sig-name descname"><span class="pre">get_veff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.get_veff" title="Link to this definition">¶</a></dt>
-<dd><p>Build the effective potential.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><ul class="simple">
-<li><p><strong>veff</strong> (<em>numpy.ndarray</em>) – Effective potential.</p></li>
-<li><p><strong>j</strong> (<em>numpy.ndarray, optional</em>) – J matrix. If <cite>None</cite>, compute it. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>k</strong> (<em>numpy.ndarray, optional</em>) – K matrix. If <cite>None</cite>, compute it. Default value is <cite>None</cite>.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>See <cite>get_jk</cite> for more information.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.is_bare">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_bare</span></span><a class="headerlink" href="#momentGW.ints.Integrals.is_bare" title="Link to this definition">¶</a></dt>
-<dd><p>Get a boolean flag indicating whether the integrals have
-no self-consistencies.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.mo_coeff_g">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_coeff_g</span></span><a class="headerlink" href="#momentGW.ints.Integrals.mo_coeff_g" title="Link to this definition">¶</a></dt>
-<dd><p>Get the MO coefficients for the Green’s function.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.mo_coeff_w">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_coeff_w</span></span><a class="headerlink" href="#momentGW.ints.Integrals.mo_coeff_w" title="Link to this definition">¶</a></dt>
-<dd><p>Get the MO coefficients for the screened Coulomb interaction.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.mo_occ_w">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_occ_w</span></span><a class="headerlink" href="#momentGW.ints.Integrals.mo_occ_w" title="Link to this definition">¶</a></dt>
-<dd><p>Get the MO occupation numbers for the screened Coulomb
-interaction.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.nao">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nao</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nao" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of AOs.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.naux">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.ints.Integrals.naux" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of auxiliary basis functions, after the
-compression.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.naux_full">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux_full</span></span><a class="headerlink" href="#momentGW.ints.Integrals.naux_full" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of auxiliary basis functions, before the
-compression.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.nmo">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nmo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of MOs.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.nmo_g">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo_g</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nmo_g" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of MOs for the Green’s function.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.nmo_w">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo_w</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nmo_w" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of MOs for the screened Coulomb interaction.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.nocc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nocc" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of occupied MOs.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.nocc_w">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc_w</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nocc_w" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of occupied MOs for the screened Coulomb
-interaction.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.nvir">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nvir</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nvir" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of virtual MOs.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.nvir_w">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nvir_w</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nvir_w" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of virtual MOs for the screened Coulomb
-interaction.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.transform">
-<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">do_Lpq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lpx</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.transform" title="Link to this definition">¶</a></dt>
-<dd><p>Transform the integrals in-place.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>do_Lpq</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to compute the full <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array. Default
-value is <cite>True</cite> if <cite>store_full</cite> is <cite>True</cite>, <cite>False</cite>
-otherwise.</p></li>
-<li><p><strong>do_Lpx</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to compute the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array.
-Default value is <cite>True</cite>.</p></li>
-<li><p><strong>do_Lia</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to compute the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">occ,</span> <span class="pre">vir)</span></code> array.
-Default value is <cite>True</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.ints.Integrals.update_coeffs">
-<span class="sig-name descname"><span class="pre">update_coeffs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_coeff_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.update_coeffs" title="Link to this definition">¶</a></dt>
-<dd><p>Update the MO coefficients in-place for the Green’s function
-and the screened Coulomb interaction.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_coeff_g</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Coefficients corresponding to the Green’s function. Default
-value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_coeff_w</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Coefficients corresponding to the screened Coulomb
-interaction. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_occ_w</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Occupations corresponding to the screened Coulomb
-interaction. Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>If <cite>mo_coeff_g</cite> is <cite>None</cite>, the Green’s function is assumed to
-remain in the basis in which it was originally defined, and
-vice-versa for <cite>mo_coeff_w</cite> and <cite>mo_occ_w</cite>. At least one of
-<cite>mo_coeff_g</cite> and <cite>mo_coeff_w</cite> must be provided.</p>
-</dd></dl>
-
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.ints.patch_df_loop">
-<span class="sig-prename descclassname"><span class="pre">momentGW.ints.</span></span><span class="sig-name descname"><span class="pre">patch_df_loop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_df</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.patch_df_loop" title="Link to this definition">¶</a></dt>
-<dd><p>Context manager for monkey patching PySCF’s density fitting objects
-to loop over blocks of the auxiliary functions distributed over MPI.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>with_df</strong> (<em>pyscf.df.DF</em>) – Density fitting object.</p>
-</dd>
-<dt class="field-even">Yields<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>with_df</strong> (<em>pyscf.df.DF</em>) – Density fitting object with monkey patched <cite>loop</cite> method.</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.ints.require_compression_metric">
-<span class="sig-prename descclassname"><span class="pre">momentGW.ints.</span></span><span class="sig-name descname"><span class="pre">require_compression_metric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.require_compression_metric" title="Link to this definition">¶</a></dt>
-<dd><p>Determine the compression metric before running the function.</p>
-</dd></dl>
-
-</section>
-<section id="module-momentGW.logging">
-<span id="momentgw-logging-module"></span><h2>momentGW.logging module<a class="headerlink" href="#module-momentGW.logging" title="Link to this heading">¶</a></h2>
-<p>Logging.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.logging.Status">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">Status</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.Status" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
-<p>A status spinner with nested status messages.</p>
-</dd></dl>
-
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.logging.Table">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">Table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.Table" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Table</span></code></p>
-<p>A table with additional context manager methods.</p>
-<p class="rubric">Notes</p>
-<p>Since the <cite>Live</cite> object is created with <cite>transient=True</cite>, tables
-using the context manager will be removed from the display after
-the context manager is exited. Tables should be manually printed
-to the console if they are required to be displayed afterwards.</p>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.logging.Table.add_column">
-<span class="sig-name descname"><span class="pre">add_column</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.Table.add_column" title="Link to this definition">¶</a></dt>
-<dd><p>Add a column to the table.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>header</strong> (<em>RenderableType</em><em>, </em><em>optional</em>) – Text or renderable for the header.
-Defaults to “”.</p></li>
-<li><p><strong>footer</strong> (<em>RenderableType</em><em>, </em><em>optional</em>) – Text or renderable for the footer.
-Defaults to “”.</p></li>
-<li><p><strong>header_style</strong> (<em>Union</em><em>[</em><em>str</em><em>, </em><em>Style</em><em>]</em><em>, </em><em>optional</em>) – Style for the header, or None for default. Defaults to None.</p></li>
-<li><p><strong>footer_style</strong> (<em>Union</em><em>[</em><em>str</em><em>, </em><em>Style</em><em>]</em><em>, </em><em>optional</em>) – Style for the footer, or None for default. Defaults to None.</p></li>
-<li><p><strong>style</strong> (<em>Union</em><em>[</em><em>str</em><em>, </em><em>Style</em><em>]</em><em>, </em><em>optional</em>) – Style for the column cells, or None for default. Defaults to None.</p></li>
-<li><p><strong>justify</strong> (<em>JustifyMethod</em><em>, </em><em>optional</em>) – Alignment for cells. Defaults to “left”.</p></li>
-<li><p><strong>vertical</strong> (<em>VerticalAlignMethod</em><em>, </em><em>optional</em>) – Vertical alignment, one of “top”, “middle”, or “bottom”. Defaults to “top”.</p></li>
-<li><p><strong>overflow</strong> (<em>OverflowMethod</em>) – Overflow method: “crop”, “fold”, “ellipsis”. Defaults to “ellipsis”.</p></li>
-<li><p><strong>width</strong> (<em>int</em><em>, </em><em>optional</em>) – Desired width of column in characters, or None to fit to contents. Defaults to None.</p></li>
-<li><p><strong>min_width</strong> (<em>Optional</em><em>[</em><em>int</em><em>]</em><em>, </em><em>optional</em>) – Minimum width of column, or <code class="docutils literal notranslate"><span class="pre">None</span></code> for no minimum. Defaults to None.</p></li>
-<li><p><strong>max_width</strong> (<em>Optional</em><em>[</em><em>int</em><em>]</em><em>, </em><em>optional</em>) – Maximum width of column, or <code class="docutils literal notranslate"><span class="pre">None</span></code> for no maximum. Defaults to None.</p></li>
-<li><p><strong>ratio</strong> (<em>int</em><em>, </em><em>optional</em>) – Flexible ratio for the column (requires <code class="docutils literal notranslate"><span class="pre">Table.expand</span></code> or <code class="docutils literal notranslate"><span class="pre">Table.width</span></code>). Defaults to None.</p></li>
-<li><p><strong>no_wrap</strong> (<em>bool</em><em>, </em><em>optional</em>) – Set to <code class="docutils literal notranslate"><span class="pre">True</span></code> to disable wrapping of this column.</p></li>
-</ul>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.logging.Table.add_row">
-<span class="sig-name descname"><span class="pre">add_row</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.Table.add_row" title="Link to this definition">¶</a></dt>
-<dd><p>Add a row of renderables.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>*renderables</strong> (<em>None</em><em> or </em><em>renderable</em>) – Each cell in a row must be a renderable object (including str),
-or <code class="docutils literal notranslate"><span class="pre">None</span></code> for a blank cell.</p></li>
-<li><p><strong>style</strong> (<em>StyleType</em><em>, </em><em>optional</em>) – An optional style to apply to the entire row. Defaults to None.</p></li>
-<li><p><strong>end_section</strong> (<em>bool</em><em>, </em><em>optional</em>) – End a section and draw a line. Defaults to False.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Raises<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>errors.NotRenderableError</strong> – If you add something that can’t be rendered.</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.logging.dump_times">
-<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">dump_times</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.dump_times" title="Link to this definition">¶</a></dt>
-<dd><p>Print a table with the timings.</p>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.logging.init_logging">
-<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">init_logging</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.init_logging" title="Link to this definition">¶</a></dt>
-<dd><p>Initialise the logging with a header.</p>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.logging.rate">
-<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">rate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">good_threshold</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ok_threshold</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.rate" title="Link to this definition">¶</a></dt>
-<dd><p>Return a colour rating based on a value and thresholds.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>value</strong> (<em>float</em>) – The value to rate.</p></li>
-<li><p><strong>good_threshold</strong> (<em>float</em>) – The threshold for a good rating.</p></li>
-<li><p><strong>ok_threshold</strong> (<em>float</em>) – The threshold for an ok rating.</p></li>
-<li><p><strong>invert</strong> (<em>bool</em><em>, </em><em>optional</em>) – Invert the rating. Default value is <cite>False</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>style</strong> – The style to use for the rating.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>str</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.logging.time">
-<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">time</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elapsed</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.time" title="Link to this definition">¶</a></dt>
-<dd><p>Record a time.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>msg</strong> (<em>str</em>) – The message to record.</p></li>
-<li><p><strong>elapsed</strong> (<em>float</em>) – The time elapsed.</p></li>
-</ul>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.logging.warn">
-<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">warn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.warn" title="Link to this definition">¶</a></dt>
-<dd><p>Print a message to the console with a warning comment.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>msg</strong> (<em>str</em>) – The message to print.</p></li>
-<li><p><strong>args</strong> (<em>tuple</em>) – The arguments to format the message with.</p></li>
-<li><p><strong>**kwargs</strong> (<em>dict</em><em>, </em><em>optional</em>) – Additional keyword arguments to pass to <cite>console.print</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.logging.with_comment">
-<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">with_comment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comment</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.with_comment" title="Link to this definition">¶</a></dt>
-<dd><p>Run a function with a comment.</p>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.logging.with_modifiers">
-<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">with_modifiers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.with_modifiers" title="Link to this definition">¶</a></dt>
-<dd><p>Run a function with modified logging.</p>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.logging.with_silent">
-<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">with_silent</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.with_silent" title="Link to this definition">¶</a></dt>
-<dd><p>Run a function silently.</p>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.logging.with_status">
-<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">with_status</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task_name</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.with_status" title="Link to this definition">¶</a></dt>
-<dd><p>Run a function with a status spinner.</p>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.logging.with_table">
-<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">with_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.with_table" title="Link to this definition">¶</a></dt>
-<dd><p>Run a function with a table.</p>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.logging.with_timer">
-<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">with_timer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task_name</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.with_timer" title="Link to this definition">¶</a></dt>
-<dd><p>Run a function with a timer.</p>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.logging.write">
-<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.write" title="Link to this definition">¶</a></dt>
-<dd><p>Print a message to the console.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>msg</strong> (<em>str</em>) – The message to print.</p></li>
-<li><p><strong>args</strong> (<em>tuple</em>) – The arguments to format the message with.</p></li>
-<li><p><strong>comment</strong> (<em>str</em><em>, </em><em>optional</em>) – A comment to print alongside the message.</p></li>
-<li><p><strong>**kwargs</strong> (<em>dict</em><em>, </em><em>optional</em>) – Additional keyword arguments to pass to <cite>console.print</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-</dd></dl>
-
-</section>
-<section id="module-momentGW.mpi_helper">
-<span id="momentgw-mpi-helper-module"></span><h2>momentGW.mpi_helper module<a class="headerlink" href="#module-momentGW.mpi_helper" title="Link to this heading">¶</a></h2>
-<p>Temporary workaround for <cite>mpi_helper</cite> functions.</p>
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.mpi_helper.prange">
-<span class="sig-prename descclassname"><span class="pre">momentGW.mpi_helper.</span></span><span class="sig-name descname"><span class="pre">prange</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.mpi_helper.prange" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-</section>
-<section id="module-momentGW.qsgw">
-<span id="momentgw-qsgw-module"></span><h2>momentGW.qsgw module<a class="headerlink" href="#module-momentGW.qsgw" title="Link to this heading">¶</a></h2>
-<p>Spin-restricted quasiparticle self-consistent GW via self-energy moment
-constraints for molecular systems.</p>
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.qsgw.kernel">
-<span class="sig-prename descclassname"><span class="pre">momentGW.qsgw.</span></span><span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.qsgw.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Moment-constrained quasiparticle self-consistent GW.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a>) – GW object.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>moments</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Tuple of (hole, particle) moments, if passed then they will
-be used  as the initial guess instead of calculating them.
-Default value is <cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>conv</strong> (<em>bool</em>) – Convergence flag.</p></li>
-<li><p><strong>gf</strong> (<em>dyson.Lehmann</em>) – Green’s function object.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy object.</p></li>
-<li><p><strong>qp_energy</strong> (<em>numpy.ndarray</em>) – Quasiparticle energies.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.qsgw.</span></span><span class="sig-name descname"><span class="pre">qsGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.qsgw.qsGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p>
-<p>Spin-restricted quasiparticle self-consistent GW via self-energy
-moment constraints for molecules.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.scf.SCF</em>) – PySCF mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>max_cycle_qp</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations in the quasiparticle equation
-loop. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_qp</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the density matrix in
-the quasiparticle equation loop. Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_logical</strong> (<em>callable</em><em>, </em><em>optional</em>) – Function that takes an iterable of booleans as input indicating
-whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite>,
-<cite>conv_tol_qp</cite> have been satisfied, respectively, and returns a
-boolean indicating overall convergence. For example, the
-function <cite>all</cite> requires both metrics to be met, and <cite>any</cite>
-requires just one. Default value is <cite>all</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>diis_space_qp</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space in the quasiparticle
-loop. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>eta</strong> (<em>float</em><em>, </em><em>optional</em>) – Small value to regularise the self-energy. Default value is
-<cite>1e-1</cite>.</p></li>
-<li><p><strong>srg</strong> (<em>float</em><em>, </em><em>optional</em>) – If non-zero, use the similarity renormalisation group approach
-of Marie and Loos in place of the <cite>eta</cite> regularisation. For
-value recommendations refer to their paper (arXiv:2303.05984).
-Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>solver</strong> (<a class="reference internal" href="#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a><em>, </em><em>optional</em>) – Solver to use to obtain the self-energy. Compatible with any
-<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p></li>
-<li><p><strong>solver_options</strong> (<em>dict</em><em>, </em><em>optional</em>) – Keyword arguments to pass to the solver. Default value is an
-empty <cite>dict</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.build_static_potential">
-<span class="sig-name descname"><span class="pre">build_static_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.qsgw.qsGW.build_static_potential" title="Link to this definition">¶</a></dt>
-<dd><p>Build the static potential approximation to the self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy to approximate.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>se_qp</strong> – Static potential approximation to the self-energy.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.qsgw.qsGW.check_convergence" title="Link to this definition">¶</a></dt>
-<dd><p>Check for convergence, and print a summary of changes.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies.</p></li>
-<li><p><strong>mo_energy_prev</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies from the previous iteration.</p></li>
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy.</p></li>
-<li><p><strong>th_prev</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy from the previous
-iteration.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy.</p></li>
-<li><p><strong>tp_prev</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy from the previous iteration.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>conv</strong> – Convergence flag.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>bool</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.conv_logical">
-<span class="sig-name descname"><span class="pre">conv_logical</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.qsgw.qsGW.conv_logical" title="Link to this definition">¶</a></dt>
-<dd><p>Return True if bool(x) is True for all values x in the iterable.</p>
-<p>If the iterable is empty, return True.</p>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.conv_tol">
-<span class="sig-name descname"><span class="pre">conv_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.conv_tol" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.conv_tol_moms">
-<span class="sig-name descname"><span class="pre">conv_tol_moms</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-06</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.conv_tol_moms" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.conv_tol_qp">
-<span class="sig-name descname"><span class="pre">conv_tol_qp</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.conv_tol_qp" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.damping">
-<span class="sig-name descname"><span class="pre">damping</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.damping" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.diis_space">
-<span class="sig-name descname"><span class="pre">diis_space</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.diis_space" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.diis_space_qp">
-<span class="sig-name descname"><span class="pre">diis_space_qp</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.diis_space_qp" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.eta">
-<span class="sig-name descname"><span class="pre">eta</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.1</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.eta" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.has_fock_loop">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_fock_loop</span></span><a class="headerlink" href="#momentGW.qsgw.qsGW.has_fock_loop" title="Link to this definition">¶</a></dt>
-<dd><p>Get a boolean indicating whether the solver requires a Fock
-loop. In qsGW, this is always <cite>True</cite>.</p>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.max_cycle">
-<span class="sig-name descname"><span class="pre">max_cycle</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.max_cycle" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.max_cycle_qp">
-<span class="sig-name descname"><span class="pre">max_cycle_qp</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.max_cycle_qp" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.qsgw.qsGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.project_basis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.qsgw.qsGW.project_basis" title="Link to this definition">¶</a></dt>
-<dd><p>Project a matrix from one basis to another.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>matrix</strong> (<em>numpy.ndarray</em><em> or </em><em>dyson.Lehmann</em>) – Matrix to project. Can also be a <cite>dyson.Lehmann</cite> or object, in
-which case the <cite>couplings</cite> attribute is projected.</p></li>
-<li><p><strong>ovlp</strong> (<em>numpy.ndarray</em>) – Overlap matrix in the shared (AO) basis.</p></li>
-<li><p><strong>mo1</strong> (<em>numpy.ndarray</em>) – First basis, rotates from the shared (AO) basis into the
-basis of <cite>matrix</cite>.</p></li>
-<li><p><strong>mo2</strong> (<em>numpy.ndarray</em>) – Second basis, rotates from the shared (AO) basis into the
-desired basis of the output.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>projected_matrix</strong> – Matrix projected into the desired basis.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray or dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.self_energy_to_moments">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.qsgw.qsGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Return the hole and particle moments for a self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy to compute the moments of.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Hole moments.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Particle moments.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.solver">
-<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.qsgw.qsGW.solver" title="Link to this definition">¶</a></dt>
-<dd><p>alias of <a class="reference internal" href="#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.solver_options">
-<span class="sig-name descname"><span class="pre">solver_options</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.solver_options" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.srg">
-<span class="sig-name descname"><span class="pre">srg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.srg" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.rpa">
-<span id="momentgw-rpa-module"></span><h2>momentGW.rpa module<a class="headerlink" href="#module-momentGW.rpa" title="Link to this heading">¶</a></h2>
-<p>Construct RPA moments.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.rpa.</span></span><span class="sig-name descname"><span class="pre">dRPA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.tda.dTDA" title="momentGW.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a></p>
-<p>Compute the self-energy moments using dRPA and numerical integration.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a>) – GW object.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a>) – Integrals object.</p></li>
-<li><p><strong>mo_energy</strong> (<em>dict</em><em>, </em><em>optional</em>) – Molecular orbital energies. Keys are “g” and “w” for the Green’s
-function and screened Coulomb interaction, respectively.
-If <cite>None</cite>, use <cite>gw.mo_energy</cite> for both. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_occ</strong> (<em>dict</em><em>, </em><em>optional</em>) – Molecular orbital occupancies. Keys are “g” and “w” for the
-Green’s function and screened Coulomb interaction, respectively.
-If <cite>None</cite>, use <cite>gw.mo_occ</cite> for both. Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>See <cite>momentGW.tda.dTDA.__init__</cite> for initialisation details and
-<cite>momentGW.tda.dTDA.kernel</cite> for calculation run details.</p>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA.build_dd_moments">
-<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integral</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.build_dd_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the density-density response.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>integral</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Integral array, including the offset part. If <cite>None</cite>,
-calculate from scratch. Default is <cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>moments</strong> – Moments of the density-density response.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA.build_dd_moments_exact">
-<span class="sig-name descname"><span class="pre">build_dd_moments_exact</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.build_dd_moments_exact" title="Link to this definition">¶</a></dt>
-<dd><p>Build the exact moments of the density-density response.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moments</strong> – Moments of the density-density response.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA.build_dp_moments">
-<span class="sig-name descname"><span class="pre">build_dp_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.build_dp_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the dynamic polarizability for optical
-spectra calculations.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moments</strong> – Moments of the dynamic polarizability.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA.estimate_error_clencur">
-<span class="sig-name descname"><span class="pre">estimate_error_clencur</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">i2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">imag_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.estimate_error_clencur" title="Link to this definition">¶</a></dt>
-<dd><p>Estimate the quadrature error for Clenshaw-Curtis quadrature.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>i4</strong> (<em>numpy.ndarray</em>) – Integral at one-quarter the number of points.</p></li>
-<li><p><strong>i2</strong> (<em>numpy.ndarray</em>) – Integral at one-half the number of points.</p></li>
-<li><p><strong>imag_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Threshold to consider the imaginary part of a root to be zero.
-Default value is <cite>1e-10</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>error</strong> – Estimated error.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA.eval_diag_main_integral">
-<span class="sig-name descname"><span class="pre">eval_diag_main_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diag_eri</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.eval_diag_main_integral" title="Link to this definition">¶</a></dt>
-<dd><p>Evaluate the diagonal of the main integral.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>quad</strong> (<em>tuple</em>) – The quadrature points and weights.</p></li>
-<li><p><strong>d</strong> (<em>numpy.ndarray</em>) – Orbital energy differences.</p></li>
-<li><p><strong>diag_eri</strong> (<em>numpy.ndarray</em>) – Diagonal of the ERIs.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>integral</strong> – Main integral.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA.eval_diag_offset_integral">
-<span class="sig-name descname"><span class="pre">eval_diag_offset_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diag_eri</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.eval_diag_offset_integral" title="Link to this definition">¶</a></dt>
-<dd><p>Evaluate the diagonal of the offset integral.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>quad</strong> (<em>tuple</em>) – The quadrature points and weights.</p></li>
-<li><p><strong>d</strong> (<em>numpy.ndarray</em>) – Orbital energy differences.</p></li>
-<li><p><strong>diag_eri</strong> (<em>numpy.ndarray</em>) – Diagonal of the ERIs.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>integral</strong> – Offset integral.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA.eval_main_integral">
-<span class="sig-name descname"><span class="pre">eval_main_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.eval_main_integral" title="Link to this definition">¶</a></dt>
-<dd><p>Evaluate the main integral.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>quad</strong> (<em>tuple</em>) – The quadrature points and weights.</p></li>
-<li><p><strong>d</strong> (<em>numpy.ndarray</em>) – Orbital energy differences.</p></li>
-<li><p><strong>Lia</strong> (<em>numpy.ndarray</em>) – The (aux, W occ, W vir) integral array. If <cite>None</cite>, use
-<cite>self.integrals.Lia</cite>. Keyword argument allows for the use of
-this function with <cite>uhf</cite> and <cite>pbc</cite> modules.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>integral</strong> – Offset integral.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA.eval_offset_integral">
-<span class="sig-name descname"><span class="pre">eval_offset_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.eval_offset_integral" title="Link to this definition">¶</a></dt>
-<dd><p>Evaluate the offset integral.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>quad</strong> (<em>tuple</em>) – The quadrature points and weights.</p></li>
-<li><p><strong>d</strong> (<em>numpy.ndarray</em>) – Orbital energy differences.</p></li>
-<li><p><strong>Lia</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – The <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> integral array. If <cite>None</cite>, use
-<cite>self.integrals.Lia</cite>. Keyword argument allows for the use of
-this function with <cite>uhf</cite> and <cite>pbc</cite> modules.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>integral</strong> – Offset integral.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA.gen_clencur_quad_inf">
-<span class="sig-name descname"><span class="pre">gen_clencur_quad_inf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.gen_clencur_quad_inf" title="Link to this definition">¶</a></dt>
-<dd><p>Generate quadrature points and weights for Clenshaw-Curtis
-quadrature over an <code class="docutils literal notranslate"><span class="pre">(-inf,</span> <span class="pre">+inf)</span></code>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>even</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to assume an even grid. Default is <cite>False</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>points</strong> (<em>numpy.ndarray</em>) – Quadrature points.</p></li>
-<li><p><strong>weights</strong> (<em>numpy.ndarray</em>) – Quadrature weights.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA.gen_gausslag_quad_semiinf">
-<span class="sig-name descname"><span class="pre">gen_gausslag_quad_semiinf</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.gen_gausslag_quad_semiinf" title="Link to this definition">¶</a></dt>
-<dd><p>Generate quadrature points and weights for Gauss-Laguerre
-quadrature over an <code class="docutils literal notranslate"><span class="pre">(0,</span> <span class="pre">+inf)</span></code>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><ul class="simple">
-<li><p><strong>points</strong> (<em>numpy.ndarray</em>) – Quadrature points.</p></li>
-<li><p><strong>weights</strong> (<em>numpy.ndarray</em>) – Quadrature weights.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA.get_optimal_quad">
-<span class="sig-name descname"><span class="pre">get_optimal_quad</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bare_quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrand</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exact</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.get_optimal_quad" title="Link to this definition">¶</a></dt>
-<dd><p>Get the optimal quadrature.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>bare_quad</strong> (<em>tuple</em>) – The quadrature points and weights.</p></li>
-<li><p><strong>integrand</strong> (<em>function</em>) – The integrand function.</p></li>
-<li><p><strong>exact</strong> (<em>float</em>) – The exact value of the integral.</p></li>
-<li><p><strong>name</strong> (<em>str</em><em>, </em><em>optional</em>) – Name of the integral. Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>points</strong> (<em>numpy.ndarray</em>) – The quadrature points.</p></li>
-<li><p><strong>weights</strong> (<em>numpy.ndarray</em>) – The quadrature weights.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA.integrate">
-<span class="sig-name descname"><span class="pre">integrate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.integrate" title="Link to this definition">¶</a></dt>
-<dd><p>Optimise the quadrature and perform the integration for the
-zeroth moment.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>integral</strong> – Integral array, including the offset part.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA.optimise_main_quad">
-<span class="sig-name descname"><span class="pre">optimise_main_quad</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diag_eri</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'main'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.optimise_main_quad" title="Link to this definition">¶</a></dt>
-<dd><p>Optimise the grid spacing of Clenshaw-Curtis quadrature for the
-main integral.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>d</strong> (<em>numpy.ndarray</em>) – Orbital energy differences.</p></li>
-<li><p><strong>diag_eri</strong> (<em>numpy.ndarray</em>) – Diagonal of the ERIs.</p></li>
-<li><p><strong>name</strong> (<em>str</em><em>, </em><em>optional</em>) – Name of the integral. Default value is <cite>“main”</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>points</strong> (<em>numpy.ndarray</em>) – The quadrature points.</p></li>
-<li><p><strong>weights</strong> (<em>numpy.ndarray</em>) – The quadrature weights.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA.optimise_offset_quad">
-<span class="sig-name descname"><span class="pre">optimise_offset_quad</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diag_eri</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'offset'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.optimise_offset_quad" title="Link to this definition">¶</a></dt>
-<dd><p>Optimise the grid spacing of Gauss-Laguerre quadrature for the
-offset integral.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>d</strong> (<em>numpy.ndarray</em>) – Orbital energy differences.</p></li>
-<li><p><strong>diag_eri</strong> (<em>numpy.ndarray</em>) – Diagonal of the ERIs.</p></li>
-<li><p><strong>name</strong> (<em>str</em><em>, </em><em>optional</em>) – Name of the integral. Default value is <cite>“offset”</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>points</strong> (<em>numpy.ndarray</em>) – The quadrature points.</p></li>
-<li><p><strong>weights</strong> (<em>numpy.ndarray</em>) – The quadrature weights.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.rpa.dRPA.rescale_quad">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rescale_quad</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bare_quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.rescale_quad" title="Link to this definition">¶</a></dt>
-<dd><p>Rescale quadrature for grid space <cite>a</cite>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>bare_quad</strong> (<em>tuple</em>) – The quadrature points and weights.</p></li>
-<li><p><strong>a</strong> (<em>float</em>) – Grid spacing.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>points</strong> (<em>numpy.ndarray</em>) – The quadrature points.</p></li>
-<li><p><strong>weights</strong> (<em>numpy.ndarray</em>) – The quadrature weights.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.scgw">
-<span id="momentgw-scgw-module"></span><h2>momentGW.scgw module<a class="headerlink" href="#module-momentGW.scgw" title="Link to this heading">¶</a></h2>
-<p>Spin-restricted self-consistent GW via self-energy moment constraitns
-for molecular systems.</p>
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.scgw.kernel">
-<span class="sig-prename descclassname"><span class="pre">momentGW.scgw.</span></span><span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.scgw.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Moment-constrained self-consistent GW.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a>) – GW object.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>moments</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Tuple of (hole, particle) moments, if passed then they will
-be used  as the initial guess instead of calculating them.
-Default value is <cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>conv</strong> (<em>bool</em>) – Convergence flag.</p></li>
-<li><p><strong>gf</strong> (<em>dyson.Lehmann</em>) – Green’s function object.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em>) – Self-energy object.</p></li>
-<li><p><strong>qp_energy</strong> (<em>numpy.ndarray</em>) – Quasiparticle energies. Always <cite>None</cite> for scGW, returned for
-compatibility with other scGW methods.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.scgw.scGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.scgw.</span></span><span class="sig-name descname"><span class="pre">scGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.scgw.scGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.evgw.evGW" title="momentGW.evgw.evGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">evGW</span></code></a></p>
-<p>Spin-restricted self-consistent GW via self-energy moment
-constraints for molecules.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.scf.SCF</em>) – PySCF mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>g0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>w0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the screened Coulomb interaction. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.scgw.scGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.scgw.scGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.tda">
-<span id="momentgw-tda-module"></span><h2>momentGW.tda module<a class="headerlink" href="#module-momentGW.tda" title="Link to this heading">¶</a></h2>
-<p>Construct TDA moments.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.tda.dTDA">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.tda.</span></span><span class="sig-name descname"><span class="pre">dTDA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
-<p>Compute the self-energy moments using dTDA.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a>) – GW object.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><em>Integrals</em></a>) – Integrals object.</p></li>
-<li><p><strong>mo_energy</strong> (<em>dict</em><em>, </em><em>optional</em>) – Molecular orbital energies. Keys are “g” and “w” for the Green’s
-function and screened Coulomb interaction, respectively.
-If <cite>None</cite>, use <cite>gw.mo_energy</cite> for both. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_occ</strong> (<em>dict</em><em>, </em><em>optional</em>) – Molecular orbital occupancies. Keys are “g” and “w” for the
-Green’s function and screened Coulomb interaction, respectively.
-If <cite>None</cite>, use <cite>gw.mo_occ</cite> for both. Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.tda.dTDA.build_dd_moment_inv">
-<span class="sig-name descname"><span class="pre">build_dd_moment_inv</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.build_dd_moment_inv" title="Link to this definition">¶</a></dt>
-<dd><p>Build the first inverse (<cite>n=-1</cite>) moment of the density-density
-response.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moment</strong> – First inverse (<cite>n=-1</cite>) moment of the density-density
-response.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>This is not the full <cite>n=-1</cite> moment, which is</p>
-<div class="math notranslate nohighlight">
-\[\begin{split}D^{-1} - D^{-1} V^\dagger (I + V D^{-1} V^\dagger)^{-1} \\
-        V D^{-1}\end{split}\]</div>
-<p>but rather</p>
-<div class="math notranslate nohighlight">
-\[(I + V D^{-1} V^\dagger)^{-1} V D^{-1}\]</div>
-<p>which ensures that the function scales properly. The final
-contractions are done when constructing the matrix-vector
-product.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.tda.dTDA.build_dd_moments">
-<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">m0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.build_dd_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the density-density response.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>m0</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – The zeroth moment of the density-density response. If
-<cite>None</cite>, use <cite>self.integrals.Lia</cite>. This argument allows for
-custom starting points in the recursion i.e. in optical
-spectra calculations. Default value is <cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>moments</strong> – Moments of the density-density response.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.tda.dTDA.build_dp_moments">
-<span class="sig-name descname"><span class="pre">build_dp_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.build_dp_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the dynamic polarizability for optical
-spectra calculations.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moments</strong> – Moments of the dynamic polarizability.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.tda.dTDA.build_se_moments">
-<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moments_dd</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.build_se_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the self-energy via convolution.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moments_dd</strong> (<em>numpy.ndarray</em>) – Moments of the density-density response.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>moments_occ</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy.</p></li>
-<li><p><strong>moments_vir</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.tda.dTDA.convolve">
-<span class="sig-name descname"><span class="pre">convolve</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta_orders</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.convolve" title="Link to this definition">¶</a></dt>
-<dd><p>Handle the convolution of the moments of the Green’s function
-and screened Coulomb interaction.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>eta</strong> (<em>numpy.ndarray</em>) – Moments of the density-density response partly transformed
-into moments of the screened Coulomb interaction.</p></li>
-<li><p><strong>mo_energy_g</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Energies of the Green’s function. If <cite>None</cite>, use
-<cite>self.mo_energy_g</cite>. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>eta_orders</strong> (<em>list</em><em>, </em><em>optional</em>) – List of orders for the rotated density-density moments in
-<cite>eta</cite>. If <cite>None</cite>, assume it spans all required orders.
-Default value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_occ_g</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Occupancies of the Green’s function. If <cite>None</cite>, use
-<cite>self.mo_occ_g</cite>. Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>moments_occ</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy.</p></li>
-<li><p><strong>moments_vir</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.tda.dTDA.kernel">
-<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exact</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Run the polarizability calculation to compute moments of the
-self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>exact</strong> (<em>bool</em><em>, </em><em>optional</em>) – Has no effect and is only present for compatibility with
-<cite>dRPA</cite>. Default value is <cite>False</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>moments_occ</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy.</p></li>
-<li><p><strong>moments_vir</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.tda.dTDA.mpi_size">
-<span class="sig-name descname"><span class="pre">mpi_size</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.mpi_size" title="Link to this definition">¶</a></dt>
-<dd><p>Return the number of states in the current process for total size
-<cite>n</cite>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>n</strong> (<em>int</em>) – Total size.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>size</strong> – Number of states in current process.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>int</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.tda.dTDA.mpi_slice">
-<span class="sig-name descname"><span class="pre">mpi_slice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.mpi_slice" title="Link to this definition">¶</a></dt>
-<dd><p>Return the start and end index for the current process for total
-size <cite>n</cite>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>n</strong> (<em>int</em>) – Total size.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>p0</strong> (<em>int</em>) – Start index for current process.</p></li>
-<li><p><strong>p1</strong> (<em>int</em>) – End index for current process.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.tda.dTDA.naux">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.tda.dTDA.naux" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of auxiliaries.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.tda.dTDA.nmo">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo</span></span><a class="headerlink" href="#momentGW.tda.dTDA.nmo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of MOs.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.tda.dTDA.nov">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nov</span></span><a class="headerlink" href="#momentGW.tda.dTDA.nov" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of ov states in the screened Coulomb interaction.</p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.thc">
-<span id="momentgw-thc-module"></span><h2>momentGW.thc module<a class="headerlink" href="#module-momentGW.thc" title="Link to this heading">¶</a></h2>
-<p>Tensor hyper-contraction.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.thc.Integrals">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.thc.</span></span><span class="sig-name descname"><span class="pre">Integrals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_df</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.Integrals" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">Integrals</span></code></a></p>
-<p>Container for the tensor-hypercontracted integrals required for GW
-methods.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>with_df</strong> (<em>pyscf.df.DF</em>) – Density fitting object.</p></li>
-<li><p><strong>mo_coeff</strong> (<em>numpy.ndarray</em>) – Molecular orbital coefficients.</p></li>
-<li><p><strong>mo_occ</strong> (<em>numpy.ndarray</em>) – Molecular orbital occupations.</p></li>
-<li><p><strong>file_path</strong> (<em>str</em><em>, </em><em>optional</em>) – Path to the HDF5 file containing the integrals. Default value is
-<cite>None</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.thc.Integrals.La">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">La</span></span><a class="headerlink" href="#momentGW.thc.Integrals.La" title="Link to this definition">¶</a></dt>
-<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> array.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.thc.Integrals.Li">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Li</span></span><a class="headerlink" href="#momentGW.thc.Integrals.Li" title="Link to this definition">¶</a></dt>
-<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ)</span></code> array.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.thc.Integrals.Lp">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lp</span></span><a class="headerlink" href="#momentGW.thc.Integrals.Lp" title="Link to this definition">¶</a></dt>
-<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO)</span></code> array.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.thc.Integrals.Lx">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lx</span></span><a class="headerlink" href="#momentGW.thc.Integrals.Lx" title="Link to this definition">¶</a></dt>
-<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO)</span></code> array.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.thc.Integrals.coll">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coll</span></span><a class="headerlink" href="#momentGW.thc.Integrals.coll" title="Link to this definition">¶</a></dt>
-<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO)</span></code> collocation array.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.thc.Integrals.cou">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cou</span></span><a class="headerlink" href="#momentGW.thc.Integrals.cou" title="Link to this definition">¶</a></dt>
-<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">aux)</span></code> Coulomb array.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.thc.Integrals.get_compression_metric">
-<span class="sig-name descname"><span class="pre">get_compression_metric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.Integrals.get_compression_metric" title="Link to this definition">¶</a></dt>
-<dd><p>Return the compression metric - not currently used in THC.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.thc.Integrals.get_j">
-<span class="sig-name descname"><span class="pre">get_j</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.Integrals.get_j" title="Link to this definition">¶</a></dt>
-<dd><p>Build the J matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix.</p></li>
-<li><p><strong>basis</strong> (<em>str</em><em>, </em><em>optional</em>) – Basis in which to build the J matrix. One of
-<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>vj</strong> – J matrix.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>The basis of <cite>dm</cite> must be the same as <cite>basis</cite>.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.thc.Integrals.get_k">
-<span class="sig-name descname"><span class="pre">get_k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.Integrals.get_k" title="Link to this definition">¶</a></dt>
-<dd><p>Build the K matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix.</p></li>
-<li><p><strong>basis</strong> (<em>str</em><em>, </em><em>optional</em>) – Basis in which to build the K matrix. One of
-<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>vk</strong> – K matrix.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>The basis of <cite>dm</cite> must be the same as <cite>basis</cite>.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.thc.Integrals.import_thc_components">
-<span class="sig-name descname"><span class="pre">import_thc_components</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.Integrals.import_thc_components" title="Link to this definition">¶</a></dt>
-<dd><p>Import a HDF5 file containing a dictionary. The keys
-<cite>“collocation_matrix”</cite> and a <cite>“coulomb_matrix”</cite> must exist, with
-shapes <code class="docutils literal notranslate"><span class="pre">(MO,</span> <span class="pre">aux)</span></code> and <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">aux)</span></code>, respectively.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.thc.Integrals.transform">
-<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">do_Lpq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lpx</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.Integrals.transform" title="Link to this definition">¶</a></dt>
-<dd><p>Transform the integrals in-place.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>do_Lpq</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array is required. In THC,
-this requires the <cite>Lp</cite> array. Default value is <cite>True</cite>.</p></li>
-<li><p><strong>do_Lpx</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array is required. In THC,
-this requires the <cite>Lx</cite> array. Default value is <cite>True</cite>.</p></li>
-<li><p><strong>do_Lia</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">occ,</span> <span class="pre">vir)</span></code> array is required. In THC,
-this requires the <cite>Li</cite> and <cite>La</cite> arrays. Default value is
-<cite>True</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.thc.dTDA">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.thc.</span></span><span class="sig-name descname"><span class="pre">dTDA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.dTDA" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.tda.dTDA" title="momentGW.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a></p>
-<p>Compute the self-energy moments using dTDA and numerical integration
-with tensor-hypercontraction.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a>) – GW object.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><em>BaseIntegrals</em></a>) – Integrals object.</p></li>
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em><em> or </em><em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Molecular orbital energies. If a tuple is passed, the first
-element corresponds to the Green’s function basis and the second to
-the screened Coulomb interaction. Default value is that of
-<cite>gw.mo_energy</cite>.</p></li>
-<li><p><strong>mo_occ</strong> (<em>numpy.ndarray</em><em> or </em><em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Molecular orbital occupancies. If a tuple is passed, the first
-element corresponds to the Green’s function basis and the second to
-the screened Coulomb interaction. Default value is that of
-<cite>gw.mo_occ</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.thc.dTDA.La">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">La</span></span><a class="headerlink" href="#momentGW.thc.dTDA.La" title="Link to this definition">¶</a></dt>
-<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> array.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.thc.dTDA.Li">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Li</span></span><a class="headerlink" href="#momentGW.thc.dTDA.Li" title="Link to this definition">¶</a></dt>
-<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ)</span></code> array.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.thc.dTDA.build_dd_moments">
-<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.dTDA.build_dd_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the density-density response using
-tensor-hypercontraction.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moments</strong> – Moments of the density-density response.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>Unlike the standard <cite>momentGW.tda</cite> implementation, this method
-scales as <span class="math notranslate nohighlight">\(O(N^3)\)</span> with system size instead of
-<span class="math notranslate nohighlight">\(O(N^4)\)</span>.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.thc.dTDA.build_se_moments">
-<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zeta</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.dTDA.build_se_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the self-energy via convolution with
-tensor-hypercontraction.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moments_dd</strong> (<em>numpy.ndarray</em>) – Moments of the density-density response.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>moments_occ</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy.</p></li>
-<li><p><strong>moments_vir</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.thc.dTDA.cou">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cou</span></span><a class="headerlink" href="#momentGW.thc.dTDA.cou" title="Link to this definition">¶</a></dt>
-<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">aux)</span></code> Coulomb array.</p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.util">
-<span id="momentgw-util-module"></span><h2>momentGW.util module<a class="headerlink" href="#module-momentGW.util" title="Link to this heading">¶</a></h2>
-<p>Utility functions.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.util.DIIS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.util.</span></span><span class="sig-name descname"><span class="pre">DIIS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dev</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">incore</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.DIIS" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">DIIS</span></code></p>
-<p>Direct inversion of the iterative subspace (DIIS).</p>
-<p class="rubric">Notes</p>
-<p>For some reason, the default pyscf DIIS object can result in fully
-linearly dependent error vectors in high-moment self-consistent
-calculations. This class is a drop-in replacement with a fallback
-in this case.</p>
-<div class="admonition seealso">
-<p class="admonition-title">See also</p>
-<dl class="simple">
-<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">pyscf.lib.diis.DIIS</span></code></dt><dd><p>PySCF DIIS object which this class extends.</p>
-</dd>
-</dl>
-</div>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.util.DIIS.extrapolate">
-<span class="sig-name descname"><span class="pre">extrapolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.DIIS.extrapolate" title="Link to this definition">¶</a></dt>
-<dd><p>Extrapolate the DIIS vectors.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>nd</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of vectors to extrapolate. Default is <cite>None</cite>, which
-extrapolates all vectors.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>xnew</strong> – Extrapolated vector.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>This function improves the robustness of the DIIS procedure in
-the event of linear dependencies.</p>
-<div class="admonition seealso">
-<p class="admonition-title">See also</p>
-<dl class="simple">
-<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">pyscf.lib.diis.DIIS.extrapolate</span></code></dt><dd><p>PySCF DIIS extrapolation which this function refactors.</p>
-</dd>
-</dl>
-</div>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.util.DIIS.update_with_complex_unravel">
-<span class="sig-name descname"><span class="pre">update_with_complex_unravel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xerr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.DIIS.update_with_complex_unravel" title="Link to this definition">¶</a></dt>
-<dd><p>Execute DIIS where the error vectors are unravelled to
-concatenate the real and imaginary parts.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>x</strong> (<em>numpy.ndarray</em>) – Array to update with DIIS.</p></li>
-<li><p><strong>xerr</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Error metric for the array. Default is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>x</strong> – Updated array.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.util.SilentSCF">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.util.</span></span><span class="sig-name descname"><span class="pre">SilentSCF</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.SilentSCF" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
-<p>Context manager to shut PySCF’s SCF classes up.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>mf</strong> (<em>pyscf.scf.SCF</em>) – SCF object to silence.</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.util.Timer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.util.</span></span><span class="sig-name descname"><span class="pre">Timer</span></span><a class="headerlink" href="#momentGW.util.Timer" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
-<p>Timer class.</p>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.util.Timer.format_time">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">format_time</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seconds</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.Timer.format_time" title="Link to this definition">¶</a></dt>
-<dd><p>Return a formatted time.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>seconds</strong> (<em>float</em>) – Time in seconds.</p></li>
-<li><p><strong>precision</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of time units to display. Default is <cite>2</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>formatted</strong> – Formatted time.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>str</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.util.Timer.lap">
-<span class="sig-name descname"><span class="pre">lap</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.Timer.lap" title="Link to this definition">¶</a></dt>
-<dd><p>Return the time since the last call to <cite>lap</cite>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>lap</strong> – Lap time.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>float</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.util.Timer.total">
-<span class="sig-name descname"><span class="pre">total</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.Timer.total" title="Link to this definition">¶</a></dt>
-<dd><p>Return the total time since initialization.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>total</strong> – Total time.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>float</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.util.build_1h1p_energies">
-<span class="sig-prename descclassname"><span class="pre">momentGW.util.</span></span><span class="sig-name descname"><span class="pre">build_1h1p_energies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.build_1h1p_energies" title="Link to this definition">¶</a></dt>
-<dd><p>Construct an array of 1h1p energies where elements are</p>
-<div class="math notranslate nohighlight">
-\[\begin{split}\\Delta_{ij} = \\epsilon_i - \\epsilon_j\end{split}\]</div>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em><em> or </em><em>tuple</em><em> of </em><em>numpy.ndarray</em>) – Molecular orbital energies. If a tuple, the first element
-is used for occupied orbitals and the second element is used
-for virtual orbitals.</p></li>
-<li><p><strong>mo_occ</strong> (<em>numpy.ndarray</em><em> or </em><em>tuple</em><em> of </em><em>numpy.ndarray</em>) – Molecular orbital occupancies. If a tuple, the first element
-is used for occupied orbitals and the second element is used
-for virtual orbitals.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>d</strong> – 1h1p energies.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.util.einsum">
-<span class="sig-prename descclassname"><span class="pre">momentGW.util.</span></span><span class="sig-name descname"><span class="pre">einsum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">operands</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.einsum" title="Link to this definition">¶</a></dt>
-<dd><p>Evaluate an Einstein summation convention on the operands.</p>
-<p>Using the Einstein summation convention, many common
-multi-dimensional, linear algebraic array operations can be
-represented in a simple fashion. In <em>implicit</em> mode <cite>einsum</cite>
-computes these values.</p>
-<p>In <em>explicit</em> mode, <cite>einsum</cite> provides further flexibility to compute
-other array operations that might not be considered classical
-Einstein summation operations, by disabling, or forcing summation
-over specified subscript labels.</p>
-<p>See the <cite>numpy.einsum</cite> documentation for clarification.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>operands</strong> (<em>list</em>) – Any valid input to <cite>numpy.einsum</cite>.</p></li>
-<li><p><strong>out</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – If provided, the calculation is done into this array.</p></li>
-<li><p><strong>contract</strong> (<em>callable</em><em>, </em><em>optional</em>) – The function to use for contraction. Default value is
-<cite>_contract</cite>.</p></li>
-<li><p><strong>optimize</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use the <cite>numpy.einsum_path</cite> to optimize the
-contraction. Default value is <cite>True</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>output</strong> – The calculation based on the Einstein summation convention.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<div class="admonition seealso">
-<p class="admonition-title">See also</p>
-<dl class="simple">
-<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">numpy.einsum</span></code></dt><dd><p>NumPy’s <cite>einsum</cite> function.</p>
-</dd>
-</dl>
-</div>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.util.list_union">
-<span class="sig-prename descclassname"><span class="pre">momentGW.util.</span></span><span class="sig-name descname"><span class="pre">list_union</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.list_union" title="Link to this definition">¶</a></dt>
-<dd><p>Find the union of a list of lists, with the elements sorted
-by their first occurrence.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>args</strong> (<em>list</em><em> of </em><em>list</em>) – Lists to find the union of.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>out</strong> – Union of the lists.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>list</p>
-</dd>
-</dl>
-</dd></dl>
-
 </section>
 <section id="module-momentGW">
 <span id="module-contents"></span><h2>Module contents<a class="headerlink" href="#module-momentGW" title="Link to this heading">¶</a></h2>
@@ -3998,18 +507,23 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <h3>momentGW<a class="headerlink" href="#momentgw" title="Link to this heading">¶</a></h3>
 <p>The <cite>momentGW</cite> package implements a wide range of GW methods according
 to the moment-conserving formalism.</p>
-<p class="rubric">Examples</p>
+<section id="examples">
+<h4>Examples<a class="headerlink" href="#examples" title="Link to this heading">¶</a></h4>
 <p>Examples of usage can be found in the <cite>examples</cite> directory of the
 repository:</p>
 <div class="highlight-default notranslate"><div class="highlight"><pre><span></span>$ python examples/00-moment_order.py
 </pre></div>
 </div>
-<p class="rubric">Notes</p>
-<p>Publications using <cite>momentGW</cite> should cite <a href="#id23"><span class="problematic" id="id15">[1]_</span></a>.</p>
-<p class="rubric">References</p>
-<aside class="footnote-list brackets">
-<aside class="footnote brackets" id="id16" role="doc-footnote">
-<span class="label"><span class="fn-bracket">[</span>1<span class="fn-bracket">]</span></span>
+</section>
+<section id="notes">
+<h4>Notes<a class="headerlink" href="#notes" title="Link to this heading">¶</a></h4>
+<p>Publications using <cite>momentGW</cite> should cite <a class="reference internal" href="#r0b3b20d09b32-1" id="id1">[1]</a>.</p>
+</section>
+<section id="references">
+<h4>References<a class="headerlink" href="#references" title="Link to this heading">¶</a></h4>
+<div role="list" class="citation-list">
+<div class="citation" id="r0b3b20d09b32-1" role="doc-biblioentry">
+<span class="label"><span class="fn-bracket">[</span><a role="doc-backlink" href="#id1">1</a><span class="fn-bracket">]</span></span>
 <ol class="upperalpha simple" start="3">
 <li><ol class="upperalpha simple" start="10">
 <li><ol class="upperalpha simple" start="3">
@@ -4019,8 +533,9 @@ <h3>momentGW<a class="headerlink" href="#momentgw" title="Link to this heading">
 </ol>
 </li>
 </ol>
-</aside>
-</aside>
+</div>
+</div>
+</section>
 </section>
 </section>
 </section>
diff --git a/api/momentGW.ints.html b/api/momentGW.ints.html
new file mode 100644
index 00000000..5b8f99a3
--- /dev/null
+++ b/api/momentGW.ints.html
@@ -0,0 +1,532 @@
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+    <title>momentGW.ints module &#8212; momentGW  documentation</title>
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+      <div class="documentwrapper">
+        <div class="bodywrapper">
+          
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+            
+  <section id="module-momentGW.ints">
+<span id="momentgw-ints-module"></span><h1>momentGW.ints module<a class="headerlink" href="#module-momentGW.ints" title="Link to this heading">¶</a></h1>
+<p>Integral helpers.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.ints.BaseIntegrals">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.ints.</span></span><span class="sig-name descname"><span class="pre">BaseIntegrals</span></span><a class="headerlink" href="#momentGW.ints.BaseIntegrals" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
+<p>Base class for integral containers.</p>
+</dd></dl>
+
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.ints.</span></span><span class="sig-name descname"><span class="pre">Integrals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_df</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ia'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">store_full</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="#momentGW.ints.BaseIntegrals" title="momentGW.ints.BaseIntegrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseIntegrals</span></code></a></p>
+<p>Container for the density-fitted integrals required for GW methods.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>with_df</strong><span class="classifier">pyscf.df.DF</span></dt><dd><p>Density fitting object.</p>
+</dd>
+<dt><strong>mo_coeff</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital coefficients.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital occupations.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Compression scheme to use. Default value is <cite>‘ia’</cite>. See
+<cite>momentGW.gw</cite> for more details.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Compression tolerance. Default value is <cite>1e-10</cite>. See
+<cite>momentGW.gw</cite> for more details.</p>
+</dd>
+<dt><strong>store_full</strong><span class="classifier">bool, optional</span></dt><dd><p>Store the full MO integrals in memory. Default value is
+<cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.Lia" title="momentGW.ints.Integrals.Lia"><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lia</span></code></a></dt><dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> integrals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.Lpq" title="momentGW.ints.Integrals.Lpq"><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lpq</span></code></a></dt><dd><p>Get the full uncompressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.Lpx" title="momentGW.ints.Integrals.Lpx"><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lpx</span></code></a></dt><dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">G)</span></code> integrals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.dtype" title="momentGW.ints.Integrals.dtype"><code class="xref py py-obj docutils literal notranslate"><span class="pre">dtype</span></code></a></dt><dd><p>Get the dtype of the integrals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.is_bare" title="momentGW.ints.Integrals.is_bare"><code class="xref py py-obj docutils literal notranslate"><span class="pre">is_bare</span></code></a></dt><dd><p>Get a boolean flag indicating whether the integrals have no self-consistencies.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.mo_coeff_g" title="momentGW.ints.Integrals.mo_coeff_g"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_g</span></code></a></dt><dd><p>Get the MO coefficients for the Green’s function.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.mo_coeff_w" title="momentGW.ints.Integrals.mo_coeff_w"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_w</span></code></a></dt><dd><p>Get the MO coefficients for the screened Coulomb interaction.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.mo_occ_w" title="momentGW.ints.Integrals.mo_occ_w"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_w</span></code></a></dt><dd><p>Get the MO occupation numbers for the screened Coulomb interaction.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.nao" title="momentGW.ints.Integrals.nao"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></a></dt><dd><p>Get the number of AOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.naux" title="momentGW.ints.Integrals.naux"><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></a></dt><dd><p>Get the number of auxiliary basis functions, after the compression.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.naux_full" title="momentGW.ints.Integrals.naux_full"><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux_full</span></code></a></dt><dd><p>Get the number of auxiliary basis functions, before the compression.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.nmo" title="momentGW.ints.Integrals.nmo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></a></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.nmo_g" title="momentGW.ints.Integrals.nmo_g"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo_g</span></code></a></dt><dd><p>Get the number of MOs for the Green’s function.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.nmo_w" title="momentGW.ints.Integrals.nmo_w"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo_w</span></code></a></dt><dd><p>Get the number of MOs for the screened Coulomb interaction.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.nocc" title="momentGW.ints.Integrals.nocc"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></a></dt><dd><p>Get the number of occupied MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.nocc_w" title="momentGW.ints.Integrals.nocc_w"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc_w</span></code></a></dt><dd><p>Get the number of occupied MOs for the screened Coulomb interaction.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.nvir" title="momentGW.ints.Integrals.nvir"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nvir</span></code></a></dt><dd><p>Get the number of virtual MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.ints.Integrals.nvir_w" title="momentGW.ints.Integrals.nvir_w"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nvir_w</span></code></a></dt><dd><p>Get the number of virtual MOs for the screened Coulomb interaction.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.ints.Integrals.get_compression_metric" title="momentGW.ints.Integrals.get_compression_metric"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_compression_metric</span></code></a>()</p></td>
+<td><p>Return the compression metric.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.ints.Integrals.get_fock" title="momentGW.ints.Integrals.get_fock"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_fock</span></code></a>(dm, h1e, **kwargs)</p></td>
+<td><p>Build the Fock matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.ints.Integrals.get_j" title="momentGW.ints.Integrals.get_j"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_j</span></code></a>(dm[, basis, other])</p></td>
+<td><p>Build the J matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.ints.Integrals.get_jk" title="momentGW.ints.Integrals.get_jk"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_jk</span></code></a>(dm, **kwargs)</p></td>
+<td><p>Build the J and K matrices.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.ints.Integrals.get_k" title="momentGW.ints.Integrals.get_k"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_k</span></code></a>(dm[, basis])</p></td>
+<td><p>Build the K matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.ints.Integrals.get_veff" title="momentGW.ints.Integrals.get_veff"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_veff</span></code></a>(dm[, j, k])</p></td>
+<td><p>Build the effective potential.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.ints.Integrals.transform" title="momentGW.ints.Integrals.transform"><code class="xref py py-obj docutils literal notranslate"><span class="pre">transform</span></code></a>([do_Lpq, do_Lpx, do_Lia])</p></td>
+<td><p>Transform the integrals in-place.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.ints.Integrals.update_coeffs" title="momentGW.ints.Integrals.update_coeffs"><code class="xref py py-obj docutils literal notranslate"><span class="pre">update_coeffs</span></code></a>([mo_coeff_g, mo_coeff_w, mo_occ_w])</p></td>
+<td><p>Update the MO coefficients in-place for the Green's function and the screened Coulomb interaction.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.Lia">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lia</span></span><a class="headerlink" href="#momentGW.ints.Integrals.Lia" title="Link to this definition">¶</a></dt>
+<dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> integrals.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.Lpq">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lpq</span></span><a class="headerlink" href="#momentGW.ints.Integrals.Lpq" title="Link to this definition">¶</a></dt>
+<dd><p>Get the full uncompressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.Lpx">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lpx</span></span><a class="headerlink" href="#momentGW.ints.Integrals.Lpx" title="Link to this definition">¶</a></dt>
+<dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">G)</span></code> integrals.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.dtype">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dtype</span></span><a class="headerlink" href="#momentGW.ints.Integrals.dtype" title="Link to this definition">¶</a></dt>
+<dd><p>Get the dtype of the integrals.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.get_compression_metric">
+<span class="sig-name descname"><span class="pre">get_compression_metric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.get_compression_metric" title="Link to this definition">¶</a></dt>
+<dd><p>Return the compression metric.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>rot</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Rotation matrix into the compressed auxiliary space.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.get_fock">
+<span class="sig-name descname"><span class="pre">get_fock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">h1e</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.get_fock" title="Link to this definition">¶</a></dt>
+<dd><p>Build the Fock matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix.</p>
+</dd>
+<dt><strong>h1e</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Core Hamiltonian matrix.</p>
+</dd>
+<dt><strong>**kwargs</strong><span class="classifier">dict, optional</span></dt><dd><p>Additional keyword arguments for <cite>get_jk</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>See <cite>get_jk</cite> for more information. The basis of <cite>h1e</cite> must be
+the same as <cite>dm</cite>.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.get_j">
+<span class="sig-name descname"><span class="pre">get_j</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.get_j" title="Link to this definition">¶</a></dt>
+<dd><p>Build the J matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix.</p>
+</dd>
+<dt><strong>basis</strong><span class="classifier">str, optional</span></dt><dd><p>Basis in which to build the J matrix. One of
+<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p>
+</dd>
+<dt><strong>other</strong><span class="classifier">BaseIntegrals, optional</span></dt><dd><p>Integrals object for the ket side. Allows inheritence for
+mixed-spin evaluations. If <cite>None</cite>, use <cite>self</cite>. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>vj</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>J matrix.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>The contraction is
+<cite>J[p, q] = self[p, q] * other[r, s] * dm[r, s]</cite>, and the
+bases must reflect shared indices.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.get_jk">
+<span class="sig-name descname"><span class="pre">get_jk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.get_jk" title="Link to this definition">¶</a></dt>
+<dd><p>Build the J and K matrices.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>vj</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>J matrix.</p>
+</dd>
+<dt><strong>vk</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>K matrix.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>See <cite>get_j</cite> and <cite>get_k</cite> for more information.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.get_k">
+<span class="sig-name descname"><span class="pre">get_k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.get_k" title="Link to this definition">¶</a></dt>
+<dd><p>Build the K matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix.</p>
+</dd>
+<dt><strong>basis</strong><span class="classifier">str, optional</span></dt><dd><p>Basis in which to build the K matrix. One of
+<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>vk</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>K matrix.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>The contraction is
+<cite>K[p, q] = self[r, q] * self[p, r] * dm[q, s]</cite>, and the
+bases must reflect shared indices.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.get_veff">
+<span class="sig-name descname"><span class="pre">get_veff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.get_veff" title="Link to this definition">¶</a></dt>
+<dd><p>Build the effective potential.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>veff</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Effective potential.</p>
+</dd>
+<dt><strong>j</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>J matrix. If <cite>None</cite>, compute it. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>k</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>K matrix. If <cite>None</cite>, compute it. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>See <cite>get_jk</cite> for more information.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.is_bare">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_bare</span></span><a class="headerlink" href="#momentGW.ints.Integrals.is_bare" title="Link to this definition">¶</a></dt>
+<dd><p>Get a boolean flag indicating whether the integrals have
+no self-consistencies.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.mo_coeff_g">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_coeff_g</span></span><a class="headerlink" href="#momentGW.ints.Integrals.mo_coeff_g" title="Link to this definition">¶</a></dt>
+<dd><p>Get the MO coefficients for the Green’s function.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.mo_coeff_w">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_coeff_w</span></span><a class="headerlink" href="#momentGW.ints.Integrals.mo_coeff_w" title="Link to this definition">¶</a></dt>
+<dd><p>Get the MO coefficients for the screened Coulomb interaction.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.mo_occ_w">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_occ_w</span></span><a class="headerlink" href="#momentGW.ints.Integrals.mo_occ_w" title="Link to this definition">¶</a></dt>
+<dd><p>Get the MO occupation numbers for the screened Coulomb
+interaction.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.nao">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nao</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nao" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of AOs.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.naux">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.ints.Integrals.naux" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of auxiliary basis functions, after the
+compression.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.naux_full">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux_full</span></span><a class="headerlink" href="#momentGW.ints.Integrals.naux_full" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of auxiliary basis functions, before the
+compression.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.nmo">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nmo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of MOs.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.nmo_g">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo_g</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nmo_g" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of MOs for the Green’s function.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.nmo_w">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo_w</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nmo_w" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of MOs for the screened Coulomb interaction.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.nocc">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nocc" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of occupied MOs.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.nocc_w">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc_w</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nocc_w" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of occupied MOs for the screened Coulomb
+interaction.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.nvir">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nvir</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nvir" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of virtual MOs.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.nvir_w">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nvir_w</span></span><a class="headerlink" href="#momentGW.ints.Integrals.nvir_w" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of virtual MOs for the screened Coulomb
+interaction.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.transform">
+<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">do_Lpq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lpx</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.transform" title="Link to this definition">¶</a></dt>
+<dd><p>Transform the integrals in-place.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>do_Lpq</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to compute the full <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array. Default
+value is <cite>True</cite> if <cite>store_full</cite> is <cite>True</cite>, <cite>False</cite>
+otherwise.</p>
+</dd>
+<dt><strong>do_Lpx</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to compute the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array.
+Default value is <cite>True</cite>.</p>
+</dd>
+<dt><strong>do_Lia</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to compute the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">occ,</span> <span class="pre">vir)</span></code> array.
+Default value is <cite>True</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.ints.Integrals.update_coeffs">
+<span class="sig-name descname"><span class="pre">update_coeffs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_coeff_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.Integrals.update_coeffs" title="Link to this definition">¶</a></dt>
+<dd><p>Update the MO coefficients in-place for the Green’s function
+and the screened Coulomb interaction.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_coeff_g</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Coefficients corresponding to the Green’s function. Default
+value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_coeff_w</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Coefficients corresponding to the screened Coulomb
+interaction. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_occ_w</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Occupations corresponding to the screened Coulomb
+interaction. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>If <cite>mo_coeff_g</cite> is <cite>None</cite>, the Green’s function is assumed to
+remain in the basis in which it was originally defined, and
+vice-versa for <cite>mo_coeff_w</cite> and <cite>mo_occ_w</cite>. At least one of
+<cite>mo_coeff_g</cite> and <cite>mo_coeff_w</cite> must be provided.</p>
+</dd></dl>
+
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.ints.patch_df_loop">
+<span class="sig-prename descclassname"><span class="pre">momentGW.ints.</span></span><span class="sig-name descname"><span class="pre">patch_df_loop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_df</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.patch_df_loop" title="Link to this definition">¶</a></dt>
+<dd><p>Context manager for monkey patching PySCF’s density fitting objects
+to loop over blocks of the auxiliary functions distributed over MPI.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>with_df</strong><span class="classifier">pyscf.df.DF</span></dt><dd><p>Density fitting object.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Yields<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>with_df</strong><span class="classifier">pyscf.df.DF</span></dt><dd><p>Density fitting object with monkey patched <cite>loop</cite> method.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.ints.require_compression_metric">
+<span class="sig-prename descclassname"><span class="pre">momentGW.ints.</span></span><span class="sig-name descname"><span class="pre">require_compression_metric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.ints.require_compression_metric" title="Link to this definition">¶</a></dt>
+<dd><p>Determine the compression metric before running the function.</p>
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
+      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
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+<h3>Related Topics</h3>
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+  <h3 id="searchlabel">Quick search</h3>
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new file mode 100644
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+
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+    <meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />
+
+    <title>momentGW.logging module &#8212; momentGW  documentation</title>
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+        <div class="bodywrapper">
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+          <div class="body" role="main">
+            
+  <section id="module-momentGW.logging">
+<span id="momentgw-logging-module"></span><h1>momentGW.logging module<a class="headerlink" href="#module-momentGW.logging" title="Link to this heading">¶</a></h1>
+<p>Logging.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.logging.Status">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">Status</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.Status" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
+<p>A status spinner with nested status messages.</p>
+</dd></dl>
+
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.logging.Table">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">Table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.Table" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Table</span></code></p>
+<p>A table with additional context manager methods.</p>
+<p class="rubric">Notes</p>
+<p>Since the <cite>Live</cite> object is created with <cite>transient=True</cite>, tables
+using the context manager will be removed from the display after
+the context manager is exited. Tables should be manually printed
+to the console if they are required to be displayed afterwards.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Attributes<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">expand</span></code></dt><dd><p>Setting a non-None self.width implies expand.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">padding</span></code></dt><dd><p>Get cell padding.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">row_count</span></code></dt><dd><p>Get the current number of rows.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.logging.Table.add_column" title="momentGW.logging.Table.add_column"><code class="xref py py-obj docutils literal notranslate"><span class="pre">add_column</span></code></a>(*args, **kwargs)</p></td>
+<td><p>Add a column to the table.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.logging.Table.add_row" title="momentGW.logging.Table.add_row"><code class="xref py py-obj docutils literal notranslate"><span class="pre">add_row</span></code></a>(*args, **kwargs)</p></td>
+<td><p>Add a row of renderables.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">add_section</span></code>()</p></td>
+<td><p>Add a new section (draw a line after current row).</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_row_style</span></code>(console, index)</p></td>
+<td><p>Get the current row style.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">grid</span></code>(*headers[, padding, collapse_padding, ...])</p></td>
+<td><p>Get a table with no lines, headers, or footer.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.logging.Table.add_column">
+<span class="sig-name descname"><span class="pre">add_column</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.Table.add_column" title="Link to this definition">¶</a></dt>
+<dd><p>Add a column to the table.</p>
+<dl>
+<dt>Args:</dt><dd><dl class="simple">
+<dt>header (RenderableType, optional): Text or renderable for the header.</dt><dd><p>Defaults to “”.</p>
+</dd>
+<dt>footer (RenderableType, optional): Text or renderable for the footer.</dt><dd><p>Defaults to “”.</p>
+</dd>
+</dl>
+<p>header_style (Union[str, Style], optional): Style for the header, or None for default. Defaults to None.
+footer_style (Union[str, Style], optional): Style for the footer, or None for default. Defaults to None.
+style (Union[str, Style], optional): Style for the column cells, or None for default. Defaults to None.
+justify (JustifyMethod, optional): Alignment for cells. Defaults to “left”.
+vertical (VerticalAlignMethod, optional): Vertical alignment, one of “top”, “middle”, or “bottom”. Defaults to “top”.
+overflow (OverflowMethod): Overflow method: “crop”, “fold”, “ellipsis”. Defaults to “ellipsis”.
+width (int, optional): Desired width of column in characters, or None to fit to contents. Defaults to None.
+min_width (Optional[int], optional): Minimum width of column, or <code class="docutils literal notranslate"><span class="pre">None</span></code> for no minimum. Defaults to None.
+max_width (Optional[int], optional): Maximum width of column, or <code class="docutils literal notranslate"><span class="pre">None</span></code> for no maximum. Defaults to None.
+ratio (int, optional): Flexible ratio for the column (requires <code class="docutils literal notranslate"><span class="pre">Table.expand</span></code> or <code class="docutils literal notranslate"><span class="pre">Table.width</span></code>). Defaults to None.
+no_wrap (bool, optional): Set to <code class="docutils literal notranslate"><span class="pre">True</span></code> to disable wrapping of this column.</p>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.logging.Table.add_row">
+<span class="sig-name descname"><span class="pre">add_row</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.Table.add_row" title="Link to this definition">¶</a></dt>
+<dd><p>Add a row of renderables.</p>
+<dl>
+<dt>Args:</dt><dd><dl class="simple">
+<dt><a href="#id1"><span class="problematic" id="id2">*</span></a>renderables (None or renderable): Each cell in a row must be a renderable object (including str),</dt><dd><p>or <code class="docutils literal notranslate"><span class="pre">None</span></code> for a blank cell.</p>
+</dd>
+</dl>
+<p>style (StyleType, optional): An optional style to apply to the entire row. Defaults to None.
+end_section (bool, optional): End a section and draw a line. Defaults to False.</p>
+</dd>
+<dt>Raises:</dt><dd><p>errors.NotRenderableError: If you add something that can’t be rendered.</p>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.logging.dump_times">
+<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">dump_times</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.dump_times" title="Link to this definition">¶</a></dt>
+<dd><p>Print a table with the timings.</p>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.logging.init_logging">
+<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">init_logging</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.init_logging" title="Link to this definition">¶</a></dt>
+<dd><p>Initialise the logging with a header.</p>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.logging.rate">
+<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">rate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">good_threshold</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ok_threshold</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.rate" title="Link to this definition">¶</a></dt>
+<dd><p>Return a colour rating based on a value and thresholds.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>value</strong><span class="classifier">float</span></dt><dd><p>The value to rate.</p>
+</dd>
+<dt><strong>good_threshold</strong><span class="classifier">float</span></dt><dd><p>The threshold for a good rating.</p>
+</dd>
+<dt><strong>ok_threshold</strong><span class="classifier">float</span></dt><dd><p>The threshold for an ok rating.</p>
+</dd>
+<dt><strong>invert</strong><span class="classifier">bool, optional</span></dt><dd><p>Invert the rating. Default value is <cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>style</strong><span class="classifier">str</span></dt><dd><p>The style to use for the rating.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.logging.time">
+<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">time</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elapsed</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.time" title="Link to this definition">¶</a></dt>
+<dd><p>Record a time.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>msg</strong><span class="classifier">str</span></dt><dd><p>The message to record.</p>
+</dd>
+<dt><strong>elapsed</strong><span class="classifier">float</span></dt><dd><p>The time elapsed.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.logging.warn">
+<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">warn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.warn" title="Link to this definition">¶</a></dt>
+<dd><p>Print a message to the console with a warning comment.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>msg</strong><span class="classifier">str</span></dt><dd><p>The message to print.</p>
+</dd>
+<dt><strong>args</strong><span class="classifier">tuple</span></dt><dd><p>The arguments to format the message with.</p>
+</dd>
+<dt><strong>**kwargs</strong><span class="classifier">dict, optional</span></dt><dd><p>Additional keyword arguments to pass to <cite>console.print</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.logging.with_comment">
+<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">with_comment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comment</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.with_comment" title="Link to this definition">¶</a></dt>
+<dd><p>Run a function with a comment.</p>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.logging.with_modifiers">
+<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">with_modifiers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.with_modifiers" title="Link to this definition">¶</a></dt>
+<dd><p>Run a function with modified logging.</p>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.logging.with_silent">
+<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">with_silent</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.with_silent" title="Link to this definition">¶</a></dt>
+<dd><p>Run a function silently.</p>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.logging.with_status">
+<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">with_status</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task_name</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.with_status" title="Link to this definition">¶</a></dt>
+<dd><p>Run a function with a status spinner.</p>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.logging.with_table">
+<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">with_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.with_table" title="Link to this definition">¶</a></dt>
+<dd><p>Run a function with a table.</p>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.logging.with_timer">
+<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">with_timer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task_name</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.with_timer" title="Link to this definition">¶</a></dt>
+<dd><p>Run a function with a timer.</p>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.logging.write">
+<span class="sig-prename descclassname"><span class="pre">momentGW.logging.</span></span><span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.logging.write" title="Link to this definition">¶</a></dt>
+<dd><p>Print a message to the console.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>msg</strong><span class="classifier">str</span></dt><dd><p>The message to print.</p>
+</dd>
+<dt><strong>args</strong><span class="classifier">tuple</span></dt><dd><p>The arguments to format the message with.</p>
+</dd>
+<dt><strong>comment</strong><span class="classifier">str, optional</span></dt><dd><p>A comment to print alongside the message.</p>
+</dd>
+<dt><strong>**kwargs</strong><span class="classifier">dict, optional</span></dt><dd><p>Additional keyword arguments to pass to <cite>console.print</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
+      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
+        <div class="sphinxsidebarwrapper">
+<h1 class="logo"><a href="../index.html">momentGW</a></h1>
+
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+<h3>Navigation</h3>
+
+<div class="relations">
+<h3>Related Topics</h3>
+<ul>
+  <li><a href="../index.html">Documentation overview</a><ul>
+  </ul></li>
+</ul>
+</div>
+<div id="searchbox" style="display: none" role="search">
+  <h3 id="searchlabel">Quick search</h3>
+    <div class="searchformwrapper">
+    <form class="search" action="../search.html" method="get">
+      <input type="text" name="q" aria-labelledby="searchlabel" autocomplete="off" autocorrect="off" autocapitalize="off" spellcheck="false"/>
+      <input type="submit" value="Go" />
+    </form>
+    </div>
+</div>
+<script>document.getElementById('searchbox').style.display = "block"</script>
+
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+    </div>
+    <div class="footer">
+      &#169;2024, Oliver J. Backhouse.
+      
+      |
+      Powered by <a href="https://www.sphinx-doc.org/">Sphinx 7.2.6</a>
+      &amp; <a href="https://alabaster.readthedocs.io">Alabaster 0.7.16</a>
+      
+      |
+      <a href="../_sources/api/momentGW.logging.rst.txt"
+          rel="nofollow">Page source</a>
+    </div>
+
+    
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+    
+  </body>
+</html>
\ No newline at end of file
diff --git a/api/momentGW.mpi_helper.html b/api/momentGW.mpi_helper.html
new file mode 100644
index 00000000..b2222369
--- /dev/null
+++ b/api/momentGW.mpi_helper.html
@@ -0,0 +1,106 @@
+<!DOCTYPE html>
+
+<html lang="en" data-content_root="../">
+  <head>
+    <meta charset="utf-8" />
+    <meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />
+
+    <title>momentGW.mpi_helper module &#8212; momentGW  documentation</title>
+    <link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=d1102ebc" />
+    <link rel="stylesheet" type="text/css" href="../_static/alabaster.css?v=12dfc556" />
+    <script src="../_static/documentation_options.js?v=5929fcd5"></script>
+    <script src="../_static/doctools.js?v=888ff710"></script>
+    <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
+    <link rel="index" title="Index" href="../genindex.html" />
+    <link rel="search" title="Search" href="../search.html" />
+   
+  <link rel="stylesheet" href="../_static/custom.css" type="text/css" />
+  
+
+  
+  
+
+  </head><body>
+  
+
+    <div class="document">
+      <div class="documentwrapper">
+        <div class="bodywrapper">
+          
+
+          <div class="body" role="main">
+            
+  <section id="module-momentGW.mpi_helper">
+<span id="momentgw-mpi-helper-module"></span><h1>momentGW.mpi_helper module<a class="headerlink" href="#module-momentGW.mpi_helper" title="Link to this heading">¶</a></h1>
+<p>Temporary workaround for <cite>mpi_helper</cite> functions.</p>
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.mpi_helper.prange">
+<span class="sig-prename descclassname"><span class="pre">momentGW.mpi_helper.</span></span><span class="sig-name descname"><span class="pre">prange</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.mpi_helper.prange" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
+      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
+        <div class="sphinxsidebarwrapper">
+<h1 class="logo"><a href="../index.html">momentGW</a></h1>
+
+
+
+
+
+
+
+
+<h3>Navigation</h3>
+
+<div class="relations">
+<h3>Related Topics</h3>
+<ul>
+  <li><a href="../index.html">Documentation overview</a><ul>
+  </ul></li>
+</ul>
+</div>
+<div id="searchbox" style="display: none" role="search">
+  <h3 id="searchlabel">Quick search</h3>
+    <div class="searchformwrapper">
+    <form class="search" action="../search.html" method="get">
+      <input type="text" name="q" aria-labelledby="searchlabel" autocomplete="off" autocorrect="off" autocapitalize="off" spellcheck="false"/>
+      <input type="submit" value="Go" />
+    </form>
+    </div>
+</div>
+<script>document.getElementById('searchbox').style.display = "block"</script>
+
+
+
+
+
+
+
+
+        </div>
+      </div>
+      <div class="clearer"></div>
+    </div>
+    <div class="footer">
+      &#169;2024, Oliver J. Backhouse.
+      
+      |
+      Powered by <a href="https://www.sphinx-doc.org/">Sphinx 7.2.6</a>
+      &amp; <a href="https://alabaster.readthedocs.io">Alabaster 0.7.16</a>
+      
+      |
+      <a href="../_sources/api/momentGW.mpi_helper.rst.txt"
+          rel="nofollow">Page source</a>
+    </div>
+
+    
+
+    
+  </body>
+</html>
\ No newline at end of file
diff --git a/api/momentGW.pbc.base.html b/api/momentGW.pbc.base.html
new file mode 100644
index 00000000..c201523d
--- /dev/null
+++ b/api/momentGW.pbc.base.html
@@ -0,0 +1,307 @@
+<!DOCTYPE html>
+
+<html lang="en" data-content_root="../">
+  <head>
+    <meta charset="utf-8" />
+    <meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />
+
+    <title>momentGW.pbc.base module &#8212; momentGW  documentation</title>
+    <link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=d1102ebc" />
+    <link rel="stylesheet" type="text/css" href="../_static/alabaster.css?v=12dfc556" />
+    <script src="../_static/documentation_options.js?v=5929fcd5"></script>
+    <script src="../_static/doctools.js?v=888ff710"></script>
+    <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
+    <link rel="index" title="Index" href="../genindex.html" />
+    <link rel="search" title="Search" href="../search.html" />
+   
+  <link rel="stylesheet" href="../_static/custom.css" type="text/css" />
+  
+
+  
+  
+
+  </head><body>
+  
+
+    <div class="document">
+      <div class="documentwrapper">
+        <div class="bodywrapper">
+          
+
+          <div class="body" role="main">
+            
+  <section id="module-momentGW.pbc.base">
+<span id="momentgw-pbc-base-module"></span><h1>momentGW.pbc.base module<a class="headerlink" href="#module-momentGW.pbc.base" title="Link to this heading">¶</a></h1>
+<p>Base class for moment-constrained GW solvers with periodic boundary
+conditions.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.base.</span></span><span class="sig-name descname"><span class="pre">BaseKGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseGW</span></code></a></p>
+<p>Base class for moment-constrained GW solvers for periodic systems.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.pbc.scf.KSCF</span></dt><dd><p>PySCF periodic mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.pbc.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>fc</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, apply finite size corrections. Default value is
+<cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.base.BaseKGW.cell" title="momentGW.pbc.base.BaseKGW.cell"><code class="xref py py-obj docutils literal notranslate"><span class="pre">cell</span></code></a></dt><dd><p>Get the unit cell.</p>
+</dd>
+<dt><strong>compression</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.base.BaseKGW.kpts" title="momentGW.pbc.base.BaseKGW.kpts"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></a></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.base.BaseKGW.mol" title="momentGW.pbc.base.BaseKGW.mol"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></a></dt><dd><p>Alias for <cite>self.cell</cite>.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></dt><dd><p>Abstract property for the solver name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.base.BaseKGW.nkpts" title="momentGW.pbc.base.BaseKGW.nkpts"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></a></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.base.BaseKGW.nmo" title="momentGW.pbc.base.BaseKGW.nmo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></a></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Abstract method for getting the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(*args, **kwargs)</p></td>
+<td><p>Abstract method for building the self-energy moments.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(*args, **kwargs)</p></td>
+<td><p>Abstract method for building the static self-energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.base.BaseKGW.get_nmo" title="momentGW.pbc.base.BaseKGW.get_nmo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nmo</span></code></a>([per_kpoint])</p></td>
+<td><p>Number of orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.base.BaseKGW.get_nocc" title="momentGW.pbc.base.BaseKGW.get_nocc"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nocc</span></code></a>([per_kpoint])</p></td>
+<td><p>Number of occupied orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(*args, **kwargs)</p></td>
+<td><p>Abstract method for solving the Dyson equation.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.cell">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cell</span></span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.cell" title="Link to this definition">¶</a></dt>
+<dd><p>Get the unit cell.</p>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.compression">
+<span class="sig-name descname"><span class="pre">compression</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.compression" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.fc">
+<span class="sig-name descname"><span class="pre">fc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.fc" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.get_nmo">
+<span class="sig-name descname"><span class="pre">get_nmo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">per_kpoint</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.get_nmo" title="Link to this definition">¶</a></dt>
+<dd><p>Number of orbitals for k-point calculations.</p>
+<p>Number of orbitals for use in a calculation with k-points, taking into account
+frozen orbitals.</p>
+<dl>
+<dt>Note:</dt><dd><p>If <cite>per_kpoint</cite> is False, then the number of orbitals here is equal to max(nocc) + max(nvir),
+where each max is done over all k-points.  Otherwise the number of orbitals is returned
+as a list of number of orbitals at each k-point.</p>
+</dd>
+<dt>Args:</dt><dd><p>mp (<code class="xref py py-class docutils literal notranslate"><span class="pre">MP2</span></code>): An instantiation of an SCF or post-Hartree-Fock object.
+per_kpoint (bool, optional): True returns the number of orbitals at each k-point.</p>
+<blockquote>
+<div><p>For a description of False, see Note.</p>
+</div></blockquote>
+</dd>
+<dt>Returns:</dt><dd><dl class="simple">
+<dt>nmo (int, list of int): Number of orbitals. For return type, see description of arg</dt><dd><p><cite>per_kpoint</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.get_nocc">
+<span class="sig-name descname"><span class="pre">get_nocc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">per_kpoint</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.get_nocc" title="Link to this definition">¶</a></dt>
+<dd><p>Number of occupied orbitals for k-point calculations.</p>
+<p>Number of occupied orbitals for use in a calculation with k-points, taking into
+account frozen orbitals.</p>
+<dl>
+<dt>Args:</dt><dd><p>mp (<code class="xref py py-class docutils literal notranslate"><span class="pre">MP2</span></code>): An instantiation of an SCF or post-Hartree-Fock object.
+per_kpoint (bool, optional): True returns the number of occupied</p>
+<blockquote>
+<div><p>orbitals at each k-point.  False gives the max of this list.</p>
+</div></blockquote>
+</dd>
+<dt>Returns:</dt><dd><dl class="simple">
+<dt>nocc (int, list of int): Number of occupied orbitals. For return type, see description of arg</dt><dd><p><cite>per_kpoint</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.kpts">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpts</span></span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.kpts" title="Link to this definition">¶</a></dt>
+<dd><p>Get the k-points.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.mol">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mol</span></span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.mol" title="Link to this definition">¶</a></dt>
+<dd><p>Alias for <cite>self.cell</cite>.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.nkpts">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nkpts</span></span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.nkpts" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of k-points.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.nmo">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo</span></span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.nmo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of molecular orbitals.</p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
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+            
+  <section id="module-momentGW.pbc.evgw">
+<span id="momentgw-pbc-evgw-module"></span><h1>momentGW.pbc.evgw module<a class="headerlink" href="#module-momentGW.pbc.evgw" title="Link to this heading">¶</a></h1>
+<p>Spin-restricted eigenvalue self-consistent GW via self-energy moment
+constraints for periodic systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.evgw.evKGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.evgw.</span></span><span class="sig-name descname"><span class="pre">evKGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.evgw.evKGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a>, <a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW" title="momentGW.evgw.evGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">evGW</span></code></a></p>
+<p>Spin-restricted eigenvalue self-consistent GW via self-energy moment
+constraints for periodic systems.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.pbc.scf.KSCF</span></dt><dd><p>PySCF periodic mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>fc</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, apply finite size corrections. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>g0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>w0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the screened Coulomb interaction. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_logical</strong><span class="classifier">callable, optional</span></dt><dd><p>Function that takes an iterable of booleans as input indicating
+whether the individual <cite>conv_tol</cite> and <cite>conv_tol_moms</cite> have been
+satisfied, respectively, and returns a boolean indicating
+overall convergence. For example, the function <cite>all</cite> requires
+both metrics to be met, and <cite>any</cite> requires just one. Default
+value is <cite>all</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>weight_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Threshold in physical weight of Green’s function poles, below
+which they are considered zero. Default value is <cite>1e-11</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">cell</span></code></dt><dd><p>Get the unit cell.</p>
+</dd>
+<dt><strong>compression</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Alias for <cite>self.cell</cite>.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.evgw.evKGW.name" title="momentGW.pbc.evgw.evKGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.evgw.evKGW.check_convergence" title="momentGW.pbc.evgw.evKGW.check_convergence"><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code></a>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nmo</span></code>([per_kpoint])</p></td>
+<td><p>Number of orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nocc</span></code>([per_kpoint])</p></td>
+<td><p>Number of occupied orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">interpolate</span></code>(mf, nmom_max)</p></td>
+<td><p>Interpolate the object to a new k-point grid, represented by a new mean-field object.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.evgw.evKGW.remove_unphysical_poles" title="momentGW.pbc.evgw.evKGW.remove_unphysical_poles"><code class="xref py py-obj docutils literal notranslate"><span class="pre">remove_unphysical_poles</span></code></a>(gf)</p></td>
+<td><p>Remove unphysical poles from the Green's function to stabilise iterations, according to the threshold <cite>self.weight_tol</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.evgw.evKGW.check_convergence">
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.evgw.evKGW.check_convergence" title="Link to this definition">¶</a></dt>
+<dd><p>Check for convergence, and print a summary of changes.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies at each k-point.</p>
+</dd>
+<dt><strong>mo_energy_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies from the previous iteration at
+each k-point.</p>
+</dd>
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy at each k-point.</p>
+</dd>
+<dt><strong>th_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy from the previous
+iteration at each k-point.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy at each k-point.</p>
+</dd>
+<dt><strong>tp_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy from the previous
+iteration at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.evgw.evKGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.evgw.evKGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.evgw.evKGW.remove_unphysical_poles">
+<span class="sig-name descname"><span class="pre">remove_unphysical_poles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.evgw.evKGW.remove_unphysical_poles" title="Link to this definition">¶</a></dt>
+<dd><p>Remove unphysical poles from the Green’s function to stabilise
+iterations, according to the threshold <cite>self.weight_tol</cite>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf_out</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function at each k-point, with potentially fewer
+poles.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
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+            
+  <section id="module-momentGW.pbc.fock">
+<span id="momentgw-pbc-fock-module"></span><h1>momentGW.pbc.fock module<a class="headerlink" href="#module-momentGW.pbc.fock" title="Link to this heading">¶</a></h1>
+<p>Fock matrix and static self-energy parts with periodic boundary
+conditions.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.fock.</span></span><span class="sig-name descname"><span class="pre">FockLoop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.fock.html#momentGW.fock.FockLoop" title="momentGW.fock.FockLoop"><code class="xref py py-class docutils literal notranslate"><span class="pre">FockLoop</span></code></a></p>
+<p>Self-consistent loop for the density matrix via the Hartree–Fock
+self-consistent field for spin-restricted periodic systems.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseKGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Initial Green’s function object at each k-point. If <cite>None</cite>, use
+<cite>gw.init_gf()</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Initial self-energy object at each k-point. If passed, use as
+dynamic part of the self-energy. If <cite>None</cite>, self-energy is
+assumed to be static and fully defined by the Fock matrix.
+Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>fock_diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>DIIS space size for the Fock matrix. Default value is <cite>10</cite>.</p>
+</dd>
+<dt><strong>fock_diis_min_space</strong><span class="classifier">int, optional</span></dt><dd><p>Minimum DIIS space size for the Fock matrix. Default value is
+<cite>1</cite>.</p>
+</dd>
+<dt><strong>conv_tol_nelec</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence tolerance for the number of electrons. Default
+value is <cite>1e-6</cite>.</p>
+</dd>
+<dt><strong>conv_tol_rdm1</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence tolerance for the density matrix. Default value is
+<cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>max_cycle_inner</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of inner iterations. Default value is <cite>100</cite>.</p>
+</dd>
+<dt><strong>max_cycle_outer</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of outer iterations. Default value is <cite>20</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">h1e</span></code></dt><dd><p>Get the core Hamiltonian.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.fock.FockLoop.kpts" title="momentGW.pbc.fock.FockLoop.kpts"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></a></dt><dd><p>Get the k-points object.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the MO coefficients.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.fock.FockLoop.naux" title="momentGW.pbc.fock.FockLoop.naux"><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></a></dt><dd><p>Get the number of auxiliary states.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nelec</span></code></dt><dd><p>Get the number of electrons.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.fock.FockLoop.nqmo" title="momentGW.pbc.fock.FockLoop.nqmo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nqmo</span></code></a></dt><dd><p>Get the number of quasiparticle MOs.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.fock.FockLoop.auxiliary_shift" title="momentGW.pbc.fock.FockLoop.auxiliary_shift"><code class="xref py py-obj docutils literal notranslate"><span class="pre">auxiliary_shift</span></code></a>(fock[, se])</p></td>
+<td><p>Optimise a shift in the auxiliary energies to best satisfy the electron number.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_fock</span></code>(integrals, rdm1[, h1e])</p></td>
+<td><p>Get the Fock matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.fock.FockLoop.kernel" title="momentGW.pbc.fock.FockLoop.kernel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code></a>([integrals])</p></td>
+<td><p>Driver for the Fock loop.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.fock.FockLoop.search_chempot" title="momentGW.pbc.fock.FockLoop.search_chempot"><code class="xref py py-obj docutils literal notranslate"><span class="pre">search_chempot</span></code></a>([gf])</p></td>
+<td><p>Search for a chemical potential for a given Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.fock.FockLoop.solve_dyson" title="momentGW.pbc.fock.FockLoop.solve_dyson"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code></a>(fock[, se])</p></td>
+<td><p>Solve the Dyson equation for a given Fock matrix.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop.auxiliary_shift">
+<span class="sig-name descname"><span class="pre">auxiliary_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop.auxiliary_shift" title="Link to this definition">¶</a></dt>
+<dd><p>Optimise a shift in the auxiliary energies to best satisfy the
+electron number.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Self-energy at each k-point. If <cite>None</cite>, use <cite>self.se</cite>.
+Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
+<cite>None</cite>), this method returns <cite>None</cite>.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop.kernel">
+<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Driver for the Fock loop.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">KIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>converged</strong><span class="classifier">bool</span></dt><dd><p>Whether the loop has converged.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function object at each k-point.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy object at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop.kpts">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpts</span></span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop.kpts" title="Link to this definition">¶</a></dt>
+<dd><p>Get the k-points object.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop.naux">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop.naux" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of auxiliary states.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop.nqmo">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nqmo</span></span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop.nqmo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of quasiparticle MOs.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop.search_chempot">
+<span class="sig-name descname"><span class="pre">search_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop.search_chempot" title="Link to this definition">¶</a></dt>
+<dd><p>Search for a chemical potential for a given Green’s function.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Green’s function at each k-point. If <cite>None</cite>, use <cite>self.gf</cite>.
+Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>chempot</strong><span class="classifier">float</span></dt><dd><p>Chemical potential.</p>
+</dd>
+<dt><strong>nerr</strong><span class="classifier">float</span></dt><dd><p>Error in the number of electrons.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop.solve_dyson">
+<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop.solve_dyson" title="Link to this definition">¶</a></dt>
+<dd><p>Solve the Dyson equation for a given Fock matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix at each k-point.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Self-energy at each k-point. If <cite>None</cite>, use <cite>self.se</cite>.
+Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function at each k-point.</p>
+</dd>
+<dt><strong>nerr</strong><span class="classifier">float</span></dt><dd><p>Error in the number of electrons.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
+<cite>None</cite>), this method simply diagonalises the Fock matrix and
+returns the Lehmann representation of the resulting zeroth-order
+Green’s function.</p>
+</dd></dl>
+
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.pbc.fock.minimize_chempot">
+<span class="sig-prename descclassname"><span class="pre">momentGW.pbc.fock.</span></span><span class="sig-name descname"><span class="pre">minimize_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxiter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">200</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.minimize_chempot" title="Link to this definition">¶</a></dt>
+<dd><p>Optimise the shift in auxiliary energies to satisfy the electron
+number, ensuring that the same shift is applied at all k-points.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy object at each k-point.</p>
+</dd>
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix at each k-point.</p>
+</dd>
+<dt><strong>nelec</strong><span class="classifier">int</span></dt><dd><p>Number of electrons.</p>
+</dd>
+<dt><strong>occupancy</strong><span class="classifier">int, optional</span></dt><dd><p>Number of electrons per state. Default value is <cite>2</cite>.</p>
+</dd>
+<dt><strong>x0</strong><span class="classifier">float, optional</span></dt><dd><p>Initial guess value. Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>tol</strong><span class="classifier">float, optional</span></dt><dd><p>Threshold in the number of electrons. Default value is <cite>1e-6</cite>.</p>
+</dd>
+<dt><strong>maxiter</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>200</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy object at each k-point.</p>
+</dd>
+<dt><strong>opt</strong><span class="classifier">scipy.optimize.OptimizeResult</span></dt><dd><p>Result of the optimisation.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.pbc.fock.search_chempot">
+<span class="sig-prename descclassname"><span class="pre">momentGW.pbc.fock.</span></span><span class="sig-name descname"><span class="pre">search_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">w</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nphys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.search_chempot" title="Link to this definition">¶</a></dt>
+<dd><p>Search for a chemical potential, first trying with k-point
+restraints and if that doesn’t succeed then without.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>w</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Eigenvalues at each k-point.</p>
+</dd>
+<dt><strong>v</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Eigenvectors at each k-point.</p>
+</dd>
+<dt><strong>nphys</strong><span class="classifier">int</span></dt><dd><p>Number of physical states.</p>
+</dd>
+<dt><strong>nelec</strong><span class="classifier">int</span></dt><dd><p>Number of electrons.</p>
+</dd>
+<dt><strong>occupancy</strong><span class="classifier">int, optional</span></dt><dd><p>Number of electrons per state. Default value is <cite>2</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>chempot</strong><span class="classifier">float</span></dt><dd><p>Chemical potential.</p>
+</dd>
+<dt><strong>error</strong><span class="classifier">float</span></dt><dd><p>Error in the number of electrons.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.pbc.fock.search_chempot_constrained">
+<span class="sig-prename descclassname"><span class="pre">momentGW.pbc.fock.</span></span><span class="sig-name descname"><span class="pre">search_chempot_constrained</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">w</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nphys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.search_chempot_constrained" title="Link to this definition">¶</a></dt>
+<dd><p>Search for a chemical potential, constraining the k-point
+dependent occupancy to ensure no crossover of states. If this
+is not possible, a ValueError will be raised.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>w</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Eigenvalues at each k-point.</p>
+</dd>
+<dt><strong>v</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Eigenvectors at each k-point.</p>
+</dd>
+<dt><strong>nphys</strong><span class="classifier">int</span></dt><dd><p>Number of physical states.</p>
+</dd>
+<dt><strong>nelec</strong><span class="classifier">int</span></dt><dd><p>Number of electrons.</p>
+</dd>
+<dt><strong>occupancy</strong><span class="classifier">int, optional</span></dt><dd><p>Number of electrons per state. Default value is <cite>2</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>chempot</strong><span class="classifier">float</span></dt><dd><p>Chemical potential.</p>
+</dd>
+<dt><strong>error</strong><span class="classifier">float</span></dt><dd><p>Error in the number of electrons.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.pbc.fock.search_chempot_unconstrained">
+<span class="sig-prename descclassname"><span class="pre">momentGW.pbc.fock.</span></span><span class="sig-name descname"><span class="pre">search_chempot_unconstrained</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">w</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nphys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.search_chempot_unconstrained" title="Link to this definition">¶</a></dt>
+<dd><p>Search for a chemical potential, without constraining the
+k-point dependent occupancy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>w</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Eigenvalues at each k-point.</p>
+</dd>
+<dt><strong>v</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Eigenvectors at each k-point.</p>
+</dd>
+<dt><strong>nphys</strong><span class="classifier">int</span></dt><dd><p>Number of physical states.</p>
+</dd>
+<dt><strong>nelec</strong><span class="classifier">int</span></dt><dd><p>Number of electrons.</p>
+</dd>
+<dt><strong>occupancy</strong><span class="classifier">int, optional</span></dt><dd><p>Number of electrons per state. Default value is <cite>2</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>chempot</strong><span class="classifier">float</span></dt><dd><p>Chemical potential.</p>
+</dd>
+<dt><strong>error</strong><span class="classifier">float</span></dt><dd><p>Error in the number of electrons.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</section>
+
+
+          </div>
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+  <section id="module-momentGW.pbc.fsgw">
+<span id="momentgw-pbc-fsgw-module"></span><h1>momentGW.pbc.fsgw module<a class="headerlink" href="#module-momentGW.pbc.fsgw" title="Link to this heading">¶</a></h1>
+<p>Spin-restricted Fock matrix self-consistent GW via self-energy moment
+constraints for periodic systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.fsgw.fsKGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.fsgw.</span></span><span class="sig-name descname"><span class="pre">fsKGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fsgw.fsKGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a>, <a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW" title="momentGW.fsgw.fsGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">fsGW</span></code></a></p>
+<p>Spin-restricted Fock matrix self-consistent GW via self-energy
+moment constraints for periodic systems.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.pbc.scf.KSCF</span></dt><dd><p>PySCF periodic mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>fc</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, apply finite size corrections. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_logical</strong><span class="classifier">callable, optional</span></dt><dd><p>Function that takes an iterable of booleans as input indicating
+whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite> have been
+satisfied, respectively, and returns a boolean indicating
+overall convergence. For example, the function <cite>all</cite> requires
+both metrics to be met, and <cite>any</cite> requires just one. Default
+value is <cite>all</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>solver</strong><span class="classifier">BaseGW, optional</span></dt><dd><p>Solver to use to obtain the self-energy. Compatible with any
+<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p>
+</dd>
+<dt><strong>solver_options</strong><span class="classifier">dict, optional</span></dt><dd><p>Keyword arguments to pass to the solver. Default value is an
+empty <cite>dict</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">cell</span></code></dt><dd><p>Get the unit cell.</p>
+</dd>
+<dt><strong>compression</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Alias for <cite>self.cell</cite>.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.fsgw.fsKGW.name" title="momentGW.pbc.fsgw.fsKGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.fsgw.fsKGW.check_convergence" title="momentGW.pbc.fsgw.fsKGW.check_convergence"><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code></a>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nmo</span></code>([per_kpoint])</p></td>
+<td><p>Number of orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nocc</span></code>([per_kpoint])</p></td>
+<td><p>Number of occupied orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">interpolate</span></code>(mf, nmom_max)</p></td>
+<td><p>Interpolate the object to a new k-point grid, represented by a new mean-field object.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.fsgw.fsKGW.project_basis" title="momentGW.pbc.fsgw.fsKGW.project_basis"><code class="xref py py-obj docutils literal notranslate"><span class="pre">project_basis</span></code></a>(matrix, ovlp, mo1, mo2)</p></td>
+<td><p>Project a matrix from one basis to another.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.fsgw.fsKGW.self_energy_to_moments" title="momentGW.pbc.fsgw.fsKGW.self_energy_to_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">self_energy_to_moments</span></code></a>(se, nmom_max)</p></td>
+<td><p>Return the hole and particle moments for a self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.fsgw.fsKGW.solver" title="momentGW.pbc.fsgw.fsKGW.solver"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solver</span></code></a></p></td>
+<td><p>alias of <a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a></p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.fsgw.fsKGW.check_convergence">
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fsgw.fsKGW.check_convergence" title="Link to this definition">¶</a></dt>
+<dd><p>Check for convergence, and print a summary of changes.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies at each k-point.</p>
+</dd>
+<dt><strong>mo_energy_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies from the previous iteration at
+each k-point.</p>
+</dd>
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy at each k-point.</p>
+</dd>
+<dt><strong>th_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy from the previous
+iteration at each k-point.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy at each k-point.</p>
+</dd>
+<dt><strong>tp_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy from the previous
+iteration at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.fsgw.fsKGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.fsgw.fsKGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.fsgw.fsKGW.project_basis">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fsgw.fsKGW.project_basis" title="Link to this definition">¶</a></dt>
+<dd><p>Project a matrix from one basis to another.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>matrix</strong><span class="classifier">numpy.ndarray or tuple of dyson.Lehmann</span></dt><dd><p>Matrix to project at each k-point. Can also be a tuple of
+<cite>dyson.Lehmann</cite> objects, in which case the <cite>couplings</cite>
+attributes are projected.</p>
+</dd>
+<dt><strong>ovlp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Overlap matrix in the shared (AO) basis at each k-point.</p>
+</dd>
+<dt><strong>mo1</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First basis, rotates from the shared (AO) basis into the
+basis of <cite>matrix</cite> at each k-point.</p>
+</dd>
+<dt><strong>mo2</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Second basis, rotates from the shared (AO) basis into the
+desired basis of the output at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>proj</strong><span class="classifier">numpy.ndarray or tuple of dyson.Lehmann</span></dt><dd><p>Matrix projected into the desired basis at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.fsgw.fsKGW.self_energy_to_moments">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fsgw.fsKGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Return the hole and particle moments for a self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy to compute the moments of at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Hole moments at each k-point.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Particle moments at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
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+<dt class="sig sig-object py" id="momentGW.pbc.fsgw.fsKGW.solver">
+<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.pbc.fsgw.fsKGW.solver" title="Link to this definition">¶</a></dt>
+<dd><p>alias of <a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a></p>
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+  <section id="module-momentGW.pbc.gw">
+<span id="momentgw-pbc-gw-module"></span><h1>momentGW.pbc.gw module<a class="headerlink" href="#module-momentGW.pbc.gw" title="Link to this heading">¶</a></h1>
+<p>Spin-restricted one-shot GW via self-energy moment constraints for
+periodic systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.gw.</span></span><span class="sig-name descname"><span class="pre">KGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW" title="momentGW.pbc.base.BaseKGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseKGW</span></code></a>, <a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p>
+<p>Spin-restricted one-shot GW via self-energy moment constraints for
+periodic systems.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.pbc.scf.KSCF</span></dt><dd><p>PySCF periodic mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.pbc.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>fc</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, apply finite size corrections. Default value is
+<cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">cell</span></code></dt><dd><p>Get the unit cell.</p>
+</dd>
+<dt><strong>compression</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Alias for <cite>self.cell</cite>.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.gw.KGW.name" title="momentGW.pbc.gw.KGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.gw.KGW.ao2mo" title="momentGW.pbc.gw.KGW.ao2mo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code></a>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.gw.KGW.build_se_moments" title="momentGW.pbc.gw.KGW.build_se_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code></a>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.gw.KGW.build_se_static" title="momentGW.pbc.gw.KGW.build_se_static"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code></a>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.gw.KGW.energy_gm" title="momentGW.pbc.gw.KGW.energy_gm"><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code></a>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.gw.KGW.energy_hf" title="momentGW.pbc.gw.KGW.energy_hf"><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code></a>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nmo</span></code>([per_kpoint])</p></td>
+<td><p>Number of orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nocc</span></code>([per_kpoint])</p></td>
+<td><p>Number of occupied orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.gw.KGW.init_gf" title="momentGW.pbc.gw.KGW.init_gf"><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code></a>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.gw.KGW.interpolate" title="momentGW.pbc.gw.KGW.interpolate"><code class="xref py py-obj docutils literal notranslate"><span class="pre">interpolate</span></code></a>(mf, nmom_max)</p></td>
+<td><p>Interpolate the object to a new k-point grid, represented by a new mean-field object.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.gw.KGW.kernel" title="momentGW.pbc.gw.KGW.kernel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code></a>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.gw.KGW.make_rdm1" title="momentGW.pbc.gw.KGW.make_rdm1"><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code></a>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.gw.KGW.solve_dyson" title="momentGW.pbc.gw.KGW.solve_dyson"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code></a>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.ao2mo">
+<span class="sig-name descname"><span class="pre">ao2mo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.ao2mo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the integrals object.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>transform</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to transform the integrals object.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">KIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<div class="admonition seealso">
+<p class="admonition-title">See also</p>
+<dl class="simple">
+<dt><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals" title="momentGW.pbc.ints.KIntegrals"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.pbc.ints.KIntegrals</span></code></a></dt><dd></dd>
+<dt><a class="reference internal" href="momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals" title="momentGW.pbc.thc.KIntegrals"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.pbc.thc.KIntegrals</span></code></a></dt><dd></dd>
+</dl>
+</div>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.build_se_moments">
+<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.build_se_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">KIntegrals</span></dt><dd><p>Density-fitted integrals.</p>
+</dd>
+<dt><strong>See functions in `momentGW.rpa` for `kwargs` options.</strong></dt><dd></dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se_moments_hole</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the hole self-energy at each k-point. If
+<cite>self.diagonal_se</cite>, non-diagonal elements are set to zero.</p>
+</dd>
+<dt><strong>se_moments_part</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the particle self-energy at each k-point. If
+<cite>self.diagonal_se</cite>, non-diagonal elements are set to zero.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.build_se_static">
+<span class="sig-name descname"><span class="pre">build_se_static</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.build_se_static" title="Link to this definition">¶</a></dt>
+<dd><p>Build the static part of the self-energy, including the Fock
+matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">KIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se_static</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Static part of the self-energy at each k-point. If
+<cite>self.diagonal_se</cite>, non-diagonal elements are set to zero.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.energy_gm">
+<span class="sig-name descname"><span class="pre">energy_gm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">g0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.energy_gm" title="Link to this definition">¶</a></dt>
+<dd><p>Calculate the two-body (Galitskii–Migdal) energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of tuple of dyson.Lehmann, optional</span></dt><dd><p>Green’s function at each k-point for each spin channel. If
+<cite>None</cite>, use <cite>self.gf</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of tuple of dyson.Lehmann, optional</span></dt><dd><p>Self-energy at each k-point for each spin channel. If
+<cite>None</cite>, use <cite>self.se</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>g0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use the mean-field Green’s function. Default
+value is <cite>True</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>e_2b</strong><span class="classifier">float</span></dt><dd><p>Two-body energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.energy_hf">
+<span class="sig-name descname"><span class="pre">energy_hf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.energy_hf" title="Link to this definition">¶</a></dt>
+<dd><p>Calculate the one-body (Hartree–Fock) energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Green’s function at each k-point. If <cite>None</cite>, use either
+<cite>self.gf</cite>, or the mean-field Green’s function. Default
+value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">KIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>e_1b</strong><span class="classifier">float</span></dt><dd><p>One-body energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.init_gf">
+<span class="sig-name descname"><span class="pre">init_gf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.init_gf" title="Link to this definition">¶</a></dt>
+<dd><p>Initialise the mean-field Green’s function.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Molecular orbital energies at each k-point. Default value is
+<cite>self.mo_energy</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Mean-field Green’s function at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.interpolate">
+<span class="sig-name descname"><span class="pre">interpolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.interpolate" title="Link to this definition">¶</a></dt>
+<dd><p>Interpolate the object to a new k-point grid, represented by a
+new mean-field object.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.pbc.scf.KSCF</span></dt><dd><p>Mean-field object on new k-point mesh.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>other</strong><span class="classifier">__class__</span></dt><dd><p>Interpolated object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.kernel">
+<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Driver for the method.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>moments</strong><span class="classifier">tuple of numpy.ndarray, optional</span></dt><dd><p>Tuple of (hole, particle) moments at each k-point, if passed
+then they will be used instead of calculating them. Default
+value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">KIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>converged</strong><span class="classifier">bool</span></dt><dd><p>Whether the solver converged. For single-shot calculations,
+this is always <cite>True</cite>.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function object at each k-point.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy object at each k-point.</p>
+</dd>
+<dt><strong>qp_energy</strong><span class="classifier">NoneType</span></dt><dd><p>Quasiparticle energies. For most GW methods, this is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.make_rdm1">
+<span class="sig-name descname"><span class="pre">make_rdm1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.make_rdm1" title="Link to this definition">¶</a></dt>
+<dd><p>Get the first-order reduced density matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Green’s function at each k-point. If <cite>None</cite>, use either
+<cite>self.gf</cite>, or the mean-field Green’s function. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>rdm1</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First-order reduced density matrix at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.gw.KGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.solve_dyson">
+<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_moments_hole</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_moments_part</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_static</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.solve_dyson" title="Link to this definition">¶</a></dt>
+<dd><p>Solve the Dyson equation due to a self-energy resulting
+from a list of hole and particle moments, along with a static
+contribution.</p>
+<p>Also finds a chemical potential best satisfying the physical
+number of electrons. If <cite>self.optimise_chempot</cite>, this will
+shift the self-energy poles relative to the Green’s function,
+which is a partial self-consistency that better conserves the
+particle number.</p>
+<p>If <cite>self.fock_loop</cite>, this function will also require that the
+outputted Green’s function is self-consistent with respect to
+the corresponding density and Fock matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>se_moments_hole</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the hole self-energy at each k-point.</p>
+</dd>
+<dt><strong>se_moments_part</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the particle self-energy at each k-point.</p>
+</dd>
+<dt><strong>se_static</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Static part of the self-energy at each k-point.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">KIntegrals, optional</span></dt><dd><p>Density-fitted integrals. Required if <cite>self.fock_loop</cite>
+is <cite>True</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function at each k-point.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<div class="admonition seealso">
+<p class="admonition-title">See also</p>
+<dl class="simple">
+<dt><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop" title="momentGW.pbc.fock.FockLoop"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.pbc.fock.FockLoop</span></code></a></dt><dd></dd>
+</dl>
+</div>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
+      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
+        <div class="sphinxsidebarwrapper">
+<h1 class="logo"><a href="../index.html">momentGW</a></h1>
+
+
+
+
+
+
+
+
+<h3>Navigation</h3>
+
+<div class="relations">
+<h3>Related Topics</h3>
+<ul>
+  <li><a href="../index.html">Documentation overview</a><ul>
+  </ul></li>
+</ul>
+</div>
+<div id="searchbox" style="display: none" role="search">
+  <h3 id="searchlabel">Quick search</h3>
+    <div class="searchformwrapper">
+    <form class="search" action="../search.html" method="get">
+      <input type="text" name="q" aria-labelledby="searchlabel" autocomplete="off" autocorrect="off" autocapitalize="off" spellcheck="false"/>
+      <input type="submit" value="Go" />
+    </form>
+    </div>
+</div>
+<script>document.getElementById('searchbox').style.display = "block"</script>
+
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+
+        </div>
+      </div>
+      <div class="clearer"></div>
+    </div>
+    <div class="footer">
+      &#169;2024, Oliver J. Backhouse.
+      
+      |
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+      &amp; <a href="https://alabaster.readthedocs.io">Alabaster 0.7.16</a>
+      
+      |
+      <a href="../_sources/api/momentGW.pbc.gw.rst.txt"
+          rel="nofollow">Page source</a>
+    </div>
+
+    
+
+    
+  </body>
+</html>
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diff --git a/api/momentGW.pbc.html b/api/momentGW.pbc.html
index 13a1faeb..c05b8da5 100644
--- a/api/momentGW.pbc.html
+++ b/api/momentGW.pbc.html
@@ -11,7 +11,6 @@
     <script src="../_static/documentation_options.js?v=5929fcd5"></script>
     <script src="../_static/doctools.js?v=888ff710"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
-    <script async="async" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
     <link rel="index" title="Index" href="../genindex.html" />
     <link rel="search" title="Search" href="../search.html" />
    
@@ -38,2358 +37,240 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <div class="toctree-wrapper compound">
 <ul>
 <li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.uhf.html">momentGW.pbc.uhf package</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.html#submodules">Submodules</a></li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.base">momentGW.pbc.uhf.base module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.base.BaseKUGW"><code class="docutils literal notranslate"><span class="pre">BaseKUGW</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.html#submodules">Submodules</a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.base.html">momentGW.pbc.uhf.base module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.base.html#momentGW.pbc.uhf.base.BaseKUGW"><code class="docutils literal notranslate"><span class="pre">BaseKUGW</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.evgw">momentGW.pbc.uhf.evgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.evgw.evKUGW"><code class="docutils literal notranslate"><span class="pre">evKUGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.evgw.evKUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">evKUGW.check_convergence()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.evgw.evKUGW.name"><code class="docutils literal notranslate"><span class="pre">evKUGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.evgw.evKUGW.remove_unphysical_poles"><code class="docutils literal notranslate"><span class="pre">evKUGW.remove_unphysical_poles()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.evgw.html">momentGW.pbc.uhf.evgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.evgw.html#momentGW.pbc.uhf.evgw.evKUGW"><code class="docutils literal notranslate"><span class="pre">evKUGW</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.fock.html">momentGW.pbc.uhf.fock module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop"><code class="docutils literal notranslate"><span class="pre">FockLoop</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.fock">momentGW.pbc.uhf.fock module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop"><code class="docutils literal notranslate"><span class="pre">FockLoop</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop.auxiliary_shift"><code class="docutils literal notranslate"><span class="pre">FockLoop.auxiliary_shift()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop.kernel"><code class="docutils literal notranslate"><span class="pre">FockLoop.kernel()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop.naux"><code class="docutils literal notranslate"><span class="pre">FockLoop.naux</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop.nelec"><code class="docutils literal notranslate"><span class="pre">FockLoop.nelec</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop.nqmo"><code class="docutils literal notranslate"><span class="pre">FockLoop.nqmo</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop.search_chempot"><code class="docutils literal notranslate"><span class="pre">FockLoop.search_chempot()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop.solve_dyson"><code class="docutils literal notranslate"><span class="pre">FockLoop.solve_dyson()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.fsgw.html">momentGW.pbc.uhf.fsgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.fsgw.html#momentGW.pbc.uhf.fsgw.fsKUGW"><code class="docutils literal notranslate"><span class="pre">fsKUGW</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.gw.html">momentGW.pbc.uhf.gw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW"><code class="docutils literal notranslate"><span class="pre">KUGW</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.fsgw">momentGW.pbc.uhf.fsgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.fsgw.fsKUGW"><code class="docutils literal notranslate"><span class="pre">fsKUGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.fsgw.fsKUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">fsKUGW.check_convergence()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.fsgw.fsKUGW.name"><code class="docutils literal notranslate"><span class="pre">fsKUGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.fsgw.fsKUGW.project_basis"><code class="docutils literal notranslate"><span class="pre">fsKUGW.project_basis()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.fsgw.fsKUGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">fsKUGW.self_energy_to_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.fsgw.fsKUGW.solver"><code class="docutils literal notranslate"><span class="pre">fsKUGW.solver</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.ints.html">momentGW.pbc.uhf.ints module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals"><code class="docutils literal notranslate"><span class="pre">KUIntegrals</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.qsgw.html">momentGW.pbc.uhf.qsgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.qsgw.html#momentGW.pbc.uhf.qsgw.qsKUGW"><code class="docutils literal notranslate"><span class="pre">qsKUGW</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.gw">momentGW.pbc.uhf.gw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW"><code class="docutils literal notranslate"><span class="pre">KUGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.ao2mo"><code class="docutils literal notranslate"><span class="pre">KUGW.ao2mo()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.build_se_moments"><code class="docutils literal notranslate"><span class="pre">KUGW.build_se_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.build_se_static"><code class="docutils literal notranslate"><span class="pre">KUGW.build_se_static()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.energy_gm"><code class="docutils literal notranslate"><span class="pre">KUGW.energy_gm()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.energy_hf"><code class="docutils literal notranslate"><span class="pre">KUGW.energy_hf()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.init_gf"><code class="docutils literal notranslate"><span class="pre">KUGW.init_gf()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.interpolate"><code class="docutils literal notranslate"><span class="pre">KUGW.interpolate()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.kernel"><code class="docutils literal notranslate"><span class="pre">KUGW.kernel()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.make_rdm1"><code class="docutils literal notranslate"><span class="pre">KUGW.make_rdm1()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.name"><code class="docutils literal notranslate"><span class="pre">KUGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.solve_dyson"><code class="docutils literal notranslate"><span class="pre">KUGW.solve_dyson()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.scgw.html">momentGW.pbc.uhf.scgw module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.scgw.html#momentGW.pbc.uhf.scgw.scKUGW"><code class="docutils literal notranslate"><span class="pre">scKUGW</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.tda.html">momentGW.pbc.uhf.tda module</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.tda.html#momentGW.pbc.uhf.tda.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.ints">momentGW.pbc.uhf.ints module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals"><code class="docutils literal notranslate"><span class="pre">KUIntegrals</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals.get_compression_metric"><code class="docutils literal notranslate"><span class="pre">KUIntegrals.get_compression_metric()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals.get_fock"><code class="docutils literal notranslate"><span class="pre">KUIntegrals.get_fock()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals.get_j"><code class="docutils literal notranslate"><span class="pre">KUIntegrals.get_j()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals.get_jk"><code class="docutils literal notranslate"><span class="pre">KUIntegrals.get_jk()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals.get_k"><code class="docutils literal notranslate"><span class="pre">KUIntegrals.get_k()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals.get_veff"><code class="docutils literal notranslate"><span class="pre">KUIntegrals.get_veff()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals.update_coeffs"><code class="docutils literal notranslate"><span class="pre">KUIntegrals.update_coeffs()</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf">Module contents</a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.qsgw">momentGW.pbc.uhf.qsgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.qsgw.qsKUGW"><code class="docutils literal notranslate"><span class="pre">qsKUGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.qsgw.qsKUGW.build_static_potential"><code class="docutils literal notranslate"><span class="pre">qsKUGW.build_static_potential()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.qsgw.qsKUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">qsKUGW.check_convergence()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.qsgw.qsKUGW.name"><code class="docutils literal notranslate"><span class="pre">qsKUGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.qsgw.qsKUGW.project_basis"><code class="docutils literal notranslate"><span class="pre">qsKUGW.project_basis()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.qsgw.qsKUGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">qsKUGW.self_energy_to_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.qsgw.qsKUGW.solver"><code class="docutils literal notranslate"><span class="pre">qsKUGW.solver</span></code></a></li>
 </ul>
-</li>
+</div>
+</section>
+<section id="submodules">
+<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading">¶</a></h2>
+<div class="toctree-wrapper compound">
+<ul>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.base.html">momentGW.pbc.base module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW"><code class="docutils literal notranslate"><span class="pre">BaseKGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.cell"><code class="docutils literal notranslate"><span class="pre">BaseKGW.cell</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.compression"><code class="docutils literal notranslate"><span class="pre">BaseKGW.compression</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.fc"><code class="docutils literal notranslate"><span class="pre">BaseKGW.fc</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.get_nmo"><code class="docutils literal notranslate"><span class="pre">BaseKGW.get_nmo()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.get_nocc"><code class="docutils literal notranslate"><span class="pre">BaseKGW.get_nocc()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.kpts"><code class="docutils literal notranslate"><span class="pre">BaseKGW.kpts</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.mol"><code class="docutils literal notranslate"><span class="pre">BaseKGW.mol</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.nkpts"><code class="docutils literal notranslate"><span class="pre">BaseKGW.nkpts</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.nmo"><code class="docutils literal notranslate"><span class="pre">BaseKGW.nmo</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.scgw">momentGW.pbc.uhf.scgw module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.scgw.scKUGW"><code class="docutils literal notranslate"><span class="pre">scKUGW</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.scgw.scKUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">scKUGW.check_convergence()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.scgw.scKUGW.name"><code class="docutils literal notranslate"><span class="pre">scKUGW.name</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.scgw.scKUGW.remove_unphysical_poles"><code class="docutils literal notranslate"><span class="pre">scKUGW.remove_unphysical_poles()</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.evgw.html">momentGW.pbc.evgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.evgw.html#momentGW.pbc.evgw.evKGW"><code class="docutils literal notranslate"><span class="pre">evKGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.evgw.html#momentGW.pbc.evgw.evKGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">evKGW.check_convergence()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.evgw.html#momentGW.pbc.evgw.evKGW.name"><code class="docutils literal notranslate"><span class="pre">evKGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.evgw.html#momentGW.pbc.evgw.evKGW.remove_unphysical_poles"><code class="docutils literal notranslate"><span class="pre">evKGW.remove_unphysical_poles()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.tda">momentGW.pbc.uhf.tda module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.tda.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.tda.dTDA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.tda.dTDA.build_se_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_se_moments()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.tda.dTDA.convolve"><code class="docutils literal notranslate"><span class="pre">dTDA.convolve()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.tda.dTDA.kernel"><code class="docutils literal notranslate"><span class="pre">dTDA.kernel()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="momentGW.pbc.uhf.html#momentGW.pbc.uhf.tda.dTDA.nov"><code class="docutils literal notranslate"><span class="pre">dTDA.nov</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.fock.html">momentGW.pbc.fock module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop"><code class="docutils literal notranslate"><span class="pre">FockLoop</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop.auxiliary_shift"><code class="docutils literal notranslate"><span class="pre">FockLoop.auxiliary_shift()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop.kernel"><code class="docutils literal notranslate"><span class="pre">FockLoop.kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop.kpts"><code class="docutils literal notranslate"><span class="pre">FockLoop.kpts</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop.naux"><code class="docutils literal notranslate"><span class="pre">FockLoop.naux</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop.nqmo"><code class="docutils literal notranslate"><span class="pre">FockLoop.nqmo</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop.search_chempot"><code class="docutils literal notranslate"><span class="pre">FockLoop.search_chempot()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop.solve_dyson"><code class="docutils literal notranslate"><span class="pre">FockLoop.solve_dyson()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.html#module-momentGW.pbc.uhf">Module contents</a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.minimize_chempot"><code class="docutils literal notranslate"><span class="pre">minimize_chempot()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.search_chempot"><code class="docutils literal notranslate"><span class="pre">search_chempot()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.search_chempot_constrained"><code class="docutils literal notranslate"><span class="pre">search_chempot_constrained()</span></code></a></li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.search_chempot_unconstrained"><code class="docutils literal notranslate"><span class="pre">search_chempot_unconstrained()</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.fsgw.html">momentGW.pbc.fsgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.fsgw.html#momentGW.pbc.fsgw.fsKGW"><code class="docutils literal notranslate"><span class="pre">fsKGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.fsgw.html#momentGW.pbc.fsgw.fsKGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">fsKGW.check_convergence()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.fsgw.html#momentGW.pbc.fsgw.fsKGW.name"><code class="docutils literal notranslate"><span class="pre">fsKGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.fsgw.html#momentGW.pbc.fsgw.fsKGW.project_basis"><code class="docutils literal notranslate"><span class="pre">fsKGW.project_basis()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.fsgw.html#momentGW.pbc.fsgw.fsKGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">fsKGW.self_energy_to_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.fsgw.html#momentGW.pbc.fsgw.fsKGW.solver"><code class="docutils literal notranslate"><span class="pre">fsKGW.solver</span></code></a></li>
 </ul>
-</div>
-</section>
-<section id="submodules">
-<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading">¶</a></h2>
-</section>
-<section id="module-momentGW.pbc.base">
-<span id="momentgw-pbc-base-module"></span><h2>momentGW.pbc.base module<a class="headerlink" href="#module-momentGW.pbc.base" title="Link to this heading">¶</a></h2>
-<p>Base class for moment-constrained GW solvers with periodic boundary
-conditions.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.base.</span></span><span class="sig-name descname"><span class="pre">BaseKGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="momentGW.html#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseGW</span></code></a></p>
-<p>Base class for moment-constrained GW solvers for periodic systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.pbc.scf.KSCF</em>) – PySCF periodic mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.pbc.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>fc</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, apply finite size corrections. Default value is
-<cite>False</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.cell">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cell</span></span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.cell" title="Link to this definition">¶</a></dt>
-<dd><p>Get the unit cell.</p>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.compression">
-<span class="sig-name descname"><span class="pre">compression</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.compression" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.fc">
-<span class="sig-name descname"><span class="pre">fc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.fc" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.get_nmo">
-<span class="sig-name descname"><span class="pre">get_nmo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">per_kpoint</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.get_nmo" title="Link to this definition">¶</a></dt>
-<dd><p>Number of orbitals for k-point calculations.</p>
-<p>Number of orbitals for use in a calculation with k-points, taking into account
-frozen orbitals.</p>
-<div class="admonition note">
-<p class="admonition-title">Note</p>
-<p>If <cite>per_kpoint</cite> is False, then the number of orbitals here is equal to max(nocc) + max(nvir),
-where each max is done over all k-points.  Otherwise the number of orbitals is returned
-as a list of number of orbitals at each k-point.</p>
-</div>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mp</strong> (<code class="xref py py-class docutils literal notranslate"><span class="pre">MP2</span></code>) – An instantiation of an SCF or post-Hartree-Fock object.</p></li>
-<li><p><strong>per_kpoint</strong> (<em>bool</em><em>, </em><em>optional</em>) – True returns the number of orbitals at each k-point.
-For a description of False, see Note.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><dl class="simple">
-<dt>Number of orbitals. For return type, see description of arg</dt><dd><p><cite>per_kpoint</cite>.</p>
-</dd>
-</dl>
-</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>nmo (int, list of int)</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.get_nocc">
-<span class="sig-name descname"><span class="pre">get_nocc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">per_kpoint</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.get_nocc" title="Link to this definition">¶</a></dt>
-<dd><p>Number of occupied orbitals for k-point calculations.</p>
-<p>Number of occupied orbitals for use in a calculation with k-points, taking into
-account frozen orbitals.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mp</strong> (<code class="xref py py-class docutils literal notranslate"><span class="pre">MP2</span></code>) – An instantiation of an SCF or post-Hartree-Fock object.</p></li>
-<li><p><strong>per_kpoint</strong> (<em>bool</em><em>, </em><em>optional</em>) – True returns the number of occupied
-orbitals at each k-point.  False gives the max of this list.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><dl class="simple">
-<dt>Number of occupied orbitals. For return type, see description of arg</dt><dd><p><cite>per_kpoint</cite>.</p>
-</dd>
-</dl>
-</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>nocc (int, list of int)</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.kpts">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpts</span></span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.kpts" title="Link to this definition">¶</a></dt>
-<dd><p>Get the k-points.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.mol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mol</span></span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.mol" title="Link to this definition">¶</a></dt>
-<dd><p>Alias for <cite>self.cell</cite>.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.nkpts">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nkpts</span></span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.nkpts" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of k-points.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.base.BaseKGW.nmo">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo</span></span><a class="headerlink" href="#momentGW.pbc.base.BaseKGW.nmo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of molecular orbitals.</p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.evgw">
-<span id="momentgw-pbc-evgw-module"></span><h2>momentGW.pbc.evgw module<a class="headerlink" href="#module-momentGW.pbc.evgw" title="Link to this heading">¶</a></h2>
-<p>Spin-restricted eigenvalue self-consistent GW via self-energy moment
-constraints for periodic systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.evgw.evKGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.evgw.</span></span><span class="sig-name descname"><span class="pre">evKGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.evgw.evKGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a>, <a class="reference internal" href="momentGW.html#momentGW.evgw.evGW" title="momentGW.evgw.evGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">evGW</span></code></a></p>
-<p>Spin-restricted eigenvalue self-consistent GW via self-energy moment
-constraints for periodic systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.pbc.scf.KSCF</em>) – PySCF periodic mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>fc</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, apply finite size corrections. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>g0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>w0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the screened Coulomb interaction. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_logical</strong> (<em>callable</em><em>, </em><em>optional</em>) – Function that takes an iterable of booleans as input indicating
-whether the individual <cite>conv_tol</cite> and <cite>conv_tol_moms</cite> have been
-satisfied, respectively, and returns a boolean indicating
-overall convergence. For example, the function <cite>all</cite> requires
-both metrics to be met, and <cite>any</cite> requires just one. Default
-value is <cite>all</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>weight_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Threshold in physical weight of Green’s function poles, below
-which they are considered zero. Default value is <cite>1e-11</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.evgw.evKGW.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.evgw.evKGW.check_convergence" title="Link to this definition">¶</a></dt>
-<dd><p>Check for convergence, and print a summary of changes.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies at each k-point.</p></li>
-<li><p><strong>mo_energy_prev</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies from the previous iteration at
-each k-point.</p></li>
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy at each k-point.</p></li>
-<li><p><strong>th_prev</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy from the previous
-iteration at each k-point.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy at each k-point.</p></li>
-<li><p><strong>tp_prev</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy from the previous
-iteration at each k-point.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>conv</strong> – Convergence flag.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>bool</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.evgw.evKGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.evgw.evKGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.evgw.evKGW.remove_unphysical_poles">
-<span class="sig-name descname"><span class="pre">remove_unphysical_poles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.evgw.evKGW.remove_unphysical_poles" title="Link to this definition">¶</a></dt>
-<dd><p>Remove unphysical poles from the Green’s function to stabilise
-iterations, according to the threshold <cite>self.weight_tol</cite>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Green’s function at each k-point.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>gf_out</strong> – Green’s function at each k-point, with potentially fewer
-poles.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.fock">
-<span id="momentgw-pbc-fock-module"></span><h2>momentGW.pbc.fock module<a class="headerlink" href="#module-momentGW.pbc.fock" title="Link to this heading">¶</a></h2>
-<p>Fock matrix and static self-energy parts with periodic boundary
-conditions.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.fock.</span></span><span class="sig-name descname"><span class="pre">FockLoop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="momentGW.html#momentGW.fock.FockLoop" title="momentGW.fock.FockLoop"><code class="xref py py-class docutils literal notranslate"><span class="pre">FockLoop</span></code></a></p>
-<p>Self-consistent loop for the density matrix via the Hartree–Fock
-self-consistent field for spin-restricted periodic systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.pbc.base.BaseKGW" title="momentGW.pbc.base.BaseKGW"><em>BaseKGW</em></a>) – GW object.</p></li>
-<li><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Initial Green’s function object at each k-point. If <cite>None</cite>, use
-<cite>gw.init_gf()</cite>. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Initial self-energy object at each k-point. If passed, use as
-dynamic part of the self-energy. If <cite>None</cite>, self-energy is
-assumed to be static and fully defined by the Fock matrix.
-Default value is <cite>None</cite>.</p></li>
-<li><p><strong>fock_diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – DIIS space size for the Fock matrix. Default value is <cite>10</cite>.</p></li>
-<li><p><strong>fock_diis_min_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Minimum DIIS space size for the Fock matrix. Default value is
-<cite>1</cite>.</p></li>
-<li><p><strong>conv_tol_nelec</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence tolerance for the number of electrons. Default
-value is <cite>1e-6</cite>.</p></li>
-<li><p><strong>conv_tol_rdm1</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence tolerance for the density matrix. Default value is
-<cite>1e-8</cite>.</p></li>
-<li><p><strong>max_cycle_inner</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of inner iterations. Default value is <cite>100</cite>.</p></li>
-<li><p><strong>max_cycle_outer</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of outer iterations. Default value is <cite>20</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop.auxiliary_shift">
-<span class="sig-name descname"><span class="pre">auxiliary_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop.auxiliary_shift" title="Link to this definition">¶</a></dt>
-<dd><p>Optimise a shift in the auxiliary energies to best satisfy the
-electron number.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>fock</strong> (<em>numpy.ndarray</em>) – Fock matrix.</p></li>
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Self-energy at each k-point. If <cite>None</cite>, use <cite>self.se</cite>.
-Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>se</strong> – Self-energy at each k-point.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
-<cite>None</cite>), this method returns <cite>None</cite>.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop.kernel">
-<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Driver for the Fock loop.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.ints.KIntegrals" title="momentGW.pbc.ints.KIntegrals"><em>KIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>converged</strong> (<em>bool</em>) – Whether the loop has converged.</p></li>
-<li><p><strong>gf</strong> (<em>tuple of dyson.Lehmann</em>) – Green’s function object at each k-point.</p></li>
-<li><p><strong>se</strong> (<em>tuple of dyson.Lehmann</em>) – Self-energy object at each k-point.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop.kpts">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpts</span></span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop.kpts" title="Link to this definition">¶</a></dt>
-<dd><p>Get the k-points object.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop.naux">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop.naux" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of auxiliary states.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop.nqmo">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nqmo</span></span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop.nqmo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of quasiparticle MOs.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop.search_chempot">
-<span class="sig-name descname"><span class="pre">search_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop.search_chempot" title="Link to this definition">¶</a></dt>
-<dd><p>Search for a chemical potential for a given Green’s function.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function at each k-point. If <cite>None</cite>, use <cite>self.gf</cite>.
-Default value is <cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>chempot</strong> (<em>float</em>) – Chemical potential.</p></li>
-<li><p><strong>nerr</strong> (<em>float</em>) – Error in the number of electrons.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.fock.FockLoop.solve_dyson">
-<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.FockLoop.solve_dyson" title="Link to this definition">¶</a></dt>
-<dd><p>Solve the Dyson equation for a given Fock matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>fock</strong> (<em>numpy.ndarray</em>) – Fock matrix at each k-point.</p></li>
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Self-energy at each k-point. If <cite>None</cite>, use <cite>self.se</cite>.
-Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>gf</strong> (<em>tuple of dyson.Lehmann</em>) – Green’s function at each k-point.</p></li>
-<li><p><strong>nerr</strong> (<em>float</em>) – Error in the number of electrons.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
-<cite>None</cite>), this method simply diagonalises the Fock matrix and
-returns the Lehmann representation of the resulting zeroth-order
-Green’s function.</p>
-</dd></dl>
-
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.pbc.fock.minimize_chempot">
-<span class="sig-prename descclassname"><span class="pre">momentGW.pbc.fock.</span></span><span class="sig-name descname"><span class="pre">minimize_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxiter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">200</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.minimize_chempot" title="Link to this definition">¶</a></dt>
-<dd><p>Optimise the shift in auxiliary energies to satisfy the electron
-number, ensuring that the same shift is applied at all k-points.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Self-energy object at each k-point.</p></li>
-<li><p><strong>fock</strong> (<em>numpy.ndarray</em>) – Fock matrix at each k-point.</p></li>
-<li><p><strong>nelec</strong> (<em>int</em>) – Number of electrons.</p></li>
-<li><p><strong>occupancy</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of electrons per state. Default value is <cite>2</cite>.</p></li>
-<li><p><strong>x0</strong> (<em>float</em><em>, </em><em>optional</em>) – Initial guess value. Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Threshold in the number of electrons. Default value is <cite>1e-6</cite>.</p></li>
-<li><p><strong>maxiter</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>200</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>se</strong> (<em>tuple of dyson.Lehmann</em>) – Self-energy object at each k-point.</p></li>
-<li><p><strong>opt</strong> (<em>scipy.optimize.OptimizeResult</em>) – Result of the optimisation.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.pbc.fock.search_chempot">
-<span class="sig-prename descclassname"><span class="pre">momentGW.pbc.fock.</span></span><span class="sig-name descname"><span class="pre">search_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">w</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nphys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.search_chempot" title="Link to this definition">¶</a></dt>
-<dd><p>Search for a chemical potential, first trying with k-point
-restraints and if that doesn’t succeed then without.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>w</strong> (<em>numpy.ndarray</em>) – Eigenvalues at each k-point.</p></li>
-<li><p><strong>v</strong> (<em>numpy.ndarray</em>) – Eigenvectors at each k-point.</p></li>
-<li><p><strong>nphys</strong> (<em>int</em>) – Number of physical states.</p></li>
-<li><p><strong>nelec</strong> (<em>int</em>) – Number of electrons.</p></li>
-<li><p><strong>occupancy</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of electrons per state. Default value is <cite>2</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>chempot</strong> (<em>float</em>) – Chemical potential.</p></li>
-<li><p><strong>error</strong> (<em>float</em>) – Error in the number of electrons.</p></li>
+</li>
 </ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.pbc.fock.search_chempot_constrained">
-<span class="sig-prename descclassname"><span class="pre">momentGW.pbc.fock.</span></span><span class="sig-name descname"><span class="pre">search_chempot_constrained</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">w</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nphys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.search_chempot_constrained" title="Link to this definition">¶</a></dt>
-<dd><p>Search for a chemical potential, constraining the k-point
-dependent occupancy to ensure no crossover of states. If this
-is not possible, a ValueError will be raised.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>w</strong> (<em>numpy.ndarray</em>) – Eigenvalues at each k-point.</p></li>
-<li><p><strong>v</strong> (<em>numpy.ndarray</em>) – Eigenvectors at each k-point.</p></li>
-<li><p><strong>nphys</strong> (<em>int</em>) – Number of physical states.</p></li>
-<li><p><strong>nelec</strong> (<em>int</em>) – Number of electrons.</p></li>
-<li><p><strong>occupancy</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of electrons per state. Default value is <cite>2</cite>.</p></li>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.gw.html">momentGW.pbc.gw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW"><code class="docutils literal notranslate"><span class="pre">KGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.ao2mo"><code class="docutils literal notranslate"><span class="pre">KGW.ao2mo()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.build_se_moments"><code class="docutils literal notranslate"><span class="pre">KGW.build_se_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.build_se_static"><code class="docutils literal notranslate"><span class="pre">KGW.build_se_static()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.energy_gm"><code class="docutils literal notranslate"><span class="pre">KGW.energy_gm()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.energy_hf"><code class="docutils literal notranslate"><span class="pre">KGW.energy_hf()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.init_gf"><code class="docutils literal notranslate"><span class="pre">KGW.init_gf()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.interpolate"><code class="docutils literal notranslate"><span class="pre">KGW.interpolate()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.kernel"><code class="docutils literal notranslate"><span class="pre">KGW.kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.make_rdm1"><code class="docutils literal notranslate"><span class="pre">KGW.make_rdm1()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.name"><code class="docutils literal notranslate"><span class="pre">KGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.solve_dyson"><code class="docutils literal notranslate"><span class="pre">KGW.solve_dyson()</span></code></a></li>
 </ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>chempot</strong> (<em>float</em>) – Chemical potential.</p></li>
-<li><p><strong>error</strong> (<em>float</em>) – Error in the number of electrons.</p></li>
+</li>
 </ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.pbc.fock.search_chempot_unconstrained">
-<span class="sig-prename descclassname"><span class="pre">momentGW.pbc.fock.</span></span><span class="sig-name descname"><span class="pre">search_chempot_unconstrained</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">w</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nphys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fock.search_chempot_unconstrained" title="Link to this definition">¶</a></dt>
-<dd><p>Search for a chemical potential, without constraining the
-k-point dependent occupancy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>w</strong> (<em>numpy.ndarray</em>) – Eigenvalues at each k-point.</p></li>
-<li><p><strong>v</strong> (<em>numpy.ndarray</em>) – Eigenvectors at each k-point.</p></li>
-<li><p><strong>nphys</strong> (<em>int</em>) – Number of physical states.</p></li>
-<li><p><strong>nelec</strong> (<em>int</em>) – Number of electrons.</p></li>
-<li><p><strong>occupancy</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of electrons per state. Default value is <cite>2</cite>.</p></li>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.ints.html">momentGW.pbc.ints module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals"><code class="docutils literal notranslate"><span class="pre">KIntegrals</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.Lai"><code class="docutils literal notranslate"><span class="pre">KIntegrals.Lai</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_cderi_from_thc"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_cderi_from_thc()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_compression_metric"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_compression_metric()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_ewald"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_ewald()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_fock"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_fock()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_j"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_j()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_jk"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_jk()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_k"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_k()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_veff"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_veff()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.madelung"><code class="docutils literal notranslate"><span class="pre">KIntegrals.madelung</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.naux"><code class="docutils literal notranslate"><span class="pre">KIntegrals.naux</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.naux_full"><code class="docutils literal notranslate"><span class="pre">KIntegrals.naux_full</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.nmo"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nmo</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.nmo_g"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nmo_g</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.nmo_w"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nmo_w</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.nocc"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nocc</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.nocc_w"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nocc_w</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.nvir"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nvir</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.nvir_w"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nvir_w</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.transform"><code class="docutils literal notranslate"><span class="pre">KIntegrals.transform()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.update_coeffs"><code class="docutils literal notranslate"><span class="pre">KIntegrals.update_coeffs()</span></code></a></li>
 </ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>chempot</strong> (<em>float</em>) – Chemical potential.</p></li>
-<li><p><strong>error</strong> (<em>float</em>) – Error in the number of electrons.</p></li>
+</li>
 </ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.fsgw">
-<span id="momentgw-pbc-fsgw-module"></span><h2>momentGW.pbc.fsgw module<a class="headerlink" href="#module-momentGW.pbc.fsgw" title="Link to this heading">¶</a></h2>
-<p>Spin-restricted Fock matrix self-consistent GW via self-energy moment
-constraints for periodic systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.fsgw.fsKGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.fsgw.</span></span><span class="sig-name descname"><span class="pre">fsKGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fsgw.fsKGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a>, <a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW" title="momentGW.fsgw.fsGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">fsGW</span></code></a></p>
-<p>Spin-restricted Fock matrix self-consistent GW via self-energy
-moment constraints for periodic systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.pbc.scf.KSCF</em>) – PySCF periodic mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>fc</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, apply finite size corrections. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_logical</strong> (<em>callable</em><em>, </em><em>optional</em>) – Function that takes an iterable of booleans as input indicating
-whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite> have been
-satisfied, respectively, and returns a boolean indicating
-overall convergence. For example, the function <cite>all</cite> requires
-both metrics to be met, and <cite>any</cite> requires just one. Default
-value is <cite>all</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>solver</strong> (<a class="reference internal" href="momentGW.html#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a><em>, </em><em>optional</em>) – Solver to use to obtain the self-energy. Compatible with any
-<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p></li>
-<li><p><strong>solver_options</strong> (<em>dict</em><em>, </em><em>optional</em>) – Keyword arguments to pass to the solver. Default value is an
-empty <cite>dict</cite>.</p></li>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.kpts.html">momentGW.pbc.kpts module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints"><code class="docutils literal notranslate"><span class="pre">KPoints</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.T"><code class="docutils literal notranslate"><span class="pre">KPoints.T</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.conserve"><code class="docutils literal notranslate"><span class="pre">KPoints.conserve()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.get_abs_kpts"><code class="docutils literal notranslate"><span class="pre">KPoints.get_abs_kpts()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.get_scaled_kpts"><code class="docutils literal notranslate"><span class="pre">KPoints.get_scaled_kpts()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.hash_kpts"><code class="docutils literal notranslate"><span class="pre">KPoints.hash_kpts()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.index"><code class="docutils literal notranslate"><span class="pre">KPoints.index()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.interpolate"><code class="docutils literal notranslate"><span class="pre">KPoints.interpolate()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.is_zero"><code class="docutils literal notranslate"><span class="pre">KPoints.is_zero()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.kmesh"><code class="docutils literal notranslate"><span class="pre">KPoints.kmesh</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.loop"><code class="docutils literal notranslate"><span class="pre">KPoints.loop()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.loop_size"><code class="docutils literal notranslate"><span class="pre">KPoints.loop_size()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.member"><code class="docutils literal notranslate"><span class="pre">KPoints.member()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.tol_decimals"><code class="docutils literal notranslate"><span class="pre">KPoints.tol_decimals</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.translation_vectors"><code class="docutils literal notranslate"><span class="pre">KPoints.translation_vectors()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.wrap_around"><code class="docutils literal notranslate"><span class="pre">KPoints.wrap_around()</span></code></a></li>
 </ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.fsgw.fsKGW.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fsgw.fsKGW.check_convergence" title="Link to this definition">¶</a></dt>
-<dd><p>Check for convergence, and print a summary of changes.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies at each k-point.</p></li>
-<li><p><strong>mo_energy_prev</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies from the previous iteration at
-each k-point.</p></li>
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy at each k-point.</p></li>
-<li><p><strong>th_prev</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy from the previous
-iteration at each k-point.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy at each k-point.</p></li>
-<li><p><strong>tp_prev</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy from the previous
-iteration at each k-point.</p></li>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.kpts.html#momentGW.pbc.kpts.allow_single_kpt"><code class="docutils literal notranslate"><span class="pre">allow_single_kpt()</span></code></a></li>
 </ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>conv</strong> – Convergence flag.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>bool</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.fsgw.fsKGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.fsgw.fsKGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.fsgw.fsKGW.project_basis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fsgw.fsKGW.project_basis" title="Link to this definition">¶</a></dt>
-<dd><p>Project a matrix from one basis to another.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>matrix</strong> (<em>numpy.ndarray</em><em> or </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Matrix to project at each k-point. Can also be a tuple of
-<cite>dyson.Lehmann</cite> objects, in which case the <cite>couplings</cite>
-attributes are projected.</p></li>
-<li><p><strong>ovlp</strong> (<em>numpy.ndarray</em>) – Overlap matrix in the shared (AO) basis at each k-point.</p></li>
-<li><p><strong>mo1</strong> (<em>numpy.ndarray</em>) – First basis, rotates from the shared (AO) basis into the
-basis of <cite>matrix</cite> at each k-point.</p></li>
-<li><p><strong>mo2</strong> (<em>numpy.ndarray</em>) – Second basis, rotates from the shared (AO) basis into the
-desired basis of the output at each k-point.</p></li>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.qsgw.html">momentGW.pbc.qsgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW"><code class="docutils literal notranslate"><span class="pre">qsKGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW.build_static_potential"><code class="docutils literal notranslate"><span class="pre">qsKGW.build_static_potential()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">qsKGW.check_convergence()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW.name"><code class="docutils literal notranslate"><span class="pre">qsKGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW.project_basis"><code class="docutils literal notranslate"><span class="pre">qsKGW.project_basis()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">qsKGW.self_energy_to_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW.solver"><code class="docutils literal notranslate"><span class="pre">qsKGW.solver</span></code></a></li>
 </ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>proj</strong> – Matrix projected into the desired basis at each k-point.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray or tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.fsgw.fsKGW.self_energy_to_moments">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.fsgw.fsKGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Return the hole and particle moments for a self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Self-energy to compute the moments of at each k-point.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Hole moments at each k-point.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Particle moments at each k-point.</p></li>
+</li>
 </ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.pbc.fsgw.fsKGW.solver">
-<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.pbc.fsgw.fsKGW.solver" title="Link to this definition">¶</a></dt>
-<dd><p>alias of <a class="reference internal" href="#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a></p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.gw">
-<span id="momentgw-pbc-gw-module"></span><h2>momentGW.pbc.gw module<a class="headerlink" href="#module-momentGW.pbc.gw" title="Link to this heading">¶</a></h2>
-<p>Spin-restricted one-shot GW via self-energy moment constraints for
-periodic systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.gw.</span></span><span class="sig-name descname"><span class="pre">KGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.pbc.base.BaseKGW" title="momentGW.pbc.base.BaseKGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseKGW</span></code></a>, <a class="reference internal" href="momentGW.html#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p>
-<p>Spin-restricted one-shot GW via self-energy moment constraints for
-periodic systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.pbc.scf.KSCF</em>) – PySCF periodic mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.pbc.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>fc</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, apply finite size corrections. Default value is
-<cite>False</cite>.</p></li>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.rpa.html">momentGW.pbc.rpa module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA"><code class="docutils literal notranslate"><span class="pre">dRPA</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dRPA.build_dd_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.eval_diag_main_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_diag_main_integral()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.eval_diag_offset_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_diag_offset_integral()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.eval_main_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_main_integral()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.eval_offset_integral"><code class="docutils literal notranslate"><span class="pre">dRPA.eval_offset_integral()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.integrate"><code class="docutils literal notranslate"><span class="pre">dRPA.integrate()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.optimise_main_quad"><code class="docutils literal notranslate"><span class="pre">dRPA.optimise_main_quad()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.optimise_offset_quad"><code class="docutils literal notranslate"><span class="pre">dRPA.optimise_offset_quad()</span></code></a></li>
 </ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.ao2mo">
-<span class="sig-name descname"><span class="pre">ao2mo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.ao2mo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the integrals object.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>transform</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to transform the integrals object.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>integrals</strong> – Integrals object.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals" title="momentGW.pbc.ints.KIntegrals">KIntegrals</a></p>
-</dd>
-</dl>
-<div class="admonition seealso">
-<p class="admonition-title">See also</p>
-<p><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals" title="momentGW.pbc.ints.KIntegrals"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.pbc.ints.KIntegrals</span></code></a>, <a class="reference internal" href="#momentGW.pbc.thc.KIntegrals" title="momentGW.pbc.thc.KIntegrals"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.pbc.thc.KIntegrals</span></code></a></p>
-</div>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.build_se_moments">
-<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.build_se_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.ints.KIntegrals" title="momentGW.pbc.ints.KIntegrals"><em>KIntegrals</em></a>) – Density-fitted integrals.</p></li>
-<li><p><strong>options.</strong> (<em>See functions in momentGW.rpa for kwargs</em>) – </p></li>
+</li>
 </ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>se_moments_hole</strong> (<em>numpy.ndarray</em>) – Moments of the hole self-energy at each k-point. If
-<cite>self.diagonal_se</cite>, non-diagonal elements are set to zero.</p></li>
-<li><p><strong>se_moments_part</strong> (<em>numpy.ndarray</em>) – Moments of the particle self-energy at each k-point. If
-<cite>self.diagonal_se</cite>, non-diagonal elements are set to zero.</p></li>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.scgw.html">momentGW.pbc.scgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.scgw.html#momentGW.pbc.scgw.scKGW"><code class="docutils literal notranslate"><span class="pre">scKGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.scgw.html#momentGW.pbc.scgw.scKGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">scKGW.check_convergence()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.scgw.html#momentGW.pbc.scgw.scKGW.name"><code class="docutils literal notranslate"><span class="pre">scKGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.scgw.html#momentGW.pbc.scgw.scKGW.remove_unphysical_poles"><code class="docutils literal notranslate"><span class="pre">scKGW.remove_unphysical_poles()</span></code></a></li>
 </ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.build_se_static">
-<span class="sig-name descname"><span class="pre">build_se_static</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.build_se_static" title="Link to this definition">¶</a></dt>
-<dd><p>Build the static part of the self-energy, including the Fock
-matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.ints.KIntegrals" title="momentGW.pbc.ints.KIntegrals"><em>KIntegrals</em></a>) – Integrals object.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>se_static</strong> – Static part of the self-energy at each k-point. If
-<cite>self.diagonal_se</cite>, non-diagonal elements are set to zero.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.energy_gm">
-<span class="sig-name descname"><span class="pre">energy_gm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">g0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.energy_gm" title="Link to this definition">¶</a></dt>
-<dd><p>Calculate the two-body (Galitskii–Migdal) energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function at each k-point for each spin channel. If
-<cite>None</cite>, use <cite>self.gf</cite>. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Self-energy at each k-point for each spin channel. If
-<cite>None</cite>, use <cite>self.se</cite>. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>g0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use the mean-field Green’s function. Default
-value is <cite>True</cite>.</p></li>
+</li>
 </ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>e_2b</strong> – Two-body energy.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>float</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.energy_hf">
-<span class="sig-name descname"><span class="pre">energy_hf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.energy_hf" title="Link to this definition">¶</a></dt>
-<dd><p>Calculate the one-body (Hartree–Fock) energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function at each k-point. If <cite>None</cite>, use either
-<cite>self.gf</cite>, or the mean-field Green’s function. Default
-value is <cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.ints.KIntegrals" title="momentGW.pbc.ints.KIntegrals"><em>KIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.tda.html">momentGW.pbc.tda module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA.build_se_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_se_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA.convolve"><code class="docutils literal notranslate"><span class="pre">dTDA.convolve()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA.kernel"><code class="docutils literal notranslate"><span class="pre">dTDA.kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA.kpts"><code class="docutils literal notranslate"><span class="pre">dTDA.kpts</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA.nkpts"><code class="docutils literal notranslate"><span class="pre">dTDA.nkpts</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA.nov"><code class="docutils literal notranslate"><span class="pre">dTDA.nov</span></code></a></li>
 </ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>e_1b</strong> – One-body energy.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>float</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.init_gf">
-<span class="sig-name descname"><span class="pre">init_gf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.init_gf" title="Link to this definition">¶</a></dt>
-<dd><p>Initialise the mean-field Green’s function.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>mo_energy</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Molecular orbital energies at each k-point. Default value is
-<cite>self.mo_energy</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>gf</strong> – Mean-field Green’s function at each k-point.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.interpolate">
-<span class="sig-name descname"><span class="pre">interpolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.interpolate" title="Link to this definition">¶</a></dt>
-<dd><p>Interpolate the object to a new k-point grid, represented by a
-new mean-field object.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.pbc.scf.KSCF</em>) – Mean-field object on new k-point mesh.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
+</li>
 </ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>other</strong> – Interpolated object.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>__class__</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.kernel">
-<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Driver for the method.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>moments</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Tuple of (hole, particle) moments at each k-point, if passed
-then they will be used instead of calculating them. Default
-value is <cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.ints.KIntegrals" title="momentGW.pbc.ints.KIntegrals"><em>KIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.thc.html">momentGW.pbc.thc module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals"><code class="docutils literal notranslate"><span class="pre">KIntegrals</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals.get_j"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_j()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals.get_k"><code class="docutils literal notranslate"><span class="pre">KIntegrals.get_k()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals.import_thc_components"><code class="docutils literal notranslate"><span class="pre">KIntegrals.import_thc_components()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals.naux"><code class="docutils literal notranslate"><span class="pre">KIntegrals.naux</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals.nkpts"><code class="docutils literal notranslate"><span class="pre">KIntegrals.nkpts</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals.transform"><code class="docutils literal notranslate"><span class="pre">KIntegrals.transform()</span></code></a></li>
 </ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>converged</strong> (<em>bool</em>) – Whether the solver converged. For single-shot calculations,
-this is always <cite>True</cite>.</p></li>
-<li><p><strong>gf</strong> (<em>tuple of dyson.Lehmann</em>) – Green’s function object at each k-point.</p></li>
-<li><p><strong>se</strong> (<em>tuple of dyson.Lehmann</em>) – Self-energy object at each k-point.</p></li>
-<li><p><strong>qp_energy</strong> (<em>NoneType</em>) – Quasiparticle energies. For most GW methods, this is <cite>None</cite>.</p></li>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.thc.html#momentGW.pbc.thc.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.thc.html#momentGW.pbc.thc.dTDA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.thc.html#momentGW.pbc.thc.dTDA.build_se_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_se_moments()</span></code></a></li>
 </ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.make_rdm1">
-<span class="sig-name descname"><span class="pre">make_rdm1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.make_rdm1" title="Link to this definition">¶</a></dt>
-<dd><p>Get the first-order reduced density matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function at each k-point. If <cite>None</cite>, use either
-<cite>self.gf</cite>, or the mean-field Green’s function. Default
-value is <cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>rdm1</strong> – First-order reduced density matrix at each k-point.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.gw.KGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.gw.KGW.solve_dyson">
-<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_moments_hole</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_moments_part</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_static</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.gw.KGW.solve_dyson" title="Link to this definition">¶</a></dt>
-<dd><p>Solve the Dyson equation due to a self-energy resulting
-from a list of hole and particle moments, along with a static
-contribution.</p>
-<p>Also finds a chemical potential best satisfying the physical
-number of electrons. If <cite>self.optimise_chempot</cite>, this will
-shift the self-energy poles relative to the Green’s function,
-which is a partial self-consistency that better conserves the
-particle number.</p>
-<p>If <cite>self.fock_loop</cite>, this function will also require that the
-outputted Green’s function is self-consistent with respect to
-the corresponding density and Fock matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>se_moments_hole</strong> (<em>numpy.ndarray</em>) – Moments of the hole self-energy at each k-point.</p></li>
-<li><p><strong>se_moments_part</strong> (<em>numpy.ndarray</em>) – Moments of the particle self-energy at each k-point.</p></li>
-<li><p><strong>se_static</strong> (<em>numpy.ndarray</em>) – Static part of the self-energy at each k-point.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.ints.KIntegrals" title="momentGW.pbc.ints.KIntegrals"><em>KIntegrals</em></a><em>, </em><em>optional</em>) – Density-fitted integrals. Required if <cite>self.fock_loop</cite>
-is <cite>True</cite>. Default value is <cite>None</cite>.</p></li>
+</li>
 </ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>gf</strong> (<em>tuple of dyson.Lehmann</em>) – Green’s function at each k-point.</p></li>
-<li><p><strong>se</strong> (<em>tuple of dyson.Lehmann</em>) – Self-energy at each k-point.</p></li>
+</li>
 </ul>
-</p>
-</dd>
-</dl>
-<div class="admonition seealso">
-<p class="admonition-title">See also</p>
-<p><a class="reference internal" href="#momentGW.pbc.fock.FockLoop" title="momentGW.pbc.fock.FockLoop"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.pbc.fock.FockLoop</span></code></a></p>
 </div>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.ints">
-<span id="momentgw-pbc-ints-module"></span><h2>momentGW.pbc.ints module<a class="headerlink" href="#module-momentGW.pbc.ints" title="Link to this heading">¶</a></h2>
-<p>Integral helpers with periodic boundary conditions.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.ints.</span></span><span class="sig-name descname"><span class="pre">KIntegrals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_df</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ia'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">store_full</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="momentGW.html#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">Integrals</span></code></a></p>
-<p>Container for the integrals required for KGW methods.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>with_df</strong> (<em>pyscf.pbc.df.DF</em>) – Density fitting object.</p></li>
-<li><p><strong>mo_coeff</strong> (<em>numpy.ndarray</em>) – Molecular orbital coefficients at each k-point.</p></li>
-<li><p><strong>mo_occ</strong> (<em>numpy.ndarray</em>) – Molecular orbital occupations at each k-point.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Compression scheme to use. Default value is <cite>‘ia’</cite>. See
-<cite>momentGW.gw</cite> for more details.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Compression tolerance. Default value is <cite>1e-10</cite>. See
-<cite>momentGW.gw</cite> for more details.</p></li>
-<li><p><strong>store_full</strong> (<em>bool</em><em>, </em><em>optional</em>) – Store the full MO integrals in memory. Default value is
-<cite>False</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.Lai">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lai</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.Lai" title="Link to this definition">¶</a></dt>
-<dd><p>Get the full uncompressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_cderi_from_thc">
-<span class="sig-name descname"><span class="pre">get_cderi_from_thc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_cderi_from_thc" title="Link to this definition">¶</a></dt>
-<dd><p>Build CDERIs using THC integrals imported from a h5py file.
-It must contain a ‘collocation_matrix’ and a ‘coulomb_matrix’.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_compression_metric">
-<span class="sig-name descname"><span class="pre">get_compression_metric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_compression_metric" title="Link to this definition">¶</a></dt>
-<dd><p>Return the compression metric.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>rot</strong> – Rotation matrix into the compressed auxiliary space.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_ewald">
-<span class="sig-name descname"><span class="pre">get_ewald</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_ewald" title="Link to this definition">¶</a></dt>
-<dd><p>Build the Ewald exchange divergence matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix at each k-point.</p></li>
-<li><p><strong>basis</strong> (<em>str</em><em>, </em><em>optional</em>) – Basis in which to build the K matrix. One of
-<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>ew</strong> – Ewald exchange divergence matrix at each k-point.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_fock">
-<span class="sig-name descname"><span class="pre">get_fock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">h1e</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_fock" title="Link to this definition">¶</a></dt>
-<dd><p>Build the Fock matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix at each k-point.</p></li>
-<li><p><strong>h1e</strong> (<em>numpy.ndarray</em>) – Core Hamiltonian matrix at each k-point.</p></li>
-<li><p><strong>**kwargs</strong> (<em>dict</em><em>, </em><em>optional</em>) – Additional keyword arguments for <cite>get_jk</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>fock</strong> – Fock matrix at each k-point.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>See <cite>get_jk</cite> for more information. The basis of <cite>h1e</cite> must be
-the same as <cite>dm</cite>.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_j">
-<span class="sig-name descname"><span class="pre">get_j</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_j" title="Link to this definition">¶</a></dt>
-<dd><p>Build the J matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix at each k-point.</p></li>
-<li><p><strong>basis</strong> (<em>str</em><em>, </em><em>optional</em>) – Basis in which to build the J matrix. One of
-<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p></li>
-<li><p><strong>other</strong> (<a class="reference internal" href="momentGW.html#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><em>Integrals</em></a><em>, </em><em>optional</em>) – Integrals object for the ket side. Allows inheritence for
-mixed-spin evaluations. If <cite>None</cite>, use <cite>self</cite>. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>vj</strong> – J matrix.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>The contraction is
-<cite>J[p, q] = self[p, q] * other[r, s] * dm[r, s]</cite>, and the
-bases must reflect shared indices.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_jk">
-<span class="sig-name descname"><span class="pre">get_jk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_jk" title="Link to this definition">¶</a></dt>
-<dd><p>Build the J and K matrices.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><ul class="simple">
-<li><p><strong>vj</strong> (<em>numpy.ndarray</em>) – J matrix at each k-point.</p></li>
-<li><p><strong>vk</strong> (<em>numpy.ndarray</em>) – K matrix at each k-point.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>See <cite>get_j</cite> and <cite>get_k</cite> for more information.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_k">
-<span class="sig-name descname"><span class="pre">get_k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_k" title="Link to this definition">¶</a></dt>
-<dd><p>Build the K matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix at each k-point.</p></li>
-<li><p><strong>basis</strong> (<em>str</em><em>, </em><em>optional</em>) – Basis in which to build the K matrix. One of
-<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>vk</strong> – K matrix at each k-point.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>The contraction is
-<cite>K[p, q] = self[r, q] * self[p, r] * dm[q, s]</cite>, and the
-bases must reflect shared indices.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_veff">
-<span class="sig-name descname"><span class="pre">get_veff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_veff" title="Link to this definition">¶</a></dt>
-<dd><p>Build the effective potential.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><ul class="simple">
-<li><p><strong>veff</strong> (<em>numpy.ndarray</em>) – Effective potential at each k-point.</p></li>
-<li><p><strong>j</strong> (<em>numpy.ndarray, optional</em>) – J matrix at each k-point. If <cite>None</cite>, compute it. Default
-value is <cite>None</cite>.</p></li>
-<li><p><strong>k</strong> (<em>numpy.ndarray, optional</em>) – K matrix at each k-point. If <cite>None</cite>, compute it. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>See <cite>get_jk</cite> for more information.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.madelung">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelung</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.madelung" title="Link to this definition">¶</a></dt>
-<dd><p>Return the Madelung constant for the lattice.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.naux">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.naux" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of auxiliary basis functions, after the
-compression.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.naux_full">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux_full</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.naux_full" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of auxiliary basis functions, before the
-compression.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.nmo">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.nmo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of MOs.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.nmo_g">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo_g</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.nmo_g" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of MOs for the Green’s function.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.nmo_w">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo_w</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.nmo_w" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of MOs for the screened Coulomb interaction.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.nocc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.nocc" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of occupied MOs.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.nocc_w">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc_w</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.nocc_w" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of occupied MOs for the screened Coulomb
-interaction.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.nvir">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nvir</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.nvir" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of virtual MOs.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.nvir_w">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nvir_w</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.nvir_w" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of virtual MOs for the screened Coulomb
-interaction.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.transform">
-<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">do_Lpq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lpx</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.transform" title="Link to this definition">¶</a></dt>
-<dd><p>Transform the integrals in-place.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>do_Lpq</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to compute the full <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array. Default
-value is <cite>True</cite> if <cite>store_full</cite> is <cite>True</cite>, <cite>False</cite>
-otherwise.</p></li>
-<li><p><strong>do_Lpx</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to compute the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array.
-Default value is <cite>True</cite>.</p></li>
-<li><p><strong>do_Lia</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to compute the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">occ,</span> <span class="pre">vir)</span></code> array.
-Default value is <cite>True</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.update_coeffs">
-<span class="sig-name descname"><span class="pre">update_coeffs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_coeff_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.update_coeffs" title="Link to this definition">¶</a></dt>
-<dd><p>Update the MO coefficients in-place for the Green’s function
-and the screened Coulomb interaction.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_coeff_g</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Coefficients corresponding to the Green’s function at each
-k-point. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_coeff_w</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Coefficients corresponding to the screened Coulomb
-interaction at each k-point. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_occ_w</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Occupations corresponding to the screened Coulomb
-interaction at each k-point. Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>If <cite>mo_coeff_g</cite> is <cite>None</cite>, the Green’s function is assumed to
-remain in the basis in which it was originally defined, and
-vice-versa for <cite>mo_coeff_w</cite> and <cite>mo_occ_w</cite>. At least one of
-<cite>mo_coeff_g</cite> and <cite>mo_coeff_w</cite> must be provided.</p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.kpts">
-<span id="momentgw-pbc-kpts-module"></span><h2>momentGW.pbc.kpts module<a class="headerlink" href="#module-momentGW.pbc.kpts" title="Link to this heading">¶</a></h2>
-<p>k-points helper utilities.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.kpts.</span></span><span class="sig-name descname"><span class="pre">KPoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cell</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wrap_around</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
-<p>Helper class for k-points.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>cell</strong> (<em>pyscf.pbc.gto.Cell</em>) – Unit cell.</p></li>
-<li><p><strong>kpts</strong> (<em>numpy.ndarray</em>) – K-points.</p></li>
-<li><p><strong>tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Threshold for determining if two k-points are equal. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>wrap_around</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to wrap k-points around the first Brillouin zone. Default
-value is <cite>True</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.T">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">T</span></span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.T" title="Link to this definition">¶</a></dt>
-<dd><p>Get the transpose of the k-points.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.conserve">
-<span class="sig-name descname"><span class="pre">conserve</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ki</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kk</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.conserve" title="Link to this definition">¶</a></dt>
-<dd><p>Get the index of the k-point that conserves momentum.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>ki</strong> (<em>int</em>) – Indices of the k-points.</p></li>
-<li><p><strong>kj</strong> (<em>int</em>) – Indices of the k-points.</p></li>
-<li><p><strong>kk</strong> (<em>int</em>) – Indices of the k-points.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>kconserv</strong> – Index of the k-point that conserves momentum.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>int</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.get_abs_kpts">
-<span class="sig-name descname"><span class="pre">get_abs_kpts</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.get_abs_kpts" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.get_scaled_kpts">
-<span class="sig-name descname"><span class="pre">get_scaled_kpts</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.get_scaled_kpts" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.hash_kpts">
-<span class="sig-name descname"><span class="pre">hash_kpts</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.hash_kpts" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.index">
-<span class="sig-name descname"><span class="pre">index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpt</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.index" title="Link to this definition">¶</a></dt>
-<dd><p>Alias for <cite>member</cite>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>kpt</strong> (<em>numpy.ndarray</em>) – The k-point.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>index</strong> – Index of the k-point.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>int</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.interpolate">
-<span class="sig-name descname"><span class="pre">interpolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fk</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.interpolate" title="Link to this definition">¶</a></dt>
-<dd><p>Interpolate a function <cite>f</cite> from the current grid of k-points to
-those of <cite>other</cite>. Input must be in a localised basis, i.e. AOs.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>other</strong> (<a class="reference internal" href="#momentGW.pbc.kpts.KPoints" title="momentGW.pbc.kpts.KPoints"><em>KPoints</em></a>) – The k-points to interpolate to.</p></li>
-<li><p><strong>fk</strong> (<em>numpy.ndarray</em>) – The function to interpolate, expressed on the current
-k-point grid. Must be a matrix-valued array expressed in
-k-space, <em>in a localised basis</em>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>f</strong> – The interpolated function, expressed on the new k-point grid.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.is_zero">
-<span class="sig-name descname"><span class="pre">is_zero</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.is_zero" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.kmesh">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kmesh</span></span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.kmesh" title="Link to this definition">¶</a></dt>
-<dd><p>Guess the k-mesh.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>kmesh</strong> – Size of the k-mesh in each direction.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>list</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.loop">
-<span class="sig-name descname"><span class="pre">loop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">depth</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mpi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.loop" title="Link to this definition">¶</a></dt>
-<dd><p>Iterate over all combinations of k-points up to a given depth.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>depth</strong> (<em>int</em>) – Depth of the loop.</p></li>
-<li><p><strong>mpi</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to split the loop over MPI processes. Default value
-is <cite>False</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Yields<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>kpts</strong> (<em>tuple</em>) – Tuple of k-point indices.</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.loop_size">
-<span class="sig-name descname"><span class="pre">loop_size</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">depth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.loop_size" title="Link to this definition">¶</a></dt>
-<dd><p>Return the size of <cite>loop</cite>. Without MPI, this is equivalent to
-<cite>len(self)**depth</cite>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>depth</strong> (<em>int</em><em>, </em><em>optional</em>) – Depth of the loop. Default value is <cite>1</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>size</strong> – Size of the loop.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>int</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.member">
-<span class="sig-name descname"><span class="pre">member</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpt</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.member" title="Link to this definition">¶</a></dt>
-<dd><p>Find the index of the k-point in the k-point list.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>kpt</strong> (<em>numpy.ndarray</em>) – The k-point.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>index</strong> – Index of the k-point.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>int</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.tol_decimals">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tol_decimals</span></span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.tol_decimals" title="Link to this definition">¶</a></dt>
-<dd><p>Convert the tolerance into a number of decimal places.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>tol_decimals</strong> – Number of decimal places.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>int</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.translation_vectors">
-<span class="sig-name descname"><span class="pre">translation_vectors</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.translation_vectors" title="Link to this definition">¶</a></dt>
-<dd><p>Build translation vectors to construct supercell of which the
-gamma point is identical to the k-point mesh of the primitive
-cell.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>r_vec_abs</strong> – Translation vectors.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.wrap_around">
-<span class="sig-name descname"><span class="pre">wrap_around</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.wrap_around" title="Link to this definition">¶</a></dt>
-<dd></dd></dl>
-
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="momentGW.pbc.kpts.allow_single_kpt">
-<span class="sig-prename descclassname"><span class="pre">momentGW.pbc.kpts.</span></span><span class="sig-name descname"><span class="pre">allow_single_kpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_is_kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.allow_single_kpt" title="Link to this definition">¶</a></dt>
-<dd><p>Decorate functions to allow <cite>kpts</cite> arguments to be passed as a single
-k-point.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>output_is_kpts</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether the output of the function is a k-point. Default value
-is <cite>False</cite>.</p>
-</dd>
-</dl>
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.qsgw">
-<span id="momentgw-pbc-qsgw-module"></span><h2>momentGW.pbc.qsgw module<a class="headerlink" href="#module-momentGW.pbc.qsgw" title="Link to this heading">¶</a></h2>
-<p>Spin-restricted quasiparticle self-consistent GW via self-energy moment
-constraints for periodic systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.qsgw.qsKGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.qsgw.</span></span><span class="sig-name descname"><span class="pre">qsKGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.qsgw.qsKGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a>, <a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW" title="momentGW.qsgw.qsGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">qsGW</span></code></a></p>
-<p>Spin-restricted quasiparticle self-consistent GW via self-energy
-moment constraints for periodic systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.pbc.scf.KSCF</em>) – PySCF periodic mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>fc</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, apply finite size corrections. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>max_cycle_qp</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations in the quasiparticle equation
-loop. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_qp</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the density matrix in
-the quasiparticle equation loop. Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_logical</strong> (<em>callable</em><em>, </em><em>optional</em>) – Function that takes an iterable of booleans as input indicating
-whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite>,
-<cite>conv_tol_qp</cite> have been satisfied, respectively, and returns a
-boolean indicating overall convergence. For example, the
-function <cite>all</cite> requires both metrics to be met, and <cite>any</cite>
-requires just one. Default value is <cite>all</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>diis_space_qp</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space in the quasiparticle
-loop. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>eta</strong> (<em>float</em><em>, </em><em>optional</em>) – Small value to regularise the self-energy. Default value is
-<cite>1e-1</cite>.</p></li>
-<li><p><strong>srg</strong> (<em>float</em><em>, </em><em>optional</em>) – If non-zero, use the similarity renormalisation group approach
-of Marie and Loos in place of the <cite>eta</cite> regularisation. For
-value recommendations refer to their paper (arXiv:2303.05984).
-Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>solver</strong> (<a class="reference internal" href="momentGW.html#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a><em>, </em><em>optional</em>) – Solver to use to obtain the self-energy. Compatible with any
-<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p></li>
-<li><p><strong>solver_options</strong> (<em>dict</em><em>, </em><em>optional</em>) – Keyword arguments to pass to the solver. Default value is an
-empty <cite>dict</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.qsgw.qsKGW.build_static_potential">
-<span class="sig-name descname"><span class="pre">build_static_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.qsgw.qsKGW.build_static_potential" title="Link to this definition">¶</a></dt>
-<dd><p>Build the static potential approximation to the self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies at each k-point.</p></li>
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Self-energy to approximate at each k-point.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>se_qp</strong> – Static potential approximation to the self-energy at each
-k-point.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.qsgw.qsKGW.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.qsgw.qsKGW.check_convergence" title="Link to this definition">¶</a></dt>
-<dd><p>Check for convergence, and print a summary of changes.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies at each k-point.</p></li>
-<li><p><strong>mo_energy_prev</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies from the previous iteration at
-each k-point.</p></li>
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy at each k-point.</p></li>
-<li><p><strong>th_prev</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy from the previous
-iteration at each k-point.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy at each k-point.</p></li>
-<li><p><strong>tp_prev</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy from the previous
-iteration at each k-point.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>conv</strong> – Convergence flag.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>bool</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.qsgw.qsKGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.qsgw.qsKGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.qsgw.qsKGW.project_basis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.qsgw.qsKGW.project_basis" title="Link to this definition">¶</a></dt>
-<dd><p>Project a matrix from one basis to another.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>matrix</strong> (<em>numpy.ndarray</em><em> or </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Matrix to project at each k-point. Can also be a tuple of
-<cite>dyson.Lehmann</cite> objects, in which case the <cite>couplings</cite>
-attributes are projected.</p></li>
-<li><p><strong>ovlp</strong> (<em>numpy.ndarray</em>) – Overlap matrix in the shared (AO) basis at each k-point.</p></li>
-<li><p><strong>mo1</strong> (<em>numpy.ndarray</em>) – First basis, rotates from the shared (AO) basis into the
-basis of <cite>matrix</cite> at each k-point.</p></li>
-<li><p><strong>mo2</strong> (<em>numpy.ndarray</em>) – Second basis, rotates from the shared (AO) basis into the
-desired basis of the output at each k-point.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>proj</strong> – Matrix projected into the desired basis at each k-point.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray or tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.qsgw.qsKGW.self_energy_to_moments">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.qsgw.qsKGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Return the hole and particle moments for a self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Self-energy to compute the moments of at each k-point.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Hole moments at each k-point.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Particle moments at each k-point.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.pbc.qsgw.qsKGW.solver">
-<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.pbc.qsgw.qsKGW.solver" title="Link to this definition">¶</a></dt>
-<dd><p>alias of <a class="reference internal" href="#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a></p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.rpa">
-<span id="momentgw-pbc-rpa-module"></span><h2>momentGW.pbc.rpa module<a class="headerlink" href="#module-momentGW.pbc.rpa" title="Link to this heading">¶</a></h2>
-<p>Construct RPA moments with periodic boundary conditions.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.rpa.</span></span><span class="sig-name descname"><span class="pre">dRPA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.pbc.tda.dTDA" title="momentGW.pbc.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a>, <a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA" title="momentGW.rpa.dRPA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dRPA</span></code></a></p>
-<p>Compute the self-energy moments using dRPA and numerical integration
-with periodic boundary conditions.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.pbc.base.BaseKGW" title="momentGW.pbc.base.BaseKGW"><em>BaseKGW</em></a>) – GW object.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.ints.KIntegrals" title="momentGW.pbc.ints.KIntegrals"><em>KIntegrals</em></a>) – Density-fitted integrals at each k-point.</p></li>
-<li><p><strong>mo_energy</strong> (<em>dict</em><em>, </em><em>optional</em>) – Molecular orbital energies. Keys are “g” and “w” for the Green’s
-function and screened Coulomb interaction, respectively.
-If <cite>None</cite>, use <cite>gw.mo_energy</cite> for both. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_occ</strong> (<em>dict</em><em>, </em><em>optional</em>) – Molecular orbital occupancies. Keys are “g” and “w” for the
-Green’s function and screened Coulomb interaction, respectively.
-If <cite>None</cite>, use <cite>gw.mo_occ</cite> for both. Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>See <cite>momentGW.tda.dTDA.__init__</cite> for initialisation details and
-<cite>momentGW.tda.dTDA.kernel</cite> for calculation run details.</p>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.build_dd_moments">
-<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integral</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.build_dd_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the density-density response.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>integral</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Integral array, including the offset part. If <cite>None</cite>,
-calculate from scratch. Default is <cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>moments</strong> – Moments of the density-density response.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.eval_diag_main_integral">
-<span class="sig-name descname"><span class="pre">eval_diag_main_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d_sq</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d_eri</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d_sq_eri</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.eval_diag_main_integral" title="Link to this definition">¶</a></dt>
-<dd><p>Evaluate the diagonal of the main integral.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>quad</strong> (<em>tuple</em>) – The quadrature points and weights.</p></li>
-<li><p><strong>d</strong> (<em>numpy.ndarray</em>) – Orbital energy differences at each k-point.</p></li>
-<li><p><strong>d_sq</strong> (<em>numpy.ndarray</em>) – Orbital energy differences squared at each k-point.
-See “optimise_main_quad” for more details.</p></li>
-<li><p><strong>d_eri</strong> (<em>numpy.ndarray</em>) – Orbital energy differences times the diagonal of the
-ERIs at each k-point.
-See “optimise_main_quad” for more details.</p></li>
-<li><p><strong>d_sq_eri</strong> (<em>numpy.ndarray</em>) – Orbital energy differences times the diagonal of the ERIs plus
-the orbital energy differences at each k-point.
-See “optimise_main_quad” for more details.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>integral</strong> – Main integral.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.eval_diag_offset_integral">
-<span class="sig-name descname"><span class="pre">eval_diag_offset_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diag_eri</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.eval_diag_offset_integral" title="Link to this definition">¶</a></dt>
-<dd><p>Evaluate the diagonal of the offset integral.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>quad</strong> (<em>tuple</em>) – The quadrature points and weights.</p></li>
-<li><p><strong>d</strong> (<em>numpy.ndarray</em>) – Orbital energy differences at each k-point.</p></li>
-<li><p><strong>diag_eri</strong> (<em>numpy.ndarray</em>) – Diagonal of the ERIs at each k-point.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>integral</strong> – Offset integral.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.eval_main_integral">
-<span class="sig-name descname"><span class="pre">eval_main_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.eval_main_integral" title="Link to this definition">¶</a></dt>
-<dd><p>Evaluate the main integral.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>quad</strong> (<em>tuple</em>) – The quadrature points and weights.</p></li>
-<li><p><strong>Variables</strong> – </p></li>
-<li><p><strong>----------</strong> – </p></li>
-<li><p><strong>d</strong> (<em>numpy.ndarray</em>) – Orbital energy differences at each k-point.</p></li>
-<li><p><strong>Lia</strong> (<em>dict</em><em> of </em><em>numpy.ndarray</em>) – Dict. with keys that are pairs of k-point indices (Nkpt, Nkpt)
-with an array of form (aux, W occ, W vir) at this k-point pair.
-The 1st Nkpt is defined by the difference between k-points and
-the second index’s kpoint. If <cite>None</cite>, use <cite>self.integrals.Lia</cite>.</p></li>
-<li><p><strong>Liad</strong> (<em>dict</em><em> of </em><em>numpy.ndarray</em>) – Product of Lia and the orbital energy differences at each
-k-point.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>integral</strong> – Offset integral.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.eval_offset_integral">
-<span class="sig-name descname"><span class="pre">eval_offset_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.eval_offset_integral" title="Link to this definition">¶</a></dt>
-<dd><p>Evaluate the offset integral.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>quad</strong> (<em>tuple</em>) – The quadrature points and weights.</p></li>
-<li><p><strong>d</strong> (<em>numpy.ndarray</em>) – Orbital energy differences at each k-point.</p></li>
-<li><p><strong>Lia</strong> (<em>dict</em><em> of </em><em>numpy.ndarray</em>) – Dict. with keys that are pairs of k-point indices (Nkpt, Nkpt)
-with an array of form (aux, W occ, W vir) at this k-point pair.
-The 1st Nkpt is defined by the difference between k-points and
-the second index’s kpoint. If <cite>None</cite>, use <cite>self.integrals.Lia</cite>.</p></li>
-<li><p><strong>Liad</strong> (<em>dict</em><em> of </em><em>numpy.ndarray</em>) – Product of Lia and the orbital energy differences at each
-k-point.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>integral</strong> – Offset integral.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.integrate">
-<span class="sig-name descname"><span class="pre">integrate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.integrate" title="Link to this definition">¶</a></dt>
-<dd><p>Optimise the quadrature and perform the integration for a given
-set of k-points for the zeroth moment.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>integral</strong> – Integral array, including the offset part.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.optimise_main_quad">
-<span class="sig-name descname"><span class="pre">optimise_main_quad</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diag_eri</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'main'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.optimise_main_quad" title="Link to this definition">¶</a></dt>
-<dd><p>Optimise the grid spacing of Clenshaw-Curtis quadrature for the
-main integral.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>d</strong> (<em>numpy.ndarray</em>) – Orbital energy differences at each k-point.</p></li>
-<li><p><strong>diag_eri</strong> (<em>numpy.ndarray</em>) – Diagonal of the ERIs at each k-point.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>points</strong> (<em>numpy.ndarray</em>) – The quadrature points.</p></li>
-<li><p><strong>weights</strong> (<em>numpy.ndarray</em>) – The quadrature weights.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.optimise_offset_quad">
-<span class="sig-name descname"><span class="pre">optimise_offset_quad</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diag_eri</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'main'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.optimise_offset_quad" title="Link to this definition">¶</a></dt>
-<dd><p>Optimise the grid spacing of Gauss-Laguerre quadrature for the
-offset integral.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>d</strong> (<em>numpy.ndarray</em>) – Orbital energy differences at each k-point.</p></li>
-<li><p><strong>diag_eri</strong> (<em>numpy.ndarray</em>) – Diagonal of the ERIs at each k-point.</p></li>
-<li><p><strong>name</strong> (<em>str</em><em>, </em><em>optional</em>) – Name of the integral. Default value is <cite>“main”</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>points</strong> (<em>numpy.ndarray</em>) – The quadrature points.</p></li>
-<li><p><strong>weights</strong> (<em>numpy.ndarray</em>) – The quadrature weights.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.scgw">
-<span id="momentgw-pbc-scgw-module"></span><h2>momentGW.pbc.scgw module<a class="headerlink" href="#module-momentGW.pbc.scgw" title="Link to this heading">¶</a></h2>
-<p>Spin-restricted self-consistent GW via self-energy moment constraitns
-for periodic systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.scgw.scKGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.scgw.</span></span><span class="sig-name descname"><span class="pre">scKGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.scgw.scKGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a>, <a class="reference internal" href="momentGW.html#momentGW.scgw.scGW" title="momentGW.scgw.scGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">scGW</span></code></a></p>
-<p>Spin-restricted self-consistent GW via self-energy moment
-constraints for periodic systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.pbc.scf.KSCF</em>) – PySCF periodic mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>fc</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, apply finite size corrections. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>g0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>w0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the screened Coulomb interaction. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.scgw.scKGW.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.scgw.scKGW.check_convergence" title="Link to this definition">¶</a></dt>
-<dd><p>Check for convergence, and print a summary of changes.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies at each k-point.</p></li>
-<li><p><strong>mo_energy_prev</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies from the previous iteration at
-each k-point.</p></li>
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy at each k-point.</p></li>
-<li><p><strong>th_prev</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy from the previous
-iteration at each k-point.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy at each k-point.</p></li>
-<li><p><strong>tp_prev</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy from the previous
-iteration at each k-point.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>conv</strong> – Convergence flag.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>bool</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.scgw.scKGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.scgw.scKGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.scgw.scKGW.remove_unphysical_poles">
-<span class="sig-name descname"><span class="pre">remove_unphysical_poles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.scgw.scKGW.remove_unphysical_poles" title="Link to this definition">¶</a></dt>
-<dd><p>Remove unphysical poles from the Green’s function to stabilise
-iterations, according to the threshold <cite>self.weight_tol</cite>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Green’s function at each k-point.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>gf_out</strong> – Green’s function at each k-point, with potentially fewer
-poles.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.tda">
-<span id="momentgw-pbc-tda-module"></span><h2>momentGW.pbc.tda module<a class="headerlink" href="#module-momentGW.pbc.tda" title="Link to this heading">¶</a></h2>
-<p>Construct TDA moments with periodic boundary conditions.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.tda.</span></span><span class="sig-name descname"><span class="pre">dTDA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.tda.dTDA" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="momentGW.html#momentGW.tda.dTDA" title="momentGW.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a></p>
-<p>Compute the self-energy moments using dTDA with periodic boundary
-conditions.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.pbc.base.BaseKGW" title="momentGW.pbc.base.BaseKGW"><em>BaseKGW</em></a>) – GW object.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.ints.KIntegrals" title="momentGW.pbc.ints.KIntegrals"><em>KIntegrals</em></a>) – Density-fitted integrals at each k-point.</p></li>
-<li><p><strong>mo_energy</strong> (<em>dict</em><em>, </em><em>optional</em>) – Molecular orbital energies at each k-point. Keys are “g” and
-“w” for the Green’s function and screened Coulomb interaction,
-respectively. If <cite>None</cite>, use <cite>gw.mo_energy</cite> for both. Default
-value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_occ</strong> (<em>dict</em><em>, </em><em>optional</em>) – Molecular orbital occupancies at each k-point. Keys are “g”
-and “w” for the Green’s function and screened Coulomb
-interaction, respectively. If <cite>None</cite>, use <cite>gw.mo_occ</cite> for both.
-Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA.build_dd_moments">
-<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.tda.dTDA.build_dd_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the density-density response.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moments</strong> – Moments of the density-density response at each k-point.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA.build_se_moments">
-<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moments_dd</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.tda.dTDA.build_se_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the self-energy via convolution.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moments_dd</strong> (<em>numpy.ndarray</em>) – Moments of the density-density response at each k-point.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>moments_occ</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy at each k-point.</p></li>
-<li><p><strong>moments_vir</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy at each k-point.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA.convolve">
-<span class="sig-name descname"><span class="pre">convolve</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.tda.dTDA.convolve" title="Link to this definition">¶</a></dt>
-<dd><p>Handle the convolution of the moments of the Green’s function
-and screened Coulomb interaction.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>eta</strong> (<em>numpy.ndarray</em>) – Moments of the density-density response partly transformed
-into moments of the screened Coulomb interaction at each
-k-point.</p></li>
-<li><p><strong>mo_energy_g</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Energies of the Green’s function at each k-point. If
-<cite>None</cite>, use <cite>self.mo_energy_g</cite>. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_occ_g</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Occupancies of the Green’s function at each k-point. If
-<cite>None</cite>, use <cite>self.mo_occ_g</cite>. Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>moments_occ</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy at each k-point.</p></li>
-<li><p><strong>moments_vir</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy at each k-point.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA.kernel">
-<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exact</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.tda.dTDA.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Run the polarizability calculation to compute moments of the
-self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>exact</strong> (<em>bool</em><em>, </em><em>optional</em>) – Has no effect and is only present for compatibility with
-<cite>dRPA</cite>. Default value is <cite>False</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>moments_occ</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy at each k-point.</p></li>
-<li><p><strong>moments_vir</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy at each k-point.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA.kpts">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpts</span></span><a class="headerlink" href="#momentGW.pbc.tda.dTDA.kpts" title="Link to this definition">¶</a></dt>
-<dd><p>Get the k-points.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA.nkpts">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nkpts</span></span><a class="headerlink" href="#momentGW.pbc.tda.dTDA.nkpts" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of k-points.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA.nov">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nov</span></span><a class="headerlink" href="#momentGW.pbc.tda.dTDA.nov" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of ov states in W.</p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.thc">
-<span id="momentgw-pbc-thc-module"></span><h2>momentGW.pbc.thc module<a class="headerlink" href="#module-momentGW.pbc.thc" title="Link to this heading">¶</a></h2>
-<p>Tensor hyper-contraction with periodic boundary conditions.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.thc.KIntegrals">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.thc.</span></span><span class="sig-name descname"><span class="pre">KIntegrals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_df</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">store_full</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.KIntegrals" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="momentGW.html#momentGW.thc.Integrals" title="momentGW.thc.Integrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">Integrals</span></code></a>, <a class="reference internal" href="#momentGW.pbc.ints.KIntegrals" title="momentGW.pbc.ints.KIntegrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">KIntegrals</span></code></a></p>
-<p>Container for the tensor-hypercontracted integrals required for GW
-methods with periodic boundary conditions.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>with_df</strong> (<em>pyscf.pbc.df.DF</em>) – Density fitting object.</p></li>
-<li><p><strong>mo_coeff</strong> (<em>numpy.ndarray</em>) – Molecular orbital coefficients at each k-point.</p></li>
-<li><p><strong>mo_occ</strong> (<em>numpy.ndarray</em>) – Molecular orbital occupations at each k-point.</p></li>
-<li><p><strong>file_path</strong> (<em>str</em><em>, </em><em>optional</em>) – Path to the HDF5 file containing the integrals. Default value is
-<cite>None</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.thc.KIntegrals.get_j">
-<span class="sig-name descname"><span class="pre">get_j</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.KIntegrals.get_j" title="Link to this definition">¶</a></dt>
-<dd><p>Build the J matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix at each k-point.</p></li>
-<li><p><strong>basis</strong> (<em>str</em><em>, </em><em>optional</em>) – Basis in which to build the J matrix. One of
-<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>vj</strong> – J matrix at each k-point.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>The basis of <cite>dm</cite> must be the same as <cite>basis</cite>.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.thc.KIntegrals.get_k">
-<span class="sig-name descname"><span class="pre">get_k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.KIntegrals.get_k" title="Link to this definition">¶</a></dt>
-<dd><p>Build the K matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix at each k-point.</p></li>
-<li><p><strong>basis</strong> (<em>str</em><em>, </em><em>optional</em>) – Basis in which to build the K matrix. One of
-<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>vk</strong> – K matrix at each k-point.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>The basis of <cite>dm</cite> must be the same as <cite>basis</cite>.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.thc.KIntegrals.import_thc_components">
-<span class="sig-name descname"><span class="pre">import_thc_components</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.KIntegrals.import_thc_components" title="Link to this definition">¶</a></dt>
-<dd><p>Import a HDF5 file containing a dictionary. The keys
-<cite>“collocation_matrix”</cite> and a <cite>“coulomb_matrix”</cite> must exist, with
-shapes <code class="docutils literal notranslate"><span class="pre">(MO,</span> <span class="pre">aux)</span></code> and <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">aux)</span></code>, respectively.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.thc.KIntegrals.naux">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.pbc.thc.KIntegrals.naux" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of auxiliary basis functions.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.thc.KIntegrals.nkpts">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nkpts</span></span><a class="headerlink" href="#momentGW.pbc.thc.KIntegrals.nkpts" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of k-points</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.thc.KIntegrals.transform">
-<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">do_Lpq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lpx</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.KIntegrals.transform" title="Link to this definition">¶</a></dt>
-<dd><p>Transform the integrals in-place.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>do_Lpq</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array is required. In THC,
-this requires the <cite>Lp</cite> array. Default value is <cite>True</cite>.</p></li>
-<li><p><strong>do_Lpx</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array is required. In THC,
-this requires the <cite>Lx</cite> array. Default value is <cite>True</cite>.</p></li>
-<li><p><strong>do_Lia</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">occ,</span> <span class="pre">vir)</span></code> array is required. In THC,
-this requires the <cite>Li</cite> and <cite>La</cite> arrays. Default value is
-<cite>True</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.thc.dTDA">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.thc.</span></span><span class="sig-name descname"><span class="pre">dTDA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.dTDA" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="momentGW.html#momentGW.thc.dTDA" title="momentGW.thc.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a>, <a class="reference internal" href="#momentGW.pbc.tda.dTDA" title="momentGW.pbc.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a></p>
-<p>Compute the self-energy moments using dTDA with tensor
-hyper-contraction and periodic boundary conditions.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.pbc.base.BaseKGW" title="momentGW.pbc.base.BaseKGW"><em>BaseKGW</em></a>) – GW object.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.thc.KIntegrals" title="momentGW.pbc.thc.KIntegrals"><em>KIntegrals</em></a>) – Density-fitted integrals.</p></li>
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em><em> or </em><em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Molecular orbital energies at each k-point. If a tuple is passed,
-the first element corresponds to the Green’s function basis and
-the second to the screened Coulomb interaction. Default value is
-that of <cite>gw.mo_energy</cite>.</p></li>
-<li><p><strong>mo_occ</strong> (<em>numpy.ndarray</em><em> or </em><em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Molecular orbital occupancies at each k-point. If a tuple is
-passed, the first element corresponds to the Green’s function basis
-and the second to the screened Coulomb interaction. Default value
-is that of <cite>gw.mo_occ</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.thc.dTDA.build_dd_moments">
-<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.dTDA.build_dd_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the density-density response.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moments</strong> – Moments of the density-density response at each k-point.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>Unlike the standard <cite>momentGW.tda</cite> implementation, this method
-scales as <span class="math notranslate nohighlight">\(O(N^3)\)</span> with system size instead of
-<span class="math notranslate nohighlight">\(O(N^4)\)</span>.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.thc.dTDA.build_se_moments">
-<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zeta</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.dTDA.build_se_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the self-energy via convolution.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>zeta</strong> (<em>numpy.ndarray</em>) – Moments of the density-density response at each k-point.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>moments_occ</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy at each k-point.</p></li>
-<li><p><strong>moments_vir</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy at each k-point.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
 </section>
 <section id="module-momentGW.pbc">
 <span id="module-contents"></span><h2>Module contents<a class="headerlink" href="#module-momentGW.pbc" title="Link to this heading">¶</a></h2>
diff --git a/api/momentGW.pbc.ints.html b/api/momentGW.pbc.ints.html
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+  <section id="module-momentGW.pbc.ints">
+<span id="momentgw-pbc-ints-module"></span><h1>momentGW.pbc.ints module<a class="headerlink" href="#module-momentGW.pbc.ints" title="Link to this heading">¶</a></h1>
+<p>Integral helpers with periodic boundary conditions.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.ints.</span></span><span class="sig-name descname"><span class="pre">KIntegrals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_df</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ia'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">store_full</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">Integrals</span></code></a></p>
+<p>Container for the integrals required for KGW methods.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>with_df</strong><span class="classifier">pyscf.pbc.df.DF</span></dt><dd><p>Density fitting object.</p>
+</dd>
+<dt><strong>mo_coeff</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital coefficients at each k-point.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital occupations at each k-point.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Compression scheme to use. Default value is <cite>‘ia’</cite>. See
+<cite>momentGW.gw</cite> for more details.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Compression tolerance. Default value is <cite>1e-10</cite>. See
+<cite>momentGW.gw</cite> for more details.</p>
+</dd>
+<dt><strong>store_full</strong><span class="classifier">bool, optional</span></dt><dd><p>Store the full MO integrals in memory. Default value is
+<cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.Lai" title="momentGW.pbc.ints.KIntegrals.Lai"><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lai</span></code></a></dt><dd><p>Get the full uncompressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lia</span></code></dt><dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lpq</span></code></dt><dd><p>Get the full uncompressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lpx</span></code></dt><dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">G)</span></code> integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">dtype</span></code></dt><dd><p>Get the dtype of the integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">is_bare</span></code></dt><dd><p>Get a boolean flag indicating whether the integrals have no self-consistencies.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.madelung" title="momentGW.pbc.ints.KIntegrals.madelung"><code class="xref py py-obj docutils literal notranslate"><span class="pre">madelung</span></code></a></dt><dd><p>Return the Madelung constant for the lattice.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_g</span></code></dt><dd><p>Get the MO coefficients for the Green’s function.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_w</span></code></dt><dd><p>Get the MO coefficients for the screened Coulomb interaction.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_w</span></code></dt><dd><p>Get the MO occupation numbers for the screened Coulomb interaction.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of AOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.naux" title="momentGW.pbc.ints.KIntegrals.naux"><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></a></dt><dd><p>Get the number of auxiliary basis functions, after the compression.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.naux_full" title="momentGW.pbc.ints.KIntegrals.naux_full"><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux_full</span></code></a></dt><dd><p>Get the number of auxiliary basis functions, before the compression.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.nmo" title="momentGW.pbc.ints.KIntegrals.nmo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></a></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.nmo_g" title="momentGW.pbc.ints.KIntegrals.nmo_g"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo_g</span></code></a></dt><dd><p>Get the number of MOs for the Green’s function.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.nmo_w" title="momentGW.pbc.ints.KIntegrals.nmo_w"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo_w</span></code></a></dt><dd><p>Get the number of MOs for the screened Coulomb interaction.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.nocc" title="momentGW.pbc.ints.KIntegrals.nocc"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></a></dt><dd><p>Get the number of occupied MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.nocc_w" title="momentGW.pbc.ints.KIntegrals.nocc_w"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc_w</span></code></a></dt><dd><p>Get the number of occupied MOs for the screened Coulomb interaction.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.nvir" title="momentGW.pbc.ints.KIntegrals.nvir"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nvir</span></code></a></dt><dd><p>Get the number of virtual MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.nvir_w" title="momentGW.pbc.ints.KIntegrals.nvir_w"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nvir_w</span></code></a></dt><dd><p>Get the number of virtual MOs for the screened Coulomb interaction.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.get_cderi_from_thc" title="momentGW.pbc.ints.KIntegrals.get_cderi_from_thc"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_cderi_from_thc</span></code></a>()</p></td>
+<td><p>Build CDERIs using THC integrals imported from a h5py file.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.get_compression_metric" title="momentGW.pbc.ints.KIntegrals.get_compression_metric"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_compression_metric</span></code></a>()</p></td>
+<td><p>Return the compression metric.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.get_ewald" title="momentGW.pbc.ints.KIntegrals.get_ewald"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_ewald</span></code></a>(dm[, basis])</p></td>
+<td><p>Build the Ewald exchange divergence matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.get_fock" title="momentGW.pbc.ints.KIntegrals.get_fock"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_fock</span></code></a>(dm, h1e, **kwargs)</p></td>
+<td><p>Build the Fock matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.get_j" title="momentGW.pbc.ints.KIntegrals.get_j"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_j</span></code></a>(dm[, basis, other])</p></td>
+<td><p>Build the J matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.get_jk" title="momentGW.pbc.ints.KIntegrals.get_jk"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_jk</span></code></a>(dm, **kwargs)</p></td>
+<td><p>Build the J and K matrices.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.get_k" title="momentGW.pbc.ints.KIntegrals.get_k"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_k</span></code></a>(dm[, basis, ewald])</p></td>
+<td><p>Build the K matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.get_veff" title="momentGW.pbc.ints.KIntegrals.get_veff"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_veff</span></code></a>(dm[, j, k])</p></td>
+<td><p>Build the effective potential.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.transform" title="momentGW.pbc.ints.KIntegrals.transform"><code class="xref py py-obj docutils literal notranslate"><span class="pre">transform</span></code></a>([do_Lpq, do_Lpx, do_Lia])</p></td>
+<td><p>Transform the integrals in-place.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.ints.KIntegrals.update_coeffs" title="momentGW.pbc.ints.KIntegrals.update_coeffs"><code class="xref py py-obj docutils literal notranslate"><span class="pre">update_coeffs</span></code></a>([mo_coeff_g, mo_coeff_w, mo_occ_w])</p></td>
+<td><p>Update the MO coefficients in-place for the Green's function and the screened Coulomb interaction.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.Lai">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lai</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.Lai" title="Link to this definition">¶</a></dt>
+<dd><p>Get the full uncompressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_cderi_from_thc">
+<span class="sig-name descname"><span class="pre">get_cderi_from_thc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_cderi_from_thc" title="Link to this definition">¶</a></dt>
+<dd><p>Build CDERIs using THC integrals imported from a h5py file.
+It must contain a ‘collocation_matrix’ and a ‘coulomb_matrix’.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_compression_metric">
+<span class="sig-name descname"><span class="pre">get_compression_metric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_compression_metric" title="Link to this definition">¶</a></dt>
+<dd><p>Return the compression metric.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>rot</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Rotation matrix into the compressed auxiliary space.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_ewald">
+<span class="sig-name descname"><span class="pre">get_ewald</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_ewald" title="Link to this definition">¶</a></dt>
+<dd><p>Build the Ewald exchange divergence matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix at each k-point.</p>
+</dd>
+<dt><strong>basis</strong><span class="classifier">str, optional</span></dt><dd><p>Basis in which to build the K matrix. One of
+<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>ew</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Ewald exchange divergence matrix at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_fock">
+<span class="sig-name descname"><span class="pre">get_fock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">h1e</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_fock" title="Link to this definition">¶</a></dt>
+<dd><p>Build the Fock matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix at each k-point.</p>
+</dd>
+<dt><strong>h1e</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Core Hamiltonian matrix at each k-point.</p>
+</dd>
+<dt><strong>**kwargs</strong><span class="classifier">dict, optional</span></dt><dd><p>Additional keyword arguments for <cite>get_jk</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>See <cite>get_jk</cite> for more information. The basis of <cite>h1e</cite> must be
+the same as <cite>dm</cite>.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_j">
+<span class="sig-name descname"><span class="pre">get_j</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_j" title="Link to this definition">¶</a></dt>
+<dd><p>Build the J matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix at each k-point.</p>
+</dd>
+<dt><strong>basis</strong><span class="classifier">str, optional</span></dt><dd><p>Basis in which to build the J matrix. One of
+<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p>
+</dd>
+<dt><strong>other</strong><span class="classifier">Integrals, optional</span></dt><dd><p>Integrals object for the ket side. Allows inheritence for
+mixed-spin evaluations. If <cite>None</cite>, use <cite>self</cite>. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>vj</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>J matrix.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>The contraction is
+<cite>J[p, q] = self[p, q] * other[r, s] * dm[r, s]</cite>, and the
+bases must reflect shared indices.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_jk">
+<span class="sig-name descname"><span class="pre">get_jk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_jk" title="Link to this definition">¶</a></dt>
+<dd><p>Build the J and K matrices.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>vj</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>J matrix at each k-point.</p>
+</dd>
+<dt><strong>vk</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>K matrix at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>See <cite>get_j</cite> and <cite>get_k</cite> for more information.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_k">
+<span class="sig-name descname"><span class="pre">get_k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_k" title="Link to this definition">¶</a></dt>
+<dd><p>Build the K matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix at each k-point.</p>
+</dd>
+<dt><strong>basis</strong><span class="classifier">str, optional</span></dt><dd><p>Basis in which to build the K matrix. One of
+<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>vk</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>K matrix at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>The contraction is
+<cite>K[p, q] = self[r, q] * self[p, r] * dm[q, s]</cite>, and the
+bases must reflect shared indices.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.get_veff">
+<span class="sig-name descname"><span class="pre">get_veff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.get_veff" title="Link to this definition">¶</a></dt>
+<dd><p>Build the effective potential.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>veff</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Effective potential at each k-point.</p>
+</dd>
+<dt><strong>j</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>J matrix at each k-point. If <cite>None</cite>, compute it. Default
+value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>k</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>K matrix at each k-point. If <cite>None</cite>, compute it. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>See <cite>get_jk</cite> for more information.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.madelung">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelung</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.madelung" title="Link to this definition">¶</a></dt>
+<dd><p>Return the Madelung constant for the lattice.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.naux">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.naux" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of auxiliary basis functions, after the
+compression.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.naux_full">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux_full</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.naux_full" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of auxiliary basis functions, before the
+compression.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.nmo">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.nmo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of MOs.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.nmo_g">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo_g</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.nmo_g" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of MOs for the Green’s function.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.nmo_w">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo_w</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.nmo_w" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of MOs for the screened Coulomb interaction.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.nocc">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.nocc" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of occupied MOs.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.nocc_w">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc_w</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.nocc_w" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of occupied MOs for the screened Coulomb
+interaction.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.nvir">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nvir</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.nvir" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of virtual MOs.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.nvir_w">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nvir_w</span></span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.nvir_w" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of virtual MOs for the screened Coulomb
+interaction.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.transform">
+<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">do_Lpq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lpx</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.transform" title="Link to this definition">¶</a></dt>
+<dd><p>Transform the integrals in-place.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>do_Lpq</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to compute the full <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array. Default
+value is <cite>True</cite> if <cite>store_full</cite> is <cite>True</cite>, <cite>False</cite>
+otherwise.</p>
+</dd>
+<dt><strong>do_Lpx</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to compute the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array.
+Default value is <cite>True</cite>.</p>
+</dd>
+<dt><strong>do_Lia</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to compute the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">occ,</span> <span class="pre">vir)</span></code> array.
+Default value is <cite>True</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.ints.KIntegrals.update_coeffs">
+<span class="sig-name descname"><span class="pre">update_coeffs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_coeff_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.ints.KIntegrals.update_coeffs" title="Link to this definition">¶</a></dt>
+<dd><p>Update the MO coefficients in-place for the Green’s function
+and the screened Coulomb interaction.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_coeff_g</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Coefficients corresponding to the Green’s function at each
+k-point. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_coeff_w</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Coefficients corresponding to the screened Coulomb
+interaction at each k-point. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_occ_w</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Occupations corresponding to the screened Coulomb
+interaction at each k-point. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>If <cite>mo_coeff_g</cite> is <cite>None</cite>, the Green’s function is assumed to
+remain in the basis in which it was originally defined, and
+vice-versa for <cite>mo_coeff_w</cite> and <cite>mo_occ_w</cite>. At least one of
+<cite>mo_coeff_g</cite> and <cite>mo_coeff_w</cite> must be provided.</p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
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+            
+  <section id="module-momentGW.pbc.kpts">
+<span id="momentgw-pbc-kpts-module"></span><h1>momentGW.pbc.kpts module<a class="headerlink" href="#module-momentGW.pbc.kpts" title="Link to this heading">¶</a></h1>
+<p>k-points helper utilities.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.kpts.</span></span><span class="sig-name descname"><span class="pre">KPoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cell</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wrap_around</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
+<p>Helper class for k-points.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>cell</strong><span class="classifier">pyscf.pbc.gto.Cell</span></dt><dd><p>Unit cell.</p>
+</dd>
+<dt><strong>kpts</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>K-points.</p>
+</dd>
+<dt><strong>tol</strong><span class="classifier">float, optional</span></dt><dd><p>Threshold for determining if two k-points are equal. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>wrap_around</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to wrap k-points around the first Brillouin zone. Default
+value is <cite>True</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><a class="reference internal" href="#momentGW.pbc.kpts.KPoints.T" title="momentGW.pbc.kpts.KPoints.T"><code class="xref py py-obj docutils literal notranslate"><span class="pre">T</span></code></a></dt><dd><p>Get the transpose of the k-points.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.kpts.KPoints.kmesh" title="momentGW.pbc.kpts.KPoints.kmesh"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kmesh</span></code></a></dt><dd><p>Guess the k-mesh.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.kpts.KPoints.tol_decimals" title="momentGW.pbc.kpts.KPoints.tol_decimals"><code class="xref py py-obj docutils literal notranslate"><span class="pre">tol_decimals</span></code></a></dt><dd><p>Convert the tolerance into a number of decimal places.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.kpts.KPoints.conserve" title="momentGW.pbc.kpts.KPoints.conserve"><code class="xref py py-obj docutils literal notranslate"><span class="pre">conserve</span></code></a>(ki, kj, kk)</p></td>
+<td><p>Get the index of the k-point that conserves momentum.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.kpts.KPoints.index" title="momentGW.pbc.kpts.KPoints.index"><code class="xref py py-obj docutils literal notranslate"><span class="pre">index</span></code></a>(kpt)</p></td>
+<td><p>Alias for <cite>member</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.kpts.KPoints.interpolate" title="momentGW.pbc.kpts.KPoints.interpolate"><code class="xref py py-obj docutils literal notranslate"><span class="pre">interpolate</span></code></a>(other, fk)</p></td>
+<td><p>Interpolate a function <cite>f</cite> from the current grid of k-points to those of <cite>other</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.kpts.KPoints.loop" title="momentGW.pbc.kpts.KPoints.loop"><code class="xref py py-obj docutils literal notranslate"><span class="pre">loop</span></code></a>(depth[, mpi])</p></td>
+<td><p>Iterate over all combinations of k-points up to a given depth.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.kpts.KPoints.loop_size" title="momentGW.pbc.kpts.KPoints.loop_size"><code class="xref py py-obj docutils literal notranslate"><span class="pre">loop_size</span></code></a>([depth])</p></td>
+<td><p>Return the size of <cite>loop</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.kpts.KPoints.member" title="momentGW.pbc.kpts.KPoints.member"><code class="xref py py-obj docutils literal notranslate"><span class="pre">member</span></code></a>(kpt)</p></td>
+<td><p>Find the index of the k-point in the k-point list.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.kpts.KPoints.translation_vectors" title="momentGW.pbc.kpts.KPoints.translation_vectors"><code class="xref py py-obj docutils literal notranslate"><span class="pre">translation_vectors</span></code></a>()</p></td>
+<td><p>Build translation vectors to construct supercell of which the gamma point is identical to the k-point mesh of the primitive cell.</p></td>
+</tr>
+</tbody>
+</table>
+<table class="docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><strong>get_abs_kpts</strong></p></td>
+<td></td>
+</tr>
+<tr class="row-even"><td><p><strong>get_scaled_kpts</strong></p></td>
+<td></td>
+</tr>
+<tr class="row-odd"><td><p><strong>hash_kpts</strong></p></td>
+<td></td>
+</tr>
+<tr class="row-even"><td><p><strong>is_zero</strong></p></td>
+<td></td>
+</tr>
+<tr class="row-odd"><td><p><strong>wrap_around</strong></p></td>
+<td></td>
+</tr>
+</tbody>
+</table>
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.T">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">T</span></span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.T" title="Link to this definition">¶</a></dt>
+<dd><p>Get the transpose of the k-points.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.conserve">
+<span class="sig-name descname"><span class="pre">conserve</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ki</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kk</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.conserve" title="Link to this definition">¶</a></dt>
+<dd><p>Get the index of the k-point that conserves momentum.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>ki, kj, kk</strong><span class="classifier">int</span></dt><dd><p>Indices of the k-points.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>kconserv</strong><span class="classifier">int</span></dt><dd><p>Index of the k-point that conserves momentum.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.get_abs_kpts">
+<span class="sig-name descname"><span class="pre">get_abs_kpts</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.get_abs_kpts" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.get_scaled_kpts">
+<span class="sig-name descname"><span class="pre">get_scaled_kpts</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.get_scaled_kpts" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.hash_kpts">
+<span class="sig-name descname"><span class="pre">hash_kpts</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.hash_kpts" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.index">
+<span class="sig-name descname"><span class="pre">index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpt</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.index" title="Link to this definition">¶</a></dt>
+<dd><p>Alias for <cite>member</cite>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>kpt</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>index</strong><span class="classifier">int</span></dt><dd><p>Index of the k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.interpolate">
+<span class="sig-name descname"><span class="pre">interpolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fk</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.interpolate" title="Link to this definition">¶</a></dt>
+<dd><p>Interpolate a function <cite>f</cite> from the current grid of k-points to
+those of <cite>other</cite>. Input must be in a localised basis, i.e. AOs.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>other</strong><span class="classifier">KPoints</span></dt><dd><p>The k-points to interpolate to.</p>
+</dd>
+<dt><strong>fk</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The function to interpolate, expressed on the current
+k-point grid. Must be a matrix-valued array expressed in
+k-space, <em>in a localised basis</em>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>f</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The interpolated function, expressed on the new k-point grid.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.is_zero">
+<span class="sig-name descname"><span class="pre">is_zero</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.is_zero" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.kmesh">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kmesh</span></span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.kmesh" title="Link to this definition">¶</a></dt>
+<dd><p>Guess the k-mesh.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>kmesh</strong><span class="classifier">list</span></dt><dd><p>Size of the k-mesh in each direction.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.loop">
+<span class="sig-name descname"><span class="pre">loop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">depth</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mpi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.loop" title="Link to this definition">¶</a></dt>
+<dd><p>Iterate over all combinations of k-points up to a given depth.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>depth</strong><span class="classifier">int</span></dt><dd><p>Depth of the loop.</p>
+</dd>
+<dt><strong>mpi</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to split the loop over MPI processes. Default value
+is <cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Yields<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>kpts</strong><span class="classifier">tuple</span></dt><dd><p>Tuple of k-point indices.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.loop_size">
+<span class="sig-name descname"><span class="pre">loop_size</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">depth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.loop_size" title="Link to this definition">¶</a></dt>
+<dd><p>Return the size of <cite>loop</cite>. Without MPI, this is equivalent to
+<cite>len(self)**depth</cite>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>depth</strong><span class="classifier">int, optional</span></dt><dd><p>Depth of the loop. Default value is <cite>1</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>size</strong><span class="classifier">int</span></dt><dd><p>Size of the loop.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.member">
+<span class="sig-name descname"><span class="pre">member</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpt</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.member" title="Link to this definition">¶</a></dt>
+<dd><p>Find the index of the k-point in the k-point list.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>kpt</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>index</strong><span class="classifier">int</span></dt><dd><p>Index of the k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.tol_decimals">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tol_decimals</span></span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.tol_decimals" title="Link to this definition">¶</a></dt>
+<dd><p>Convert the tolerance into a number of decimal places.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>tol_decimals</strong><span class="classifier">int</span></dt><dd><p>Number of decimal places.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.translation_vectors">
+<span class="sig-name descname"><span class="pre">translation_vectors</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.translation_vectors" title="Link to this definition">¶</a></dt>
+<dd><p>Build translation vectors to construct supercell of which the
+gamma point is identical to the k-point mesh of the primitive
+cell.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>r_vec_abs</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Translation vectors.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.KPoints.wrap_around">
+<span class="sig-name descname"><span class="pre">wrap_around</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.KPoints.wrap_around" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.pbc.kpts.allow_single_kpt">
+<span class="sig-prename descclassname"><span class="pre">momentGW.pbc.kpts.</span></span><span class="sig-name descname"><span class="pre">allow_single_kpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_is_kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.kpts.allow_single_kpt" title="Link to this definition">¶</a></dt>
+<dd><p>Decorate functions to allow <cite>kpts</cite> arguments to be passed as a single
+k-point.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>output_is_kpts</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether the output of the function is a k-point. Default value
+is <cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</section>
+
+
+          </div>
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+            
+  <section id="module-momentGW.pbc.qsgw">
+<span id="momentgw-pbc-qsgw-module"></span><h1>momentGW.pbc.qsgw module<a class="headerlink" href="#module-momentGW.pbc.qsgw" title="Link to this heading">¶</a></h1>
+<p>Spin-restricted quasiparticle self-consistent GW via self-energy moment
+constraints for periodic systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.qsgw.qsKGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.qsgw.</span></span><span class="sig-name descname"><span class="pre">qsKGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.qsgw.qsKGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a>, <a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW" title="momentGW.qsgw.qsGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">qsGW</span></code></a></p>
+<p>Spin-restricted quasiparticle self-consistent GW via self-energy
+moment constraints for periodic systems.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.pbc.scf.KSCF</span></dt><dd><p>PySCF periodic mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>fc</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, apply finite size corrections. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>max_cycle_qp</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations in the quasiparticle equation
+loop. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_qp</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the density matrix in
+the quasiparticle equation loop. Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_logical</strong><span class="classifier">callable, optional</span></dt><dd><p>Function that takes an iterable of booleans as input indicating
+whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite>,
+<cite>conv_tol_qp</cite> have been satisfied, respectively, and returns a
+boolean indicating overall convergence. For example, the
+function <cite>all</cite> requires both metrics to be met, and <cite>any</cite>
+requires just one. Default value is <cite>all</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>diis_space_qp</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space in the quasiparticle
+loop. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>eta</strong><span class="classifier">float, optional</span></dt><dd><p>Small value to regularise the self-energy. Default value is
+<cite>1e-1</cite>.</p>
+</dd>
+<dt><strong>srg</strong><span class="classifier">float, optional</span></dt><dd><p>If non-zero, use the similarity renormalisation group approach
+of Marie and Loos in place of the <cite>eta</cite> regularisation. For
+value recommendations refer to their paper (arXiv:2303.05984).
+Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>solver</strong><span class="classifier">BaseGW, optional</span></dt><dd><p>Solver to use to obtain the self-energy. Compatible with any
+<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p>
+</dd>
+<dt><strong>solver_options</strong><span class="classifier">dict, optional</span></dt><dd><p>Keyword arguments to pass to the solver. Default value is an
+empty <cite>dict</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">cell</span></code></dt><dd><p>Get the unit cell.</p>
+</dd>
+<dt><strong>compression</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Alias for <cite>self.cell</cite>.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.qsgw.qsKGW.name" title="momentGW.pbc.qsgw.qsKGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><strong>solver_options</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.qsgw.qsKGW.build_static_potential" title="momentGW.pbc.qsgw.qsKGW.build_static_potential"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_static_potential</span></code></a>(mo_energy, se)</p></td>
+<td><p>Build the static potential approximation to the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.qsgw.qsKGW.check_convergence" title="momentGW.pbc.qsgw.qsKGW.check_convergence"><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code></a>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nmo</span></code>([per_kpoint])</p></td>
+<td><p>Number of orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nocc</span></code>([per_kpoint])</p></td>
+<td><p>Number of occupied orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">interpolate</span></code>(mf, nmom_max)</p></td>
+<td><p>Interpolate the object to a new k-point grid, represented by a new mean-field object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.qsgw.qsKGW.project_basis" title="momentGW.pbc.qsgw.qsKGW.project_basis"><code class="xref py py-obj docutils literal notranslate"><span class="pre">project_basis</span></code></a>(matrix, ovlp, mo1, mo2)</p></td>
+<td><p>Project a matrix from one basis to another.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.qsgw.qsKGW.self_energy_to_moments" title="momentGW.pbc.qsgw.qsKGW.self_energy_to_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">self_energy_to_moments</span></code></a>(se, nmom_max)</p></td>
+<td><p>Return the hole and particle moments for a self-energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.qsgw.qsKGW.solver" title="momentGW.pbc.qsgw.qsKGW.solver"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solver</span></code></a></p></td>
+<td><p>alias of <a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a></p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.qsgw.qsKGW.build_static_potential">
+<span class="sig-name descname"><span class="pre">build_static_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.qsgw.qsKGW.build_static_potential" title="Link to this definition">¶</a></dt>
+<dd><p>Build the static potential approximation to the self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies at each k-point.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy to approximate at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se_qp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Static potential approximation to the self-energy at each
+k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.qsgw.qsKGW.check_convergence">
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.qsgw.qsKGW.check_convergence" title="Link to this definition">¶</a></dt>
+<dd><p>Check for convergence, and print a summary of changes.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies at each k-point.</p>
+</dd>
+<dt><strong>mo_energy_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies from the previous iteration at
+each k-point.</p>
+</dd>
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy at each k-point.</p>
+</dd>
+<dt><strong>th_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy from the previous
+iteration at each k-point.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy at each k-point.</p>
+</dd>
+<dt><strong>tp_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy from the previous
+iteration at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.qsgw.qsKGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.qsgw.qsKGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.qsgw.qsKGW.project_basis">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.qsgw.qsKGW.project_basis" title="Link to this definition">¶</a></dt>
+<dd><p>Project a matrix from one basis to another.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>matrix</strong><span class="classifier">numpy.ndarray or tuple of dyson.Lehmann</span></dt><dd><p>Matrix to project at each k-point. Can also be a tuple of
+<cite>dyson.Lehmann</cite> objects, in which case the <cite>couplings</cite>
+attributes are projected.</p>
+</dd>
+<dt><strong>ovlp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Overlap matrix in the shared (AO) basis at each k-point.</p>
+</dd>
+<dt><strong>mo1</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First basis, rotates from the shared (AO) basis into the
+basis of <cite>matrix</cite> at each k-point.</p>
+</dd>
+<dt><strong>mo2</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Second basis, rotates from the shared (AO) basis into the
+desired basis of the output at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>proj</strong><span class="classifier">numpy.ndarray or tuple of dyson.Lehmann</span></dt><dd><p>Matrix projected into the desired basis at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.qsgw.qsKGW.self_energy_to_moments">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.qsgw.qsKGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Return the hole and particle moments for a self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy to compute the moments of at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Hole moments at each k-point.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Particle moments at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.pbc.qsgw.qsKGW.solver">
+<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.pbc.qsgw.qsKGW.solver" title="Link to this definition">¶</a></dt>
+<dd><p>alias of <a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a></p>
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+  <section id="module-momentGW.pbc.rpa">
+<span id="momentgw-pbc-rpa-module"></span><h1>momentGW.pbc.rpa module<a class="headerlink" href="#module-momentGW.pbc.rpa" title="Link to this heading">¶</a></h1>
+<p>Construct RPA moments with periodic boundary conditions.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.rpa.</span></span><span class="sig-name descname"><span class="pre">dRPA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA" title="momentGW.pbc.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a>, <a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA" title="momentGW.rpa.dRPA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dRPA</span></code></a></p>
+<p>Compute the self-energy moments using dRPA and numerical integration
+with periodic boundary conditions.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseKGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">KIntegrals</span></dt><dd><p>Density-fitted integrals at each k-point.</p>
+</dd>
+<dt><strong>mo_energy</strong><span class="classifier">dict, optional</span></dt><dd><p>Molecular orbital energies. Keys are “g” and “w” for the Green’s
+function and screened Coulomb interaction, respectively.
+If <cite>None</cite>, use <cite>gw.mo_energy</cite> for both. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">dict, optional</span></dt><dd><p>Molecular orbital occupancies. Keys are “g” and “w” for the
+Green’s function and screened Coulomb interaction, respectively.
+If <cite>None</cite>, use <cite>gw.mo_occ</cite> for both. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>See <cite>momentGW.tda.dTDA.__init__</cite> for initialisation details and
+<cite>momentGW.tda.dTDA.kernel</cite> for calculation run details.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Attributes<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></dt><dd><p>Get the number of auxiliaries.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nov</span></code></dt><dd><p>Get the number of ov states in W.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moment_inv</span></code>()</p></td>
+<td><p>Build the first inverse (<cite>n=-1</cite>) moment of the density-density response.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.rpa.dRPA.build_dd_moments" title="momentGW.pbc.rpa.dRPA.build_dd_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moments</span></code></a>([integral])</p></td>
+<td><p>Build the moments of the density-density response.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moments_exact</span></code>()</p></td>
+<td><p>Build the exact moments of the density-density response.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dp_moments</span></code>()</p></td>
+<td><p>Build the moments of the dynamic polarizability for optical spectra calculations.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(moments_dd)</p></td>
+<td><p>Build the moments of the self-energy via convolution.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">convolve</span></code>(eta[, mo_energy_g, mo_occ_g])</p></td>
+<td><p>Handle the convolution of the moments of the Green's function and screened Coulomb interaction.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">estimate_error_clencur</span></code>(i4, i2[, imag_tol])</p></td>
+<td><p>Estimate the quadrature error for Clenshaw-Curtis quadrature.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.rpa.dRPA.eval_diag_main_integral" title="momentGW.pbc.rpa.dRPA.eval_diag_main_integral"><code class="xref py py-obj docutils literal notranslate"><span class="pre">eval_diag_main_integral</span></code></a>(quad, d, d_sq, ...)</p></td>
+<td><p>Evaluate the diagonal of the main integral.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.rpa.dRPA.eval_diag_offset_integral" title="momentGW.pbc.rpa.dRPA.eval_diag_offset_integral"><code class="xref py py-obj docutils literal notranslate"><span class="pre">eval_diag_offset_integral</span></code></a>(quad, d, diag_eri)</p></td>
+<td><p>Evaluate the diagonal of the offset integral.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.rpa.dRPA.eval_main_integral" title="momentGW.pbc.rpa.dRPA.eval_main_integral"><code class="xref py py-obj docutils literal notranslate"><span class="pre">eval_main_integral</span></code></a>(quad, d[, Lia])</p></td>
+<td><p>Evaluate the main integral.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.rpa.dRPA.eval_offset_integral" title="momentGW.pbc.rpa.dRPA.eval_offset_integral"><code class="xref py py-obj docutils literal notranslate"><span class="pre">eval_offset_integral</span></code></a>(quad, d[, Lia])</p></td>
+<td><p>Evaluate the offset integral.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">gen_clencur_quad_inf</span></code>([even])</p></td>
+<td><p>Generate quadrature points and weights for Clenshaw-Curtis quadrature over an <code class="docutils literal notranslate"><span class="pre">(-inf,</span> <span class="pre">+inf)</span></code>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">gen_gausslag_quad_semiinf</span></code>()</p></td>
+<td><p>Generate quadrature points and weights for Gauss-Laguerre quadrature over an <code class="docutils literal notranslate"><span class="pre">(0,</span> <span class="pre">+inf)</span></code>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_optimal_quad</span></code>(bare_quad, integrand, exact)</p></td>
+<td><p>Get the optimal quadrature.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.rpa.dRPA.integrate" title="momentGW.pbc.rpa.dRPA.integrate"><code class="xref py py-obj docutils literal notranslate"><span class="pre">integrate</span></code></a>()</p></td>
+<td><p>Optimise the quadrature and perform the integration for a given set of k-points for the zeroth moment.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>([exact])</p></td>
+<td><p>Run the polarizability calculation to compute moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_size</span></code>(n)</p></td>
+<td><p>Return the number of states in the current process for total size <cite>n</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_slice</span></code>(n)</p></td>
+<td><p>Return the start and end index for the current process for total size <cite>n</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.rpa.dRPA.optimise_main_quad" title="momentGW.pbc.rpa.dRPA.optimise_main_quad"><code class="xref py py-obj docutils literal notranslate"><span class="pre">optimise_main_quad</span></code></a>(d, diag_eri[, name])</p></td>
+<td><p>Optimise the grid spacing of Clenshaw-Curtis quadrature for the main integral.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.rpa.dRPA.optimise_offset_quad" title="momentGW.pbc.rpa.dRPA.optimise_offset_quad"><code class="xref py py-obj docutils literal notranslate"><span class="pre">optimise_offset_quad</span></code></a>(d, diag_eri[, name])</p></td>
+<td><p>Optimise the grid spacing of Gauss-Laguerre quadrature for the offset integral.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">rescale_quad</span></code>(bare_quad, a)</p></td>
+<td><p>Rescale quadrature for grid space <cite>a</cite>.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.build_dd_moments">
+<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integral</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.build_dd_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the density-density response.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integral</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Integral array, including the offset part. If <cite>None</cite>,
+calculate from scratch. Default is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.eval_diag_main_integral">
+<span class="sig-name descname"><span class="pre">eval_diag_main_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d_sq</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d_eri</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d_sq_eri</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.eval_diag_main_integral" title="Link to this definition">¶</a></dt>
+<dd><p>Evaluate the diagonal of the main integral.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>quad</strong><span class="classifier">tuple</span></dt><dd><p>The quadrature points and weights.</p>
+</dd>
+<dt><strong>d</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Orbital energy differences at each k-point.</p>
+</dd>
+<dt><strong>d_sq</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Orbital energy differences squared at each k-point.
+See “optimise_main_quad” for more details.</p>
+</dd>
+<dt><strong>d_eri</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Orbital energy differences times the diagonal of the
+ERIs at each k-point.
+See “optimise_main_quad” for more details.</p>
+</dd>
+<dt><strong>d_sq_eri</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Orbital energy differences times the diagonal of the ERIs plus
+the orbital energy differences at each k-point.
+See “optimise_main_quad” for more details.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>integral</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Main integral.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.eval_diag_offset_integral">
+<span class="sig-name descname"><span class="pre">eval_diag_offset_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diag_eri</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.eval_diag_offset_integral" title="Link to this definition">¶</a></dt>
+<dd><p>Evaluate the diagonal of the offset integral.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>quad</strong><span class="classifier">tuple</span></dt><dd><p>The quadrature points and weights.</p>
+</dd>
+<dt><strong>d</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Orbital energy differences at each k-point.</p>
+</dd>
+<dt><strong>diag_eri</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Diagonal of the ERIs at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>integral</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Offset integral.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.eval_main_integral">
+<span class="sig-name descname"><span class="pre">eval_main_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.eval_main_integral" title="Link to this definition">¶</a></dt>
+<dd><p>Evaluate the main integral.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>quad</strong><span class="classifier">tuple</span></dt><dd><p>The quadrature points and weights.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>integral</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Offset integral.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.eval_offset_integral">
+<span class="sig-name descname"><span class="pre">eval_offset_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.eval_offset_integral" title="Link to this definition">¶</a></dt>
+<dd><p>Evaluate the offset integral.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>quad</strong><span class="classifier">tuple</span></dt><dd><p>The quadrature points and weights.</p>
+</dd>
+<dt><strong>d</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Orbital energy differences at each k-point.</p>
+</dd>
+<dt><strong>Lia</strong><span class="classifier">dict of numpy.ndarray</span></dt><dd><p>Dict. with keys that are pairs of k-point indices (Nkpt, Nkpt)
+with an array of form (aux, W occ, W vir) at this k-point pair.
+The 1st Nkpt is defined by the difference between k-points and
+the second index’s kpoint. If <cite>None</cite>, use <cite>self.integrals.Lia</cite>.</p>
+</dd>
+<dt><strong>Liad</strong><span class="classifier">dict of numpy.ndarray</span></dt><dd><p>Product of Lia and the orbital energy differences at each
+k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>integral</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Offset integral.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.integrate">
+<span class="sig-name descname"><span class="pre">integrate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.integrate" title="Link to this definition">¶</a></dt>
+<dd><p>Optimise the quadrature and perform the integration for a given
+set of k-points for the zeroth moment.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integral</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Integral array, including the offset part.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.optimise_main_quad">
+<span class="sig-name descname"><span class="pre">optimise_main_quad</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diag_eri</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'main'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.optimise_main_quad" title="Link to this definition">¶</a></dt>
+<dd><p>Optimise the grid spacing of Clenshaw-Curtis quadrature for the
+main integral.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>d</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Orbital energy differences at each k-point.</p>
+</dd>
+<dt><strong>diag_eri</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Diagonal of the ERIs at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>points</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The quadrature points.</p>
+</dd>
+<dt><strong>weights</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The quadrature weights.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.rpa.dRPA.optimise_offset_quad">
+<span class="sig-name descname"><span class="pre">optimise_offset_quad</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diag_eri</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'main'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.rpa.dRPA.optimise_offset_quad" title="Link to this definition">¶</a></dt>
+<dd><p>Optimise the grid spacing of Gauss-Laguerre quadrature for the
+offset integral.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>d</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Orbital energy differences at each k-point.</p>
+</dd>
+<dt><strong>diag_eri</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Diagonal of the ERIs at each k-point.</p>
+</dd>
+<dt><strong>name</strong><span class="classifier">str, optional</span></dt><dd><p>Name of the integral. Default value is <cite>“main”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>points</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The quadrature points.</p>
+</dd>
+<dt><strong>weights</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The quadrature weights.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
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+            
+  <section id="module-momentGW.pbc.scgw">
+<span id="momentgw-pbc-scgw-module"></span><h1>momentGW.pbc.scgw module<a class="headerlink" href="#module-momentGW.pbc.scgw" title="Link to this heading">¶</a></h1>
+<p>Spin-restricted self-consistent GW via self-energy moment constraitns
+for periodic systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.scgw.scKGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.scgw.</span></span><span class="sig-name descname"><span class="pre">scKGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.scgw.scKGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a>, <a class="reference internal" href="momentGW.scgw.html#momentGW.scgw.scGW" title="momentGW.scgw.scGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">scGW</span></code></a></p>
+<p>Spin-restricted self-consistent GW via self-energy moment
+constraints for periodic systems.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.pbc.scf.KSCF</span></dt><dd><p>PySCF periodic mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>fc</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, apply finite size corrections. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>g0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>w0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the screened Coulomb interaction. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">cell</span></code></dt><dd><p>Get the unit cell.</p>
+</dd>
+<dt><strong>compression</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Alias for <cite>self.cell</cite>.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.scgw.scKGW.name" title="momentGW.pbc.scgw.scKGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.scgw.scKGW.check_convergence" title="momentGW.pbc.scgw.scKGW.check_convergence"><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code></a>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nmo</span></code>([per_kpoint])</p></td>
+<td><p>Number of orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nocc</span></code>([per_kpoint])</p></td>
+<td><p>Number of occupied orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">interpolate</span></code>(mf, nmom_max)</p></td>
+<td><p>Interpolate the object to a new k-point grid, represented by a new mean-field object.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.scgw.scKGW.remove_unphysical_poles" title="momentGW.pbc.scgw.scKGW.remove_unphysical_poles"><code class="xref py py-obj docutils literal notranslate"><span class="pre">remove_unphysical_poles</span></code></a>(gf)</p></td>
+<td><p>Remove unphysical poles from the Green's function to stabilise iterations, according to the threshold <cite>self.weight_tol</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.scgw.scKGW.check_convergence">
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.scgw.scKGW.check_convergence" title="Link to this definition">¶</a></dt>
+<dd><p>Check for convergence, and print a summary of changes.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies at each k-point.</p>
+</dd>
+<dt><strong>mo_energy_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies from the previous iteration at
+each k-point.</p>
+</dd>
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy at each k-point.</p>
+</dd>
+<dt><strong>th_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy from the previous
+iteration at each k-point.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy at each k-point.</p>
+</dd>
+<dt><strong>tp_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy from the previous
+iteration at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.scgw.scKGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.scgw.scKGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.scgw.scKGW.remove_unphysical_poles">
+<span class="sig-name descname"><span class="pre">remove_unphysical_poles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.scgw.scKGW.remove_unphysical_poles" title="Link to this definition">¶</a></dt>
+<dd><p>Remove unphysical poles from the Green’s function to stabilise
+iterations, according to the threshold <cite>self.weight_tol</cite>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf_out</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function at each k-point, with potentially fewer
+poles.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
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+          
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diff --git a/api/momentGW.pbc.tda.html b/api/momentGW.pbc.tda.html
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+            
+  <section id="module-momentGW.pbc.tda">
+<span id="momentgw-pbc-tda-module"></span><h1>momentGW.pbc.tda module<a class="headerlink" href="#module-momentGW.pbc.tda" title="Link to this heading">¶</a></h1>
+<p>Construct TDA moments with periodic boundary conditions.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.tda.</span></span><span class="sig-name descname"><span class="pre">dTDA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.tda.dTDA" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA" title="momentGW.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a></p>
+<p>Compute the self-energy moments using dTDA with periodic boundary
+conditions.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseKGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">KIntegrals</span></dt><dd><p>Density-fitted integrals at each k-point.</p>
+</dd>
+<dt><strong>mo_energy</strong><span class="classifier">dict, optional</span></dt><dd><p>Molecular orbital energies at each k-point. Keys are “g” and
+“w” for the Green’s function and screened Coulomb interaction,
+respectively. If <cite>None</cite>, use <cite>gw.mo_energy</cite> for both. Default
+value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">dict, optional</span></dt><dd><p>Molecular orbital occupancies at each k-point. Keys are “g”
+and “w” for the Green’s function and screened Coulomb
+interaction, respectively. If <cite>None</cite>, use <cite>gw.mo_occ</cite> for both.
+Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><a class="reference internal" href="#momentGW.pbc.tda.dTDA.kpts" title="momentGW.pbc.tda.dTDA.kpts"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></a></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></dt><dd><p>Get the number of auxiliaries.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.tda.dTDA.nkpts" title="momentGW.pbc.tda.dTDA.nkpts"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></a></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.tda.dTDA.nov" title="momentGW.pbc.tda.dTDA.nov"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nov</span></code></a></dt><dd><p>Get the number of ov states in W.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moment_inv</span></code>()</p></td>
+<td><p>Build the first inverse (<cite>n=-1</cite>) moment of the density-density response.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.tda.dTDA.build_dd_moments" title="momentGW.pbc.tda.dTDA.build_dd_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moments</span></code></a>()</p></td>
+<td><p>Build the moments of the density-density response.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dp_moments</span></code>()</p></td>
+<td><p>Build the moments of the dynamic polarizability for optical spectra calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.tda.dTDA.build_se_moments" title="momentGW.pbc.tda.dTDA.build_se_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code></a>(moments_dd)</p></td>
+<td><p>Build the moments of the self-energy via convolution.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.tda.dTDA.convolve" title="momentGW.pbc.tda.dTDA.convolve"><code class="xref py py-obj docutils literal notranslate"><span class="pre">convolve</span></code></a>(eta[, mo_energy_g, mo_occ_g])</p></td>
+<td><p>Handle the convolution of the moments of the Green's function and screened Coulomb interaction.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.tda.dTDA.kernel" title="momentGW.pbc.tda.dTDA.kernel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code></a>([exact])</p></td>
+<td><p>Run the polarizability calculation to compute moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_size</span></code>(n)</p></td>
+<td><p>Return the number of states in the current process for total size <cite>n</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_slice</span></code>(n)</p></td>
+<td><p>Return the start and end index for the current process for total size <cite>n</cite>.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA.build_dd_moments">
+<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.tda.dTDA.build_dd_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the density-density response.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moments</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA.build_se_moments">
+<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moments_dd</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.tda.dTDA.build_se_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the self-energy via convolution.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moments_dd</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy at each k-point.</p>
+</dd>
+<dt><strong>moments_vir</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA.convolve">
+<span class="sig-name descname"><span class="pre">convolve</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.tda.dTDA.convolve" title="Link to this definition">¶</a></dt>
+<dd><p>Handle the convolution of the moments of the Green’s function
+and screened Coulomb interaction.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>eta</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response partly transformed
+into moments of the screened Coulomb interaction at each
+k-point.</p>
+</dd>
+<dt><strong>mo_energy_g</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Energies of the Green’s function at each k-point. If
+<cite>None</cite>, use <cite>self.mo_energy_g</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_occ_g</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Occupancies of the Green’s function at each k-point. If
+<cite>None</cite>, use <cite>self.mo_occ_g</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy at each k-point.</p>
+</dd>
+<dt><strong>moments_vir</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA.kernel">
+<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exact</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.tda.dTDA.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Run the polarizability calculation to compute moments of the
+self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>exact</strong><span class="classifier">bool, optional</span></dt><dd><p>Has no effect and is only present for compatibility with
+<cite>dRPA</cite>. Default value is <cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy at each k-point.</p>
+</dd>
+<dt><strong>moments_vir</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA.kpts">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpts</span></span><a class="headerlink" href="#momentGW.pbc.tda.dTDA.kpts" title="Link to this definition">¶</a></dt>
+<dd><p>Get the k-points.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA.nkpts">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nkpts</span></span><a class="headerlink" href="#momentGW.pbc.tda.dTDA.nkpts" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of k-points.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.tda.dTDA.nov">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nov</span></span><a class="headerlink" href="#momentGW.pbc.tda.dTDA.nov" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of ov states in W.</p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
+      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
+        <div class="sphinxsidebarwrapper">
+<h1 class="logo"><a href="../index.html">momentGW</a></h1>
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+
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+<h3>Related Topics</h3>
+<ul>
+  <li><a href="../index.html">Documentation overview</a><ul>
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diff --git a/api/momentGW.pbc.thc.html b/api/momentGW.pbc.thc.html
new file mode 100644
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--- /dev/null
+++ b/api/momentGW.pbc.thc.html
@@ -0,0 +1,432 @@
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+  <section id="module-momentGW.pbc.thc">
+<span id="momentgw-pbc-thc-module"></span><h1>momentGW.pbc.thc module<a class="headerlink" href="#module-momentGW.pbc.thc" title="Link to this heading">¶</a></h1>
+<p>Tensor hyper-contraction with periodic boundary conditions.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.thc.KIntegrals">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.thc.</span></span><span class="sig-name descname"><span class="pre">KIntegrals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_df</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">store_full</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.KIntegrals" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.thc.html#momentGW.thc.Integrals" title="momentGW.thc.Integrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">Integrals</span></code></a>, <a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals" title="momentGW.pbc.ints.KIntegrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">KIntegrals</span></code></a></p>
+<p>Container for the tensor-hypercontracted integrals required for GW
+methods with periodic boundary conditions.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>with_df</strong><span class="classifier">pyscf.pbc.df.DF</span></dt><dd><p>Density fitting object.</p>
+</dd>
+<dt><strong>mo_coeff</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital coefficients at each k-point.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital occupations at each k-point.</p>
+</dd>
+<dt><strong>file_path</strong><span class="classifier">str, optional</span></dt><dd><p>Path to the HDF5 file containing the integrals. Default value is
+<cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">La</span></code></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> array.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lai</span></code></dt><dd><p>Get the full uncompressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Li</span></code></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ)</span></code> array.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lia</span></code></dt><dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lp</span></code></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO)</span></code> array.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lpq</span></code></dt><dd><p>Get the full uncompressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lpx</span></code></dt><dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">G)</span></code> integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lx</span></code></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO)</span></code> array.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">coll</span></code></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO)</span></code> collocation array.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">cou</span></code></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">aux)</span></code> Coulomb array.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">dtype</span></code></dt><dd><p>Get the dtype of the integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">is_bare</span></code></dt><dd><p>Get a boolean flag indicating whether the integrals have no self-consistencies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">madelung</span></code></dt><dd><p>Return the Madelung constant for the lattice.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_g</span></code></dt><dd><p>Get the MO coefficients for the Green’s function.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_w</span></code></dt><dd><p>Get the MO coefficients for the screened Coulomb interaction.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_w</span></code></dt><dd><p>Get the MO occupation numbers for the screened Coulomb interaction.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of AOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.thc.KIntegrals.naux" title="momentGW.pbc.thc.KIntegrals.naux"><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></a></dt><dd><p>Get the number of auxiliary basis functions.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux_full</span></code></dt><dd><p>Get the number of auxiliary basis functions, before the compression.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.thc.KIntegrals.nkpts" title="momentGW.pbc.thc.KIntegrals.nkpts"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></a></dt><dd><p>Get the number of k-points</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo_g</span></code></dt><dd><p>Get the number of MOs for the Green’s function.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo_w</span></code></dt><dd><p>Get the number of MOs for the screened Coulomb interaction.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc_w</span></code></dt><dd><p>Get the number of occupied MOs for the screened Coulomb interaction.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nvir</span></code></dt><dd><p>Get the number of virtual MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nvir_w</span></code></dt><dd><p>Get the number of virtual MOs for the screened Coulomb interaction.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_cderi_from_thc</span></code>()</p></td>
+<td><p>Build CDERIs using THC integrals imported from a h5py file.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_compression_metric</span></code>()</p></td>
+<td><p>Return the compression metric - not currently used in THC.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_ewald</span></code>(dm[, basis])</p></td>
+<td><p>Build the Ewald exchange divergence matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_fock</span></code>(dm, h1e, **kwargs)</p></td>
+<td><p>Build the Fock matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.thc.KIntegrals.get_j" title="momentGW.pbc.thc.KIntegrals.get_j"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_j</span></code></a>(dm[, basis])</p></td>
+<td><p>Build the J matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_jk</span></code>(dm, **kwargs)</p></td>
+<td><p>Build the J and K matrices.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.thc.KIntegrals.get_k" title="momentGW.pbc.thc.KIntegrals.get_k"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_k</span></code></a>(dm[, basis])</p></td>
+<td><p>Build the K matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_veff</span></code>(dm[, j, k])</p></td>
+<td><p>Build the effective potential.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.thc.KIntegrals.import_thc_components" title="momentGW.pbc.thc.KIntegrals.import_thc_components"><code class="xref py py-obj docutils literal notranslate"><span class="pre">import_thc_components</span></code></a>()</p></td>
+<td><p>Import a HDF5 file containing a dictionary.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.thc.KIntegrals.transform" title="momentGW.pbc.thc.KIntegrals.transform"><code class="xref py py-obj docutils literal notranslate"><span class="pre">transform</span></code></a>([do_Lpq, do_Lpx, do_Lia])</p></td>
+<td><p>Transform the integrals in-place.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">update_coeffs</span></code>([mo_coeff_g, mo_coeff_w, mo_occ_w])</p></td>
+<td><p>Update the MO coefficients in-place for the Green's function and the screened Coulomb interaction.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.thc.KIntegrals.get_j">
+<span class="sig-name descname"><span class="pre">get_j</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.KIntegrals.get_j" title="Link to this definition">¶</a></dt>
+<dd><p>Build the J matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix at each k-point.</p>
+</dd>
+<dt><strong>basis</strong><span class="classifier">str, optional</span></dt><dd><p>Basis in which to build the J matrix. One of
+<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>vj</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>J matrix at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>The basis of <cite>dm</cite> must be the same as <cite>basis</cite>.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.thc.KIntegrals.get_k">
+<span class="sig-name descname"><span class="pre">get_k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.KIntegrals.get_k" title="Link to this definition">¶</a></dt>
+<dd><p>Build the K matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix at each k-point.</p>
+</dd>
+<dt><strong>basis</strong><span class="classifier">str, optional</span></dt><dd><p>Basis in which to build the K matrix. One of
+<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>vk</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>K matrix at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>The basis of <cite>dm</cite> must be the same as <cite>basis</cite>.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.thc.KIntegrals.import_thc_components">
+<span class="sig-name descname"><span class="pre">import_thc_components</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.KIntegrals.import_thc_components" title="Link to this definition">¶</a></dt>
+<dd><p>Import a HDF5 file containing a dictionary. The keys
+<cite>“collocation_matrix”</cite> and a <cite>“coulomb_matrix”</cite> must exist, with
+shapes <code class="docutils literal notranslate"><span class="pre">(MO,</span> <span class="pre">aux)</span></code> and <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">aux)</span></code>, respectively.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.thc.KIntegrals.naux">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.pbc.thc.KIntegrals.naux" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of auxiliary basis functions.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.thc.KIntegrals.nkpts">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nkpts</span></span><a class="headerlink" href="#momentGW.pbc.thc.KIntegrals.nkpts" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of k-points</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.thc.KIntegrals.transform">
+<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">do_Lpq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lpx</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.KIntegrals.transform" title="Link to this definition">¶</a></dt>
+<dd><p>Transform the integrals in-place.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>do_Lpq</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array is required. In THC,
+this requires the <cite>Lp</cite> array. Default value is <cite>True</cite>.</p>
+</dd>
+<dt><strong>do_Lpx</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array is required. In THC,
+this requires the <cite>Lx</cite> array. Default value is <cite>True</cite>.</p>
+</dd>
+<dt><strong>do_Lia</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">occ,</span> <span class="pre">vir)</span></code> array is required. In THC,
+this requires the <cite>Li</cite> and <cite>La</cite> arrays. Default value is
+<cite>True</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.thc.dTDA">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.thc.</span></span><span class="sig-name descname"><span class="pre">dTDA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.dTDA" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.thc.html#momentGW.thc.dTDA" title="momentGW.thc.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a>, <a class="reference internal" href="momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA" title="momentGW.pbc.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a></p>
+<p>Compute the self-energy moments using dTDA with tensor
+hyper-contraction and periodic boundary conditions.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseKGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">KIntegrals</span></dt><dd><p>Density-fitted integrals.</p>
+</dd>
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray or tuple of numpy.ndarray, optional</span></dt><dd><p>Molecular orbital energies at each k-point. If a tuple is passed,
+the first element corresponds to the Green’s function basis and
+the second to the screened Coulomb interaction. Default value is
+that of <cite>gw.mo_energy</cite>.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">numpy.ndarray or tuple of numpy.ndarray, optional</span></dt><dd><p>Molecular orbital occupancies at each k-point. If a tuple is
+passed, the first element corresponds to the Green’s function basis
+and the second to the screened Coulomb interaction. Default value
+is that of <cite>gw.mo_occ</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">La</span></code></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> array.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Li</span></code></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ)</span></code> array.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">cou</span></code></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">aux)</span></code> Coulomb array.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></dt><dd><p>Get the number of auxiliaries.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nov</span></code></dt><dd><p>Get the number of ov states in W.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moment_inv</span></code>()</p></td>
+<td><p>Build the first inverse (<cite>n=-1</cite>) moment of the density-density response.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.thc.dTDA.build_dd_moments" title="momentGW.pbc.thc.dTDA.build_dd_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moments</span></code></a>()</p></td>
+<td><p>Build the moments of the density-density response.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dp_moments</span></code>()</p></td>
+<td><p>Build the moments of the dynamic polarizability for optical spectra calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.thc.dTDA.build_se_moments" title="momentGW.pbc.thc.dTDA.build_se_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code></a>(zeta)</p></td>
+<td><p>Build the moments of the self-energy via convolution.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">convolve</span></code>(eta[, mo_energy_g, mo_occ_g])</p></td>
+<td><p>Handle the convolution of the moments of the Green's function and screened Coulomb interaction.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>([exact])</p></td>
+<td><p>Run the polarizability calculation to compute moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_size</span></code>(n)</p></td>
+<td><p>Return the number of states in the current process for total size <cite>n</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_slice</span></code>(n)</p></td>
+<td><p>Return the start and end index for the current process for total size <cite>n</cite>.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.thc.dTDA.build_dd_moments">
+<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.dTDA.build_dd_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the density-density response.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moments</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>Unlike the standard <cite>momentGW.tda</cite> implementation, this method
+scales as <span class="math notranslate nohighlight">\(O(N^3)\)</span> with system size instead of
+<span class="math notranslate nohighlight">\(O(N^4)\)</span>.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.thc.dTDA.build_se_moments">
+<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zeta</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.thc.dTDA.build_se_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the self-energy via convolution.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>zeta</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy at each k-point.</p>
+</dd>
+<dt><strong>moments_vir</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy at each k-point.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
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+      |
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diff --git a/api/momentGW.pbc.uhf.base.html b/api/momentGW.pbc.uhf.base.html
new file mode 100644
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+<!DOCTYPE html>
+
+<html lang="en" data-content_root="../">
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+    <meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />
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+    <title>momentGW.pbc.uhf.base module &#8212; momentGW  documentation</title>
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+            
+  <section id="module-momentGW.pbc.uhf.base">
+<span id="momentgw-pbc-uhf-base-module"></span><h1>momentGW.pbc.uhf.base module<a class="headerlink" href="#module-momentGW.pbc.uhf.base" title="Link to this heading">¶</a></h1>
+<p>Base class for moment-constrained GW solvers with periodic boundary
+conditions and unrestricted references.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.base.BaseKUGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.base.</span></span><span class="sig-name descname"><span class="pre">BaseKUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.base.BaseKUGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW" title="momentGW.pbc.base.BaseKGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseKGW</span></code></a>, <a class="reference internal" href="momentGW.uhf.base.html#momentGW.uhf.base.BaseUGW" title="momentGW.uhf.base.BaseUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseUGW</span></code></a></p>
+<p>Base class for moment-constrained GW solvers for periodic systems
+with unrestricted references.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.pbc.scf.KSCF</span></dt><dd><p>PySCF periodic mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.pbc.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>fc</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, apply finite size corrections. Default value is
+<cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">cell</span></code></dt><dd><p>Get the unit cell.</p>
+</dd>
+<dt><strong>compression</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Alias for <cite>self.cell</cite>.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></dt><dd><p>Abstract property for the solver name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Abstract method for getting the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(*args, **kwargs)</p></td>
+<td><p>Abstract method for building the self-energy moments.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(*args, **kwargs)</p></td>
+<td><p>Abstract method for building the static self-energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nmo</span></code>([per_kpoint])</p></td>
+<td><p>Number of orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nocc</span></code>([per_kpoint])</p></td>
+<td><p>Number of occupied orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(*args, **kwargs)</p></td>
+<td><p>Abstract method for solving the Dyson equation.</p></td>
+</tr>
+</tbody>
+</table>
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
+      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
+        <div class="sphinxsidebarwrapper">
+<h1 class="logo"><a href="../index.html">momentGW</a></h1>
+
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+<h3>Related Topics</h3>
+<ul>
+  <li><a href="../index.html">Documentation overview</a><ul>
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+      |
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+          rel="nofollow">Page source</a>
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diff --git a/api/momentGW.pbc.uhf.evgw.html b/api/momentGW.pbc.uhf.evgw.html
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+    <title>momentGW.pbc.uhf.evgw module &#8212; momentGW  documentation</title>
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+            
+  <section id="module-momentGW.pbc.uhf.evgw">
+<span id="momentgw-pbc-uhf-evgw-module"></span><h1>momentGW.pbc.uhf.evgw module<a class="headerlink" href="#module-momentGW.pbc.uhf.evgw" title="Link to this heading">¶</a></h1>
+<p>Spin-unrestricted eigenvalue self-consistent GW via self-energy moment
+constraints for periodic systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.evgw.evKUGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.evgw.</span></span><span class="sig-name descname"><span class="pre">evKUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.evgw.evKUGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW" title="momentGW.pbc.uhf.gw.KUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KUGW</span></code></a>, <a class="reference internal" href="momentGW.pbc.evgw.html#momentGW.pbc.evgw.evKGW" title="momentGW.pbc.evgw.evKGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">evKGW</span></code></a>, <a class="reference internal" href="momentGW.uhf.evgw.html#momentGW.uhf.evgw.evUGW" title="momentGW.uhf.evgw.evUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">evUGW</span></code></a></p>
+<p>Spin-unrestricted eigenvalue self-consistent GW via self-energy
+moment constraints for periodic systems.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.pbc.scf.KSCF</span></dt><dd><p>PySCF periodic mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>fc</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, apply finite size corrections. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>g0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>w0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the screened Coulomb interaction. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_logical</strong><span class="classifier">callable, optional</span></dt><dd><p>Function that takes an iterable of booleans as input indicating
+whether the individual <cite>conv_tol</cite> and <cite>conv_tol_moms</cite> have been
+satisfied, respectively, and returns a boolean indicating
+overall convergence. For example, the function <cite>all</cite> requires
+both metrics to be met, and <cite>any</cite> requires just one. Default
+value is <cite>all</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>weight_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Threshold in physical weight of Green’s function poles, below
+which they are considered zero. Default value is <cite>1e-11</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">cell</span></code></dt><dd><p>Get the unit cell.</p>
+</dd>
+<dt><strong>compression</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Alias for <cite>self.cell</cite>.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.uhf.evgw.evKUGW.name" title="momentGW.pbc.uhf.evgw.evKUGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.evgw.evKUGW.check_convergence" title="momentGW.pbc.uhf.evgw.evKUGW.check_convergence"><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code></a>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nmo</span></code>([per_kpoint])</p></td>
+<td><p>Number of orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nocc</span></code>([per_kpoint])</p></td>
+<td><p>Number of occupied orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">interpolate</span></code>(mf, nmom_max)</p></td>
+<td><p>Interpolate the object to a new k-point grid, represented by a new mean-field object.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.evgw.evKUGW.remove_unphysical_poles" title="momentGW.pbc.uhf.evgw.evKUGW.remove_unphysical_poles"><code class="xref py py-obj docutils literal notranslate"><span class="pre">remove_unphysical_poles</span></code></a>(gf)</p></td>
+<td><p>Remove unphysical poles from the Green's function to stabilise iterations, according to the threshold <cite>self.weight_tol</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.evgw.evKUGW.check_convergence">
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.evgw.evKUGW.check_convergence" title="Link to this definition">¶</a></dt>
+<dd><p>Check for convergence, and print a summary of changes.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies at each k-point for each spin
+channel.</p>
+</dd>
+<dt><strong>mo_energy_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies from the previous iteration at
+each k-point for each spin channel.</p>
+</dd>
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy at each k-point for
+each spin channel.</p>
+</dd>
+<dt><strong>th_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy from the previous
+iteration at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy at each k-point for each
+spin channel.</p>
+</dd>
+<dt><strong>tp_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy from the previous
+iteration at each k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.evgw.evKUGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.uhf.evgw.evKUGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.evgw.evKUGW.remove_unphysical_poles">
+<span class="sig-name descname"><span class="pre">remove_unphysical_poles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.evgw.evKUGW.remove_unphysical_poles" title="Link to this definition">¶</a></dt>
+<dd><p>Remove unphysical poles from the Green’s function to stabilise
+iterations, according to the threshold <cite>self.weight_tol</cite>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of tuple of dyson.Lehmann</span></dt><dd><p>Green’s function at each k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf_out</strong><span class="classifier">tuple of tuple of dyson.Lehmann</span></dt><dd><p>Green’s function at each k-point for each spin channel, with
+potentially fewer poles.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
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+  <section id="module-momentGW.pbc.uhf.fock">
+<span id="momentgw-pbc-uhf-fock-module"></span><h1>momentGW.pbc.uhf.fock module<a class="headerlink" href="#module-momentGW.pbc.uhf.fock" title="Link to this heading">¶</a></h1>
+<p>Fock matrix and static self-energy parts with periodic boundary
+conditions and unrestricted references.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.fock.</span></span><span class="sig-name descname"><span class="pre">FockLoop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop" title="momentGW.pbc.fock.FockLoop"><code class="xref py py-class docutils literal notranslate"><span class="pre">FockLoop</span></code></a></p>
+<p>Self-consistent loop for the density matrix via the Hartree–Fock
+self-consistent field for spin-unrestricted periodic systems.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseKUGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">tuple of tuple of dyson.Lehmann, optional</span></dt><dd><p>Initial Green’s function object at each k-point for each spin
+channel. If <cite>None</cite>, use <cite>gw.init_gf()</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of tuple of dyson.Lehmann, optional</span></dt><dd><p>Initial self-energy object at each k-point for each spin
+channel. If passed, use as dynamic part of the self-energy. If
+<cite>None</cite>, self-energy is assumed to be static and fully defined by
+the Fock matrix. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>fock_diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>DIIS space size for the Fock matrix. Default value is <cite>10</cite>.</p>
+</dd>
+<dt><strong>fock_diis_min_space</strong><span class="classifier">int, optional</span></dt><dd><p>Minimum DIIS space size for the Fock matrix. Default value is
+<cite>1</cite>.</p>
+</dd>
+<dt><strong>conv_tol_nelec</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence tolerance for the number of electrons. Default
+value is <cite>1e-6</cite>.</p>
+</dd>
+<dt><strong>conv_tol_rdm1</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence tolerance for the density matrix. Default value is
+<cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>max_cycle_inner</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of inner iterations. Default value is <cite>100</cite>.</p>
+</dd>
+<dt><strong>max_cycle_outer</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of outer iterations. Default value is <cite>20</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">h1e</span></code></dt><dd><p>Get the core Hamiltonian.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></dt><dd><p>Get the k-points object.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the MO coefficients.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.uhf.fock.FockLoop.naux" title="momentGW.pbc.uhf.fock.FockLoop.naux"><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></a></dt><dd><p>Get the number of auxiliary states.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.uhf.fock.FockLoop.nelec" title="momentGW.pbc.uhf.fock.FockLoop.nelec"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nelec</span></code></a></dt><dd><p>Get the number of electrons.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.uhf.fock.FockLoop.nqmo" title="momentGW.pbc.uhf.fock.FockLoop.nqmo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nqmo</span></code></a></dt><dd><p>Get the number of quasiparticle MOs.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.fock.FockLoop.auxiliary_shift" title="momentGW.pbc.uhf.fock.FockLoop.auxiliary_shift"><code class="xref py py-obj docutils literal notranslate"><span class="pre">auxiliary_shift</span></code></a>(fock[, se])</p></td>
+<td><p>Optimise a shift in the auxiliary energies to best satisfy the electron number.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_fock</span></code>(integrals, rdm1[, h1e])</p></td>
+<td><p>Get the Fock matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.fock.FockLoop.kernel" title="momentGW.pbc.uhf.fock.FockLoop.kernel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code></a>([integrals])</p></td>
+<td><p>Driver for the Fock loop.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.fock.FockLoop.search_chempot" title="momentGW.pbc.uhf.fock.FockLoop.search_chempot"><code class="xref py py-obj docutils literal notranslate"><span class="pre">search_chempot</span></code></a>([gf])</p></td>
+<td><p>Search for a chemical potential for a given Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.fock.FockLoop.solve_dyson" title="momentGW.pbc.uhf.fock.FockLoop.solve_dyson"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code></a>(fock[, se])</p></td>
+<td><p>Solve the Dyson equation for a given Fock matrix.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop.auxiliary_shift">
+<span class="sig-name descname"><span class="pre">auxiliary_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop.auxiliary_shift" title="Link to this definition">¶</a></dt>
+<dd><p>Optimise a shift in the auxiliary energies to best satisfy the
+electron number.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of tuple of dyson.Lehmann, optional</span></dt><dd><p>Self-energy at each k-point for each spin channel. If
+<cite>None</cite>, use <cite>self.se</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">tuple of tuple of dyson.Lehmann</span></dt><dd><p>Self-energy at each k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
+<cite>None</cite>), this method returns <cite>None</cite>.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop.kernel">
+<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Driver for the Fock loop.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">KUIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>converged</strong><span class="classifier">bool</span></dt><dd><p>Whether the loop has converged.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">tuple of tuple of dyson.Lehmann</span></dt><dd><p>Green’s function object at each k-point for each spin
+channel.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of tuple of dyson.Lehmann</span></dt><dd><p>Self-energy object at each k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop.naux">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop.naux" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of auxiliary states.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop.nelec">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelec</span></span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop.nelec" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of electrons.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop.nqmo">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nqmo</span></span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop.nqmo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of quasiparticle MOs.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop.search_chempot">
+<span class="sig-name descname"><span class="pre">search_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop.search_chempot" title="Link to this definition">¶</a></dt>
+<dd><p>Search for a chemical potential for a given Green’s function.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Green’s function for each spin channel. If <cite>None</cite>, use
+<cite>self.gf</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>chempot</strong><span class="classifier">tuple of float</span></dt><dd><p>Chemical potential for each spin channel.</p>
+</dd>
+<dt><strong>nerr</strong><span class="classifier">tuple of float</span></dt><dd><p>Error in the number of electrons for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop.solve_dyson">
+<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop.solve_dyson" title="Link to this definition">¶</a></dt>
+<dd><p>Solve the Dyson equation for a given Fock matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Self-energy at each k-point. If <cite>None</cite>, use <cite>self.se</cite>.
+Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function at each k-point.</p>
+</dd>
+<dt><strong>nerr</strong><span class="classifier">float</span></dt><dd><p>Error in the number of electrons.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
+<cite>None</cite>), this method simply diagonalises the Fock matrix and
+returns the Lehmann representation of the resulting zeroth-order
+Green’s function.</p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
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+            
+  <section id="module-momentGW.pbc.uhf.fsgw">
+<span id="momentgw-pbc-uhf-fsgw-module"></span><h1>momentGW.pbc.uhf.fsgw module<a class="headerlink" href="#module-momentGW.pbc.uhf.fsgw" title="Link to this heading">¶</a></h1>
+<p>Spin-unrestricted Fock matrix self-consistent GW via self-energy moment
+constraints for periodic systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.fsgw.fsKUGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.fsgw.</span></span><span class="sig-name descname"><span class="pre">fsKUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fsgw.fsKUGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW" title="momentGW.pbc.uhf.gw.KUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KUGW</span></code></a>, <a class="reference internal" href="momentGW.pbc.fsgw.html#momentGW.pbc.fsgw.fsKGW" title="momentGW.pbc.fsgw.fsKGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">fsKGW</span></code></a>, <a class="reference internal" href="momentGW.uhf.fsgw.html#momentGW.uhf.fsgw.fsUGW" title="momentGW.uhf.fsgw.fsUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">fsUGW</span></code></a></p>
+<p>Spin-unrestricted Fock matrix self-consistent GW via self-energy
+moment constraints for periodic systems.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.pbc.scf.KSCF</span></dt><dd><p>PySCF periodic mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>fc</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, apply finite size corrections. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_logical</strong><span class="classifier">callable, optional</span></dt><dd><p>Function that takes an iterable of booleans as input indicating
+whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite> have been
+satisfied, respectively, and returns a boolean indicating
+overall convergence. For example, the function <cite>all</cite> requires
+both metrics to be met, and <cite>any</cite> requires just one. Default
+value is <cite>all</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>solver</strong><span class="classifier">BaseGW, optional</span></dt><dd><p>Solver to use to obtain the self-energy. Compatible with any
+<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p>
+</dd>
+<dt><strong>solver_options</strong><span class="classifier">dict, optional</span></dt><dd><p>Keyword arguments to pass to the solver. Default value is an
+empty <cite>dict</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">cell</span></code></dt><dd><p>Get the unit cell.</p>
+</dd>
+<dt><strong>compression</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Alias for <cite>self.cell</cite>.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.uhf.fsgw.fsKUGW.name" title="momentGW.pbc.uhf.fsgw.fsKUGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.fsgw.fsKUGW.check_convergence" title="momentGW.pbc.uhf.fsgw.fsKUGW.check_convergence"><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code></a>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nmo</span></code>([per_kpoint])</p></td>
+<td><p>Number of orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nocc</span></code>([per_kpoint])</p></td>
+<td><p>Number of occupied orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">interpolate</span></code>(mf, nmom_max)</p></td>
+<td><p>Interpolate the object to a new k-point grid, represented by a new mean-field object.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.fsgw.fsKUGW.project_basis" title="momentGW.pbc.uhf.fsgw.fsKUGW.project_basis"><code class="xref py py-obj docutils literal notranslate"><span class="pre">project_basis</span></code></a>(matrix, ovlp, mo1, mo2)</p></td>
+<td><p>Project a matrix from one basis to another.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.fsgw.fsKUGW.self_energy_to_moments" title="momentGW.pbc.uhf.fsgw.fsKUGW.self_energy_to_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">self_energy_to_moments</span></code></a>(se, nmom_max)</p></td>
+<td><p>Return the hole and particle moments for a self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.fsgw.fsKUGW.solver" title="momentGW.pbc.uhf.fsgw.fsKUGW.solver"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solver</span></code></a></p></td>
+<td><p>alias of <a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW" title="momentGW.pbc.uhf.gw.KUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KUGW</span></code></a></p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.fsgw.fsKUGW.check_convergence">
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fsgw.fsKUGW.check_convergence" title="Link to this definition">¶</a></dt>
+<dd><p>Check for convergence, and print a summary of changes.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies at each k-point for each spin
+channel.</p>
+</dd>
+<dt><strong>mo_energy_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies from the previous iteration at
+each k-point for each spin channel.</p>
+</dd>
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy at each k-point for
+each spin channel.</p>
+</dd>
+<dt><strong>th_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy from the previous
+iteration at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy at each k-point for each
+spin channel.</p>
+</dd>
+<dt><strong>tp_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy from the previous
+iteration at each k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.fsgw.fsKUGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.uhf.fsgw.fsKUGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.fsgw.fsKUGW.project_basis">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fsgw.fsKUGW.project_basis" title="Link to this definition">¶</a></dt>
+<dd><p>Project a matrix from one basis to another.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>matrix</strong><span class="classifier">numpy.ndarray or tuple of dyson.Lehmann</span></dt><dd><p>Matrix to project at each k-point for each spin channel. Can
+also be a tuple of <cite>dyson.Lehmann</cite> objects, in which case the
+<cite>couplings</cite> attributes are projected.</p>
+</dd>
+<dt><strong>ovlp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Overlap matrix in the shared (AO) basis at each k-point.</p>
+</dd>
+<dt><strong>mo1</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First basis, rotates from the shared (AO) basis into the
+basis of <cite>matrix</cite> at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>mo2</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Second basis, rotates from the shared (AO) basis into the
+desired basis of the output at each k-point for each spin
+channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>proj</strong><span class="classifier">numpy.ndarray or tuple of dyson.Lehmann</span></dt><dd><p>Matrix projected into the desired basis at each k-point
+for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.fsgw.fsKUGW.self_energy_to_moments">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fsgw.fsKUGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Return the hole and particle moments for a self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy to compute the moments of at each k-point
+for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Hole moments at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Particle moments at each k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.fsgw.fsKUGW.solver">
+<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.pbc.uhf.fsgw.fsKUGW.solver" title="Link to this definition">¶</a></dt>
+<dd><p>alias of <a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW" title="momentGW.pbc.uhf.gw.KUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KUGW</span></code></a></p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
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+  <section id="module-momentGW.pbc.uhf.gw">
+<span id="momentgw-pbc-uhf-gw-module"></span><h1>momentGW.pbc.uhf.gw module<a class="headerlink" href="#module-momentGW.pbc.uhf.gw" title="Link to this heading">¶</a></h1>
+<p>Spin-unrestricted one-shot GW via self-energy moment constraints for
+periodic systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.gw.</span></span><span class="sig-name descname"><span class="pre">KUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.uhf.base.html#momentGW.pbc.uhf.base.BaseKUGW" title="momentGW.pbc.uhf.base.BaseKUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseKUGW</span></code></a>, <a class="reference internal" href="momentGW.pbc.gw.html#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a>, <a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a></p>
+<p>Spin-unrestricted one-shot GW via self-energy moment constraints for
+periodic systems.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.pbc.scf.KSCF</span></dt><dd><p>PySCF periodic mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.pbc.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>fc</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, apply finite size corrections. Default value is
+<cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">cell</span></code></dt><dd><p>Get the unit cell.</p>
+</dd>
+<dt><strong>compression</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Alias for <cite>self.cell</cite>.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW.name" title="momentGW.pbc.uhf.gw.KUGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW.ao2mo" title="momentGW.pbc.uhf.gw.KUGW.ao2mo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code></a>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW.build_se_moments" title="momentGW.pbc.uhf.gw.KUGW.build_se_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code></a>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW.build_se_static" title="momentGW.pbc.uhf.gw.KUGW.build_se_static"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code></a>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW.energy_gm" title="momentGW.pbc.uhf.gw.KUGW.energy_gm"><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code></a>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW.energy_hf" title="momentGW.pbc.uhf.gw.KUGW.energy_hf"><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code></a>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nmo</span></code>([per_kpoint])</p></td>
+<td><p>Number of orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nocc</span></code>([per_kpoint])</p></td>
+<td><p>Number of occupied orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW.init_gf" title="momentGW.pbc.uhf.gw.KUGW.init_gf"><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code></a>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW.interpolate" title="momentGW.pbc.uhf.gw.KUGW.interpolate"><code class="xref py py-obj docutils literal notranslate"><span class="pre">interpolate</span></code></a>(mf, nmom_max)</p></td>
+<td><p>Interpolate the object to a new k-point grid, represented by a new mean-field object.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW.kernel" title="momentGW.pbc.uhf.gw.KUGW.kernel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code></a>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW.make_rdm1" title="momentGW.pbc.uhf.gw.KUGW.make_rdm1"><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code></a>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW.solve_dyson" title="momentGW.pbc.uhf.gw.KUGW.solve_dyson"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code></a>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.ao2mo">
+<span class="sig-name descname"><span class="pre">ao2mo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.ao2mo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the integrals object.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>transform</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to transform the integrals object.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">KUIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.build_se_moments">
+<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.build_se_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">KUIntegrals</span></dt><dd><p>Density-fitted integrals.</p>
+</dd>
+<dt><strong>See functions in `momentGW.rpa` for `kwargs` options.</strong></dt><dd></dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se_moments_hole</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the hole self-energy at each k-point for each
+spin channel. If <cite>self.diagonal_se</cite>, non-diagonal elements
+are set to zero.</p>
+</dd>
+<dt><strong>se_moments_part</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the particle self-energy at each k-point for each
+spin channel. If <cite>self.diagonal_se</cite>, non-diagonal elements
+are set to zero.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.build_se_static">
+<span class="sig-name descname"><span class="pre">build_se_static</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.build_se_static" title="Link to this definition">¶</a></dt>
+<dd><p>Build the static part of the self-energy, including the Fock
+matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">KUIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se_static</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Static part of the self-energy at each k-point for each spin
+channel. If <cite>self.diagonal_se</cite>, non-diagonal elements are
+set to zero.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.energy_gm">
+<span class="sig-name descname"><span class="pre">energy_gm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">g0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.energy_gm" title="Link to this definition">¶</a></dt>
+<dd><p>Calculate the two-body (Galitskii–Migdal) energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of tuple of dyson.Lehmann, optional</span></dt><dd><p>Green’s function at each k-point for each spin channel. If
+<cite>None</cite>, use <cite>self.gf</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of tuple of dyson.Lehmann, optional</span></dt><dd><p>Self-energy at each k-point for each spin channel. If
+<cite>None</cite>, use <cite>self.se</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>g0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use the mean-field Green’s function. Default
+value is <cite>True</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>e_2b</strong><span class="classifier">float</span></dt><dd><p>Two-body energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>With <cite>g0=False</cite>, this function scales as
+<span class="math notranslate nohighlight">\(\mathcal{O}(N^4)\)</span> with system size, whereas with
+<cite>g0=True</cite>, it scales as <span class="math notranslate nohighlight">\(\mathcal{O}(N^3)\)</span>.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.energy_hf">
+<span class="sig-name descname"><span class="pre">energy_hf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.energy_hf" title="Link to this definition">¶</a></dt>
+<dd><p>Calculate the one-body (Hartree–Fock) energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Green’s function at each k-point for each spin channel. If
+<cite>None</cite>, use either <cite>self.gf</cite>, or the mean-field Green’s
+function. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">KUIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>e_1b</strong><span class="classifier">float</span></dt><dd><p>One-body energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.init_gf">
+<span class="sig-name descname"><span class="pre">init_gf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.init_gf" title="Link to this definition">¶</a></dt>
+<dd><p>Initialise the mean-field Green’s function.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Molecular orbital energies at each k-point for each spin
+channel. Default value is <cite>self.mo_energy</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of tuple of dyson.Lehmann</span></dt><dd><p>Mean-field Green’s function at each k-point for each spin
+channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.interpolate">
+<span class="sig-name descname"><span class="pre">interpolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.interpolate" title="Link to this definition">¶</a></dt>
+<dd><p>Interpolate the object to a new k-point grid, represented by a
+new mean-field object.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.pbc.scf.KSCF</span></dt><dd><p>Mean-field object on new k-point mesh.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>other</strong><span class="classifier">__class__</span></dt><dd><p>Interpolated object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.kernel">
+<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Driver for the method.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>moments</strong><span class="classifier">tuple of numpy.ndarray, optional</span></dt><dd><p>Tuple of (hole, particle) moments at each k-point for each
+spin channel, if passed then they will be used instead of
+calculating them. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">KUIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>converged</strong><span class="classifier">bool</span></dt><dd><p>Whether the solver converged. For single-shot calculations,
+this is always <cite>True</cite>.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">tuple of tuple of dyson.Lehmann</span></dt><dd><p>Green’s function object at each k-point for each spin
+channel.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of tuple of dyson.Lehmann</span></dt><dd><p>Self-energy object at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>qp_energy</strong><span class="classifier">NoneType</span></dt><dd><p>Quasiparticle energies. For most GW methods, this is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.make_rdm1">
+<span class="sig-name descname"><span class="pre">make_rdm1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.make_rdm1" title="Link to this definition">¶</a></dt>
+<dd><p>Get the first-order reduced density matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of tuple of dyson.Lehmann, optional</span></dt><dd><p>Green’s function at each k-point for each spin channel. If
+<cite>None</cite>, use either <cite>self.gf</cite>, or the mean-field Green’s
+function. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>rdm1</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First-order reduced density matrix at each k-point for each
+spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.solve_dyson">
+<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_moments_hole</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_moments_part</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_static</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.solve_dyson" title="Link to this definition">¶</a></dt>
+<dd><p>Solve the Dyson equation due to a self-energy resulting
+from a list of hole and particle moments, along with a static
+contribution.</p>
+<p>Also finds a chemical potential best satisfying the physical
+number of electrons. If <cite>self.optimise_chempot</cite>, this will
+shift the self-energy poles relative to the Green’s function,
+which is a partial self-consistency that better conserves the
+particle number.</p>
+<p>If <cite>self.fock_loop</cite>, this function will also require that the
+outputted Green’s function is self-consistent with respect to
+the corresponding density and Fock matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>se_moments_hole</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the hole self-energy at each k-point for each
+spin channel.</p>
+</dd>
+<dt><strong>se_moments_part</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the particle self-energy at each k-point for
+each spin channel.</p>
+</dd>
+<dt><strong>se_static</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Static part of the self-energy at each k-point for each
+spin channel.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">KUIntegrals, optional</span></dt><dd><p>Density-fitted integrals. Required if <cite>self.fock_loop</cite>
+is <cite>True</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">list of list of dyson.Lehmann</span></dt><dd><p>Green’s function at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">list of list of dyson.Lehmann</span></dt><dd><p>Self-energy at each k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
+      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
+        <div class="sphinxsidebarwrapper">
+<h1 class="logo"><a href="../index.html">momentGW</a></h1>
+
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+<h3>Navigation</h3>
+
+<div class="relations">
+<h3>Related Topics</h3>
+<ul>
+  <li><a href="../index.html">Documentation overview</a><ul>
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+</ul>
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+<div id="searchbox" style="display: none" role="search">
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+    <div class="searchformwrapper">
+    <form class="search" action="../search.html" method="get">
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diff --git a/api/momentGW.pbc.uhf.html b/api/momentGW.pbc.uhf.html
index 7e985858..9bbdd64d 100644
--- a/api/momentGW.pbc.uhf.html
+++ b/api/momentGW.pbc.uhf.html
@@ -11,7 +11,6 @@
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@@ -35,1353 +34,109 @@
 <h1>momentGW.pbc.uhf package<a class="headerlink" href="#momentgw-pbc-uhf-package" title="Link to this heading">¶</a></h1>
 <section id="submodules">
 <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading">¶</a></h2>
-</section>
-<section id="module-momentGW.pbc.uhf.base">
-<span id="momentgw-pbc-uhf-base-module"></span><h2>momentGW.pbc.uhf.base module<a class="headerlink" href="#module-momentGW.pbc.uhf.base" title="Link to this heading">¶</a></h2>
-<p>Base class for moment-constrained GW solvers with periodic boundary
-conditions and unrestricted references.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.base.BaseKUGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.base.</span></span><span class="sig-name descname"><span class="pre">BaseKUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.base.BaseKUGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.base.BaseKGW" title="momentGW.pbc.base.BaseKGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseKGW</span></code></a>, <a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.base.BaseUGW" title="momentGW.uhf.base.BaseUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseUGW</span></code></a></p>
-<p>Base class for moment-constrained GW solvers for periodic systems
-with unrestricted references.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.pbc.scf.KSCF</em>) – PySCF periodic mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.pbc.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>fc</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, apply finite size corrections. Default value is
-<cite>False</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.uhf.evgw">
-<span id="momentgw-pbc-uhf-evgw-module"></span><h2>momentGW.pbc.uhf.evgw module<a class="headerlink" href="#module-momentGW.pbc.uhf.evgw" title="Link to this heading">¶</a></h2>
-<p>Spin-unrestricted eigenvalue self-consistent GW via self-energy moment
-constraints for periodic systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.evgw.evKUGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.evgw.</span></span><span class="sig-name descname"><span class="pre">evKUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.evgw.evKUGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW" title="momentGW.pbc.uhf.gw.KUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KUGW</span></code></a>, <a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.evgw.evKGW" title="momentGW.pbc.evgw.evKGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">evKGW</span></code></a>, <a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.evgw.evUGW" title="momentGW.uhf.evgw.evUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">evUGW</span></code></a></p>
-<p>Spin-unrestricted eigenvalue self-consistent GW via self-energy
-moment constraints for periodic systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.pbc.scf.KSCF</em>) – PySCF periodic mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>fc</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, apply finite size corrections. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>g0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>w0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the screened Coulomb interaction. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_logical</strong> (<em>callable</em><em>, </em><em>optional</em>) – Function that takes an iterable of booleans as input indicating
-whether the individual <cite>conv_tol</cite> and <cite>conv_tol_moms</cite> have been
-satisfied, respectively, and returns a boolean indicating
-overall convergence. For example, the function <cite>all</cite> requires
-both metrics to be met, and <cite>any</cite> requires just one. Default
-value is <cite>all</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>weight_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Threshold in physical weight of Green’s function poles, below
-which they are considered zero. Default value is <cite>1e-11</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.evgw.evKUGW.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.evgw.evKUGW.check_convergence" title="Link to this definition">¶</a></dt>
-<dd><p>Check for convergence, and print a summary of changes.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies at each k-point for each spin
-channel.</p></li>
-<li><p><strong>mo_energy_prev</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies from the previous iteration at
-each k-point for each spin channel.</p></li>
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy at each k-point for
-each spin channel.</p></li>
-<li><p><strong>th_prev</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy from the previous
-iteration at each k-point for each spin channel.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy at each k-point for each
-spin channel.</p></li>
-<li><p><strong>tp_prev</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy from the previous
-iteration at each k-point for each spin channel.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>conv</strong> – Convergence flag.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>bool</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.evgw.evKUGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.uhf.evgw.evKUGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.evgw.evKUGW.remove_unphysical_poles">
-<span class="sig-name descname"><span class="pre">remove_unphysical_poles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.evgw.evKUGW.remove_unphysical_poles" title="Link to this definition">¶</a></dt>
-<dd><p>Remove unphysical poles from the Green’s function to stabilise
-iterations, according to the threshold <cite>self.weight_tol</cite>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Green’s function at each k-point for each spin channel.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>gf_out</strong> – Green’s function at each k-point for each spin channel, with
-potentially fewer poles.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>tuple of tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.uhf.fock">
-<span id="momentgw-pbc-uhf-fock-module"></span><h2>momentGW.pbc.uhf.fock module<a class="headerlink" href="#module-momentGW.pbc.uhf.fock" title="Link to this heading">¶</a></h2>
-<p>Fock matrix and static self-energy parts with periodic boundary
-conditions and unrestricted references.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.fock.</span></span><span class="sig-name descname"><span class="pre">FockLoop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fock.FockLoop" title="momentGW.pbc.fock.FockLoop"><code class="xref py py-class docutils literal notranslate"><span class="pre">FockLoop</span></code></a></p>
-<p>Self-consistent loop for the density matrix via the Hartree–Fock
-self-consistent field for spin-unrestricted periodic systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.pbc.uhf.base.BaseKUGW" title="momentGW.pbc.uhf.base.BaseKUGW"><em>BaseKUGW</em></a>) – GW object.</p></li>
-<li><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Initial Green’s function object at each k-point for each spin
-channel. If <cite>None</cite>, use <cite>gw.init_gf()</cite>. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Initial self-energy object at each k-point for each spin
-channel. If passed, use as dynamic part of the self-energy. If
-<cite>None</cite>, self-energy is assumed to be static and fully defined by
-the Fock matrix. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>fock_diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – DIIS space size for the Fock matrix. Default value is <cite>10</cite>.</p></li>
-<li><p><strong>fock_diis_min_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Minimum DIIS space size for the Fock matrix. Default value is
-<cite>1</cite>.</p></li>
-<li><p><strong>conv_tol_nelec</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence tolerance for the number of electrons. Default
-value is <cite>1e-6</cite>.</p></li>
-<li><p><strong>conv_tol_rdm1</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence tolerance for the density matrix. Default value is
-<cite>1e-8</cite>.</p></li>
-<li><p><strong>max_cycle_inner</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of inner iterations. Default value is <cite>100</cite>.</p></li>
-<li><p><strong>max_cycle_outer</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of outer iterations. Default value is <cite>20</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop.auxiliary_shift">
-<span class="sig-name descname"><span class="pre">auxiliary_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop.auxiliary_shift" title="Link to this definition">¶</a></dt>
-<dd><p>Optimise a shift in the auxiliary energies to best satisfy the
-electron number.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>fock</strong> (<em>numpy.ndarray</em>) – Fock matrix at each k-point for each spin channel.</p></li>
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Self-energy at each k-point for each spin channel. If
-<cite>None</cite>, use <cite>self.se</cite>. Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>se</strong> – Self-energy at each k-point for each spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>tuple of tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
-<cite>None</cite>), this method returns <cite>None</cite>.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop.kernel">
-<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Driver for the Fock loop.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.uhf.ints.KUIntegrals" title="momentGW.pbc.uhf.ints.KUIntegrals"><em>KUIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>converged</strong> (<em>bool</em>) – Whether the loop has converged.</p></li>
-<li><p><strong>gf</strong> (<em>tuple of tuple of dyson.Lehmann</em>) – Green’s function object at each k-point for each spin
-channel.</p></li>
-<li><p><strong>se</strong> (<em>tuple of tuple of dyson.Lehmann</em>) – Self-energy object at each k-point for each spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop.naux">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop.naux" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of auxiliary states.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop.nelec">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelec</span></span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop.nelec" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of electrons.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop.nqmo">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nqmo</span></span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop.nqmo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of quasiparticle MOs.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop.search_chempot">
-<span class="sig-name descname"><span class="pre">search_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop.search_chempot" title="Link to this definition">¶</a></dt>
-<dd><p>Search for a chemical potential for a given Green’s function.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function for each spin channel. If <cite>None</cite>, use
-<cite>self.gf</cite>. Default value is <cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>chempot</strong> (<em>tuple of float</em>) – Chemical potential for each spin channel.</p></li>
-<li><p><strong>nerr</strong> (<em>tuple of float</em>) – Error in the number of electrons for each spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.fock.FockLoop.solve_dyson">
-<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fock.FockLoop.solve_dyson" title="Link to this definition">¶</a></dt>
-<dd><p>Solve the Dyson equation for a given Fock matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>fock</strong> (<em>numpy.ndarray</em>) – Fock matrix at each k-point for each spin channel.</p></li>
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Self-energy at each k-point. If <cite>None</cite>, use <cite>self.se</cite>.
-Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>gf</strong> (<em>tuple of dyson.Lehmann</em>) – Green’s function at each k-point.</p></li>
-<li><p><strong>nerr</strong> (<em>float</em>) – Error in the number of electrons.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
-<cite>None</cite>), this method simply diagonalises the Fock matrix and
-returns the Lehmann representation of the resulting zeroth-order
-Green’s function.</p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.uhf.fsgw">
-<span id="momentgw-pbc-uhf-fsgw-module"></span><h2>momentGW.pbc.uhf.fsgw module<a class="headerlink" href="#module-momentGW.pbc.uhf.fsgw" title="Link to this heading">¶</a></h2>
-<p>Spin-unrestricted Fock matrix self-consistent GW via self-energy moment
-constraints for periodic systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.fsgw.fsKUGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.fsgw.</span></span><span class="sig-name descname"><span class="pre">fsKUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fsgw.fsKUGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW" title="momentGW.pbc.uhf.gw.KUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KUGW</span></code></a>, <a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.fsgw.fsKGW" title="momentGW.pbc.fsgw.fsKGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">fsKGW</span></code></a>, <a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.fsgw.fsUGW" title="momentGW.uhf.fsgw.fsUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">fsUGW</span></code></a></p>
-<p>Spin-unrestricted Fock matrix self-consistent GW via self-energy
-moment constraints for periodic systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.pbc.scf.KSCF</em>) – PySCF periodic mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>fc</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, apply finite size corrections. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_logical</strong> (<em>callable</em><em>, </em><em>optional</em>) – Function that takes an iterable of booleans as input indicating
-whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite> have been
-satisfied, respectively, and returns a boolean indicating
-overall convergence. For example, the function <cite>all</cite> requires
-both metrics to be met, and <cite>any</cite> requires just one. Default
-value is <cite>all</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>solver</strong> (<a class="reference internal" href="momentGW.html#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a><em>, </em><em>optional</em>) – Solver to use to obtain the self-energy. Compatible with any
-<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p></li>
-<li><p><strong>solver_options</strong> (<em>dict</em><em>, </em><em>optional</em>) – Keyword arguments to pass to the solver. Default value is an
-empty <cite>dict</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.fsgw.fsKUGW.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fsgw.fsKUGW.check_convergence" title="Link to this definition">¶</a></dt>
-<dd><p>Check for convergence, and print a summary of changes.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies at each k-point for each spin
-channel.</p></li>
-<li><p><strong>mo_energy_prev</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies from the previous iteration at
-each k-point for each spin channel.</p></li>
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy at each k-point for
-each spin channel.</p></li>
-<li><p><strong>th_prev</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy from the previous
-iteration at each k-point for each spin channel.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy at each k-point for each
-spin channel.</p></li>
-<li><p><strong>tp_prev</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy from the previous
-iteration at each k-point for each spin channel.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>conv</strong> – Convergence flag.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>bool</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.fsgw.fsKUGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.uhf.fsgw.fsKUGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.fsgw.fsKUGW.project_basis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fsgw.fsKUGW.project_basis" title="Link to this definition">¶</a></dt>
-<dd><p>Project a matrix from one basis to another.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>matrix</strong> (<em>numpy.ndarray</em><em> or </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Matrix to project at each k-point for each spin channel. Can
-also be a tuple of <cite>dyson.Lehmann</cite> objects, in which case the
-<cite>couplings</cite> attributes are projected.</p></li>
-<li><p><strong>ovlp</strong> (<em>numpy.ndarray</em>) – Overlap matrix in the shared (AO) basis at each k-point.</p></li>
-<li><p><strong>mo1</strong> (<em>numpy.ndarray</em>) – First basis, rotates from the shared (AO) basis into the
-basis of <cite>matrix</cite> at each k-point for each spin channel.</p></li>
-<li><p><strong>mo2</strong> (<em>numpy.ndarray</em>) – Second basis, rotates from the shared (AO) basis into the
-desired basis of the output at each k-point for each spin
-channel.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>proj</strong> – Matrix projected into the desired basis at each k-point
-for each spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray or tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.fsgw.fsKUGW.self_energy_to_moments">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.fsgw.fsKUGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Return the hole and particle moments for a self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Self-energy to compute the moments of at each k-point
-for each spin channel.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Hole moments at each k-point for each spin channel.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Particle moments at each k-point for each spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.fsgw.fsKUGW.solver">
-<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.pbc.uhf.fsgw.fsKUGW.solver" title="Link to this definition">¶</a></dt>
-<dd><p>alias of <a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW" title="momentGW.pbc.uhf.gw.KUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KUGW</span></code></a></p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.uhf.gw">
-<span id="momentgw-pbc-uhf-gw-module"></span><h2>momentGW.pbc.uhf.gw module<a class="headerlink" href="#module-momentGW.pbc.uhf.gw" title="Link to this heading">¶</a></h2>
-<p>Spin-unrestricted one-shot GW via self-energy moment constraints for
-periodic systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.gw.</span></span><span class="sig-name descname"><span class="pre">KUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.pbc.uhf.base.BaseKUGW" title="momentGW.pbc.uhf.base.BaseKUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseKUGW</span></code></a>, <a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.gw.KGW" title="momentGW.pbc.gw.KGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KGW</span></code></a>, <a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a></p>
-<p>Spin-unrestricted one-shot GW via self-energy moment constraints for
-periodic systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.pbc.scf.KSCF</em>) – PySCF periodic mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.pbc.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>fc</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, apply finite size corrections. Default value is
-<cite>False</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.ao2mo">
-<span class="sig-name descname"><span class="pre">ao2mo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.ao2mo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the integrals object.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>transform</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to transform the integrals object.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>integrals</strong> – Integrals object.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p><a class="reference internal" href="#momentGW.pbc.uhf.ints.KUIntegrals" title="momentGW.pbc.uhf.ints.KUIntegrals">KUIntegrals</a></p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.build_se_moments">
-<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.build_se_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.uhf.ints.KUIntegrals" title="momentGW.pbc.uhf.ints.KUIntegrals"><em>KUIntegrals</em></a>) – Density-fitted integrals.</p></li>
-<li><p><strong>options.</strong> (<em>See functions in momentGW.rpa for kwargs</em>) – </p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>se_moments_hole</strong> (<em>numpy.ndarray</em>) – Moments of the hole self-energy at each k-point for each
-spin channel. If <cite>self.diagonal_se</cite>, non-diagonal elements
-are set to zero.</p></li>
-<li><p><strong>se_moments_part</strong> (<em>numpy.ndarray</em>) – Moments of the particle self-energy at each k-point for each
-spin channel. If <cite>self.diagonal_se</cite>, non-diagonal elements
-are set to zero.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.build_se_static">
-<span class="sig-name descname"><span class="pre">build_se_static</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.build_se_static" title="Link to this definition">¶</a></dt>
-<dd><p>Build the static part of the self-energy, including the Fock
-matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.uhf.ints.KUIntegrals" title="momentGW.pbc.uhf.ints.KUIntegrals"><em>KUIntegrals</em></a>) – Integrals object.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>se_static</strong> – Static part of the self-energy at each k-point for each spin
-channel. If <cite>self.diagonal_se</cite>, non-diagonal elements are
-set to zero.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.energy_gm">
-<span class="sig-name descname"><span class="pre">energy_gm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">g0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.energy_gm" title="Link to this definition">¶</a></dt>
-<dd><p>Calculate the two-body (Galitskii–Migdal) energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function at each k-point for each spin channel. If
-<cite>None</cite>, use <cite>self.gf</cite>. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Self-energy at each k-point for each spin channel. If
-<cite>None</cite>, use <cite>self.se</cite>. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>g0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use the mean-field Green’s function. Default
-value is <cite>True</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>e_2b</strong> – Two-body energy.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>float</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>With <cite>g0=False</cite>, this function scales as
-<span class="math notranslate nohighlight">\(\mathcal{O}(N^4)\)</span> with system size, whereas with
-<cite>g0=True</cite>, it scales as <span class="math notranslate nohighlight">\(\mathcal{O}(N^3)\)</span>.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.energy_hf">
-<span class="sig-name descname"><span class="pre">energy_hf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.energy_hf" title="Link to this definition">¶</a></dt>
-<dd><p>Calculate the one-body (Hartree–Fock) energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function at each k-point for each spin channel. If
-<cite>None</cite>, use either <cite>self.gf</cite>, or the mean-field Green’s
-function. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.uhf.ints.KUIntegrals" title="momentGW.pbc.uhf.ints.KUIntegrals"><em>KUIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>e_1b</strong> – One-body energy.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>float</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.init_gf">
-<span class="sig-name descname"><span class="pre">init_gf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.init_gf" title="Link to this definition">¶</a></dt>
-<dd><p>Initialise the mean-field Green’s function.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>mo_energy</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Molecular orbital energies at each k-point for each spin
-channel. Default value is <cite>self.mo_energy</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>gf</strong> – Mean-field Green’s function at each k-point for each spin
-channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>tuple of tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.interpolate">
-<span class="sig-name descname"><span class="pre">interpolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.interpolate" title="Link to this definition">¶</a></dt>
-<dd><p>Interpolate the object to a new k-point grid, represented by a
-new mean-field object.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.pbc.scf.KSCF</em>) – Mean-field object on new k-point mesh.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>other</strong> – Interpolated object.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>__class__</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.kernel">
-<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Driver for the method.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>moments</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Tuple of (hole, particle) moments at each k-point for each
-spin channel, if passed then they will be used instead of
-calculating them. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.uhf.ints.KUIntegrals" title="momentGW.pbc.uhf.ints.KUIntegrals"><em>KUIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>converged</strong> (<em>bool</em>) – Whether the solver converged. For single-shot calculations,
-this is always <cite>True</cite>.</p></li>
-<li><p><strong>gf</strong> (<em>tuple of tuple of dyson.Lehmann</em>) – Green’s function object at each k-point for each spin
-channel.</p></li>
-<li><p><strong>se</strong> (<em>tuple of tuple of dyson.Lehmann</em>) – Self-energy object at each k-point for each spin channel.</p></li>
-<li><p><strong>qp_energy</strong> (<em>NoneType</em>) – Quasiparticle energies. For most GW methods, this is <cite>None</cite>.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.make_rdm1">
-<span class="sig-name descname"><span class="pre">make_rdm1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.make_rdm1" title="Link to this definition">¶</a></dt>
-<dd><p>Get the first-order reduced density matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function at each k-point for each spin channel. If
-<cite>None</cite>, use either <cite>self.gf</cite>, or the mean-field Green’s
-function. Default value is <cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>rdm1</strong> – First-order reduced density matrix at each k-point for each
-spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.gw.KUGW.solve_dyson">
-<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_moments_hole</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_moments_part</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_static</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.gw.KUGW.solve_dyson" title="Link to this definition">¶</a></dt>
-<dd><p>Solve the Dyson equation due to a self-energy resulting
-from a list of hole and particle moments, along with a static
-contribution.</p>
-<p>Also finds a chemical potential best satisfying the physical
-number of electrons. If <cite>self.optimise_chempot</cite>, this will
-shift the self-energy poles relative to the Green’s function,
-which is a partial self-consistency that better conserves the
-particle number.</p>
-<p>If <cite>self.fock_loop</cite>, this function will also require that the
-outputted Green’s function is self-consistent with respect to
-the corresponding density and Fock matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>se_moments_hole</strong> (<em>numpy.ndarray</em>) – Moments of the hole self-energy at each k-point for each
-spin channel.</p></li>
-<li><p><strong>se_moments_part</strong> (<em>numpy.ndarray</em>) – Moments of the particle self-energy at each k-point for
-each spin channel.</p></li>
-<li><p><strong>se_static</strong> (<em>numpy.ndarray</em>) – Static part of the self-energy at each k-point for each
-spin channel.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.uhf.ints.KUIntegrals" title="momentGW.pbc.uhf.ints.KUIntegrals"><em>KUIntegrals</em></a><em>, </em><em>optional</em>) – Density-fitted integrals. Required if <cite>self.fock_loop</cite>
-is <cite>True</cite>. Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>gf</strong> (<em>list of list of dyson.Lehmann</em>) – Green’s function at each k-point for each spin channel.</p></li>
-<li><p><strong>se</strong> (<em>list of list of dyson.Lehmann</em>) – Self-energy at each k-point for each spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.uhf.ints">
-<span id="momentgw-pbc-uhf-ints-module"></span><h2>momentGW.pbc.uhf.ints module<a class="headerlink" href="#module-momentGW.pbc.uhf.ints" title="Link to this heading">¶</a></h2>
-<p>Integral helpers with periodic boundary conditions and unrestricted
-reference.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.ints.</span></span><span class="sig-name descname"><span class="pre">KUIntegrals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_df</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ia'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">store_full</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.ints.UIntegrals" title="momentGW.uhf.ints.UIntegrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">UIntegrals</span></code></a>, <a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.ints.KIntegrals" title="momentGW.pbc.ints.KIntegrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">KIntegrals</span></code></a></p>
-<p>Container for the density-fitted integrals required for KUGW
-methods.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>with_df</strong> (<em>pyscf.pbc.df.DF</em>) – Density fitting object.</p></li>
-<li><p><strong>mo_coeff</strong> (<em>numpy.ndarray</em>) – Molecular orbital coefficients at each k-point for each spin
-channel.</p></li>
-<li><p><strong>mo_occ</strong> (<em>numpy.ndarray</em>) – Molecular orbital occupations at each k-point for each spin
-channel.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Compression scheme to use. Default value is <cite>‘ia’</cite>. See
-<cite>momentGW.gw</cite> for more details.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Compression tolerance. Default value is <cite>1e-10</cite>. See
-<cite>momentGW.gw</cite> for more details.</p></li>
-<li><p><strong>store_full</strong> (<em>bool</em><em>, </em><em>optional</em>) – Store the full MO integrals in memory. Default value is
-<cite>False</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals.get_compression_metric">
-<span class="sig-name descname"><span class="pre">get_compression_metric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_compression_metric" title="Link to this definition">¶</a></dt>
-<dd><p>Return the compression metric.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>rot</strong> – Rotation matrix into the compressed auxiliary space.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals.get_fock">
-<span class="sig-name descname"><span class="pre">get_fock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">h1e</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_fock" title="Link to this definition">¶</a></dt>
-<dd><p>Build the Fock matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix at each k-point for each spin channel.</p></li>
-<li><p><strong>h1e</strong> (<em>numpy.ndarray</em>) – Core Hamiltonian matrix at each k-point for each spin
-channel.</p></li>
-<li><p><strong>**kwargs</strong> (<em>dict</em><em>, </em><em>optional</em>) – Additional keyword arguments for <cite>get_jk</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>fock</strong> – Fock matrix at each k-point for each spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>See <cite>get_jk</cite> for more information. The basis of <cite>h1e</cite> must be
-the same as <cite>dm</cite>.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals.get_j">
-<span class="sig-name descname"><span class="pre">get_j</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_j" title="Link to this definition">¶</a></dt>
-<dd><p>Build the J matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix at each k-point for each spin channel.</p></li>
-<li><p><strong>basis</strong> (<em>str</em><em>, </em><em>optional</em>) – Basis in which to build the J matrix. One of
-<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>vj</strong> – J matrix at each k-point for each spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals.get_jk">
-<span class="sig-name descname"><span class="pre">get_jk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_jk" title="Link to this definition">¶</a></dt>
-<dd><p>Build the J and K matrices.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><ul class="simple">
-<li><p><strong>vj</strong> (<em>numpy.ndarray</em>) – J matrix at each k-point for each spin channel.</p></li>
-<li><p><strong>vk</strong> (<em>numpy.ndarray</em>) – K matrix at each k-point for each spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>See <cite>get_j</cite> and <cite>get_k</cite> for more information.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals.get_k">
-<span class="sig-name descname"><span class="pre">get_k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_k" title="Link to this definition">¶</a></dt>
-<dd><p>Build the K matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix at each k-point for each spin channel.</p></li>
-<li><p><strong>basis</strong> (<em>str</em><em>, </em><em>optional</em>) – Basis in which to build the K matrix. One of
-<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>vk</strong> – K matrix for each spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals.get_veff">
-<span class="sig-name descname"><span class="pre">get_veff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_veff" title="Link to this definition">¶</a></dt>
-<dd><p>Build the effective potential.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix at each k-point for each spin channel.</p></li>
-<li><p><strong>j</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – J matrix at each k-point for each spin channel. If <cite>None</cite>,
-compute it. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>k</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – K matrix at each k-point for each spin channel. If <cite>None</cite>,
-compute it. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>**kwargs</strong> (<em>dict</em><em>, </em><em>optional</em>) – Additional keyword arguments for <cite>get_jk</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>veff</strong> – Effective potential at each k-point for each spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>See <cite>get_jk</cite> for more information.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals.update_coeffs">
-<span class="sig-name descname"><span class="pre">update_coeffs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_coeff_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals.update_coeffs" title="Link to this definition">¶</a></dt>
-<dd><p>Update the MO coefficients for the Green’s function and the
-screened Coulomb interaction.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_coeff_g</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Coefficients corresponding to the Green’s function at each
-k-point for each spin channel. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_coeff_w</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Coefficients corresponding to the screened Coulomb
-interaction at each k-point for each spin channel. Default
-value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_occ_w</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Occupations corresponding to the screened Coulomb
-interaction at each k-point for each spin channel. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>If <cite>mo_coeff_g</cite> is <cite>None</cite>, the Green’s function is assumed to
-remain in the basis in which it was originally defined, and
-vice-versa for <cite>mo_coeff_w</cite> and <cite>mo_occ_w</cite>. At least one of
-<cite>mo_coeff_g</cite> and <cite>mo_coeff_w</cite> must be provided.</p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.uhf.qsgw">
-<span id="momentgw-pbc-uhf-qsgw-module"></span><h2>momentGW.pbc.uhf.qsgw module<a class="headerlink" href="#module-momentGW.pbc.uhf.qsgw" title="Link to this heading">¶</a></h2>
-<p>Spin-unrestricted quasiparticle self-consistent GW via self-energy
-moment constraints for periodic systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.qsgw.qsKUGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.qsgw.</span></span><span class="sig-name descname"><span class="pre">qsKUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.qsgw.qsKUGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW" title="momentGW.pbc.uhf.gw.KUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KUGW</span></code></a>, <a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.qsgw.qsKGW" title="momentGW.pbc.qsgw.qsKGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">qsKGW</span></code></a>, <a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.qsgw.qsUGW" title="momentGW.uhf.qsgw.qsUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">qsUGW</span></code></a></p>
-<p>Spin-unrestricted quasiparticle self-consistent GW via self-energy
-moment constraints for periodic systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.pbc.scf.KSCF</em>) – PySCF periodic mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>fc</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, apply finite size corrections. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>max_cycle_qp</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations in the quasiparticle equation
-loop. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_qp</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the density matrix in
-the quasiparticle equation loop. Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_logical</strong> (<em>callable</em><em>, </em><em>optional</em>) – Function that takes an iterable of booleans as input indicating
-whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite>,
-<cite>conv_tol_qp</cite> have been satisfied, respectively, and returns a
-boolean indicating overall convergence. For example, the
-function <cite>all</cite> requires both metrics to be met, and <cite>any</cite>
-requires just one. Default value is <cite>all</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>diis_space_qp</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space in the quasiparticle
-loop. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>eta</strong> (<em>float</em><em>, </em><em>optional</em>) – Small value to regularise the self-energy. Default value is
-<cite>1e-1</cite>.</p></li>
-<li><p><strong>srg</strong> (<em>float</em><em>, </em><em>optional</em>) – If non-zero, use the similarity renormalisation group approach
-of Marie and Loos in place of the <cite>eta</cite> regularisation. For
-value recommendations refer to their paper (arXiv:2303.05984).
-Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>solver</strong> (<a class="reference internal" href="momentGW.html#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a><em>, </em><em>optional</em>) – Solver to use to obtain the self-energy. Compatible with any
-<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p></li>
-<li><p><strong>solver_options</strong> (<em>dict</em><em>, </em><em>optional</em>) – Keyword arguments to pass to the solver. Default value is an
-empty <cite>dict</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.qsgw.qsKUGW.build_static_potential">
-<span class="sig-name descname"><span class="pre">build_static_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.qsgw.qsKUGW.build_static_potential" title="Link to this definition">¶</a></dt>
-<dd><p>Build the static potential approximation to the self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies at each k-point for each spin
-channel.</p></li>
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Self-energy to approximate at each k-point for each spin
-channel.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>se_qp</strong> – Static potential approximation to the self-energy at each
-k-point for each spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.qsgw.qsKUGW.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.qsgw.qsKUGW.check_convergence" title="Link to this definition">¶</a></dt>
-<dd><p>Check for convergence, and print a summary of changes.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies at each k-point for each spin
-channel.</p></li>
-<li><p><strong>mo_energy_prev</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies from the previous iteration at
-each k-point for each spin channel.</p></li>
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy at each k-point for
-each spin channel.</p></li>
-<li><p><strong>th_prev</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy from the previous
-iteration at each k-point for each spin channel.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy at each k-point for each
-spin channel.</p></li>
-<li><p><strong>tp_prev</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy from the previous
-iteration at each k-point for each spin channel.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>conv</strong> – Convergence flag.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>bool</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.qsgw.qsKUGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.uhf.qsgw.qsKUGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.qsgw.qsKUGW.project_basis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.qsgw.qsKUGW.project_basis" title="Link to this definition">¶</a></dt>
-<dd><p>Project a matrix from one basis to another.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>matrix</strong> (<em>numpy.ndarray</em><em> or </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Matrix to project at each k-point for each spin channel. Can
-also be a tuple of <cite>dyson.Lehmann</cite> objects, in which case the
-<cite>couplings</cite> attributes are projected.</p></li>
-<li><p><strong>ovlp</strong> (<em>numpy.ndarray</em>) – Overlap matrix in the shared (AO) basis at each k-point.</p></li>
-<li><p><strong>mo1</strong> (<em>numpy.ndarray</em>) – First basis, rotates from the shared (AO) basis into the
-basis of <cite>matrix</cite> at each k-point for each spin channel.</p></li>
-<li><p><strong>mo2</strong> (<em>numpy.ndarray</em>) – Second basis, rotates from the shared (AO) basis into the
-desired basis of the output at each k-point for each spin
-channel.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>proj</strong> – Matrix projected into the desired basis at each k-point
-for each spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray or tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.qsgw.qsKUGW.self_energy_to_moments">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.qsgw.qsKUGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Return the hole and particle moments for a self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Self-energy to compute the moments of at each k-point
-for each spin channel.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Hole moments at each k-point for each spin channel.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Particle moments at each k-point for each spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.qsgw.qsKUGW.solver">
-<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.pbc.uhf.qsgw.qsKUGW.solver" title="Link to this definition">¶</a></dt>
-<dd><p>alias of <a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW" title="momentGW.pbc.uhf.gw.KUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KUGW</span></code></a></p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.uhf.scgw">
-<span id="momentgw-pbc-uhf-scgw-module"></span><h2>momentGW.pbc.uhf.scgw module<a class="headerlink" href="#module-momentGW.pbc.uhf.scgw" title="Link to this heading">¶</a></h2>
-<p>Spin-unrestricted self-consistent GW via self-energy moment constraints
-for periodic systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.scgw.scKUGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.scgw.</span></span><span class="sig-name descname"><span class="pre">scKUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.scgw.scKUGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.pbc.uhf.gw.KUGW" title="momentGW.pbc.uhf.gw.KUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KUGW</span></code></a>, <a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.scgw.scKGW" title="momentGW.pbc.scgw.scKGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">scKGW</span></code></a>, <a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.scgw.scUGW" title="momentGW.uhf.scgw.scUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">scUGW</span></code></a></p>
-<p>Spin-unrestricted self-consistent GW via self-energy moment
-constraints for periodic systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.pbc.scf.KSCF</em>) – PySCF periodic mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>fc</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, apply finite size corrections. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>g0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>w0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the screened Coulomb interaction. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.scgw.scKUGW.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.scgw.scKUGW.check_convergence" title="Link to this definition">¶</a></dt>
-<dd><p>Check for convergence, and print a summary of changes.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies at each k-point for each spin
-channel.</p></li>
-<li><p><strong>mo_energy_prev</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies from the previous iteration at
-each k-point for each spin channel.</p></li>
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy at each k-point for
-each spin channel.</p></li>
-<li><p><strong>th_prev</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy from the previous
-iteration at each k-point for each spin channel.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy at each k-point for each
-spin channel.</p></li>
-<li><p><strong>tp_prev</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy from the previous
-iteration at each k-point for each spin channel.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>conv</strong> – Convergence flag.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>bool</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.scgw.scKUGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.uhf.scgw.scKUGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.scgw.scKUGW.remove_unphysical_poles">
-<span class="sig-name descname"><span class="pre">remove_unphysical_poles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.scgw.scKUGW.remove_unphysical_poles" title="Link to this definition">¶</a></dt>
-<dd><p>Remove unphysical poles from the Green’s function to stabilise
-iterations, according to the threshold <cite>self.weight_tol</cite>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Green’s function at each k-point for each spin channel.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>gf_out</strong> – Green’s function at each k-point for each spin channel, with
-potentially fewer poles.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>tuple of tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.pbc.uhf.tda">
-<span id="momentgw-pbc-uhf-tda-module"></span><h2>momentGW.pbc.uhf.tda module<a class="headerlink" href="#module-momentGW.pbc.uhf.tda" title="Link to this heading">¶</a></h2>
-<p>Construct TDA moments with periodic boundary conditions and unrestricted
-references.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.tda.dTDA">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.tda.</span></span><span class="sig-name descname"><span class="pre">dTDA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.tda.dTDA" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.html#momentGW.pbc.tda.dTDA" title="momentGW.pbc.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a>, <a class="reference internal" href="momentGW.uhf.html#momentGW.uhf.tda.dTDA" title="momentGW.uhf.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a></p>
-<p>Compute the self-energy moments using dTDA and numerical
-integration with periodic boundary conditions and unrestricted
-references.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.pbc.uhf.base.BaseKUGW" title="momentGW.pbc.uhf.base.BaseKUGW"><em>BaseKUGW</em></a>) – GW object.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.pbc.uhf.ints.KUIntegrals" title="momentGW.pbc.uhf.ints.KUIntegrals"><em>KUIntegrals</em></a>) – Integrals object.</p></li>
-<li><p><strong>mo_energy</strong> (<em>dict</em><em>, </em><em>optional</em>) – Molecular orbital energies at each k-point for each spin channel.
-Keys are “g” and “w” for the Green’s function and screened
-Coulomb interaction, respectively. If <cite>None</cite>, use <cite>gw.mo_energy</cite>
-for both. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_occ</strong> (<em>dict</em><em>, </em><em>optional</em>) – Molecular orbital occupancies at each k-point for each spin
-channel. Keys are “g” and “w” for the Green’s function and
-screened Coulomb interaction, respectively. If <cite>None</cite>, use
-<cite>gw.mo_occ</cite> for both. Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.tda.dTDA.build_dd_moments">
-<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.tda.dTDA.build_dd_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the density-density response.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moments</strong> – Moments of the density-density response at each k-point
-for each spin channel.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.tda.dTDA.build_se_moments">
-<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moments_dd</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.tda.dTDA.build_se_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the self-energy via convolution.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moments_dd</strong> (<em>numpy.ndarray</em>) – Moments of the density-density response at each k-point.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>moments_occ</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy at each k-point for each
-spin channel.</p></li>
-<li><p><strong>moments_vir</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy at each k-point for each
-spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.tda.dTDA.convolve">
-<span class="sig-name descname"><span class="pre">convolve</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.tda.dTDA.convolve" title="Link to this definition">¶</a></dt>
-<dd><p>Handle the convolution of the moments of the Green’s function
-and screened Coulomb interaction.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>eta</strong> (<em>numpy.ndarray</em>) – Moments of the density-density response partly transformed
-into moments of the screened Coulomb interaction, at each
-k-point for each spin channel.</p></li>
-<li><p><strong>mo_energy_g</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Energies of the Green’s function at each k-point for each
-spin channel. If <cite>None</cite>, use <cite>self.mo_energy_g</cite>. Default
-value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_occ_g</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Occupancies of the Green’s function at each k-point for each
-spin channel. If <cite>None</cite>, use <cite>self.mo_occ_g</cite>. Default value
-is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>moments_occ</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy at each k-point for each
-spin channel.</p></li>
-<li><p><strong>moments_vir</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy at each k-point for each
-spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.tda.dTDA.kernel">
-<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exact</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.tda.dTDA.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Run the polarizability calculation to compute moments of the
-self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>exact</strong> (<em>bool</em><em>, </em><em>optional</em>) – Has no effect and is only present for compatibility with
-<cite>dRPA</cite>. Default value is <cite>False</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>moments_occ</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy at each k-point for each
-spin channel.</p></li>
-<li><p><strong>moments_vir</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy at each k-point for each
-spin channel.</p></li>
+<div class="toctree-wrapper compound">
+<ul>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.uhf.base.html">momentGW.pbc.uhf.base module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.base.html#momentGW.pbc.uhf.base.BaseKUGW"><code class="docutils literal notranslate"><span class="pre">BaseKUGW</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.uhf.evgw.html">momentGW.pbc.uhf.evgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.evgw.html#momentGW.pbc.uhf.evgw.evKUGW"><code class="docutils literal notranslate"><span class="pre">evKUGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.evgw.html#momentGW.pbc.uhf.evgw.evKUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">evKUGW.check_convergence()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.evgw.html#momentGW.pbc.uhf.evgw.evKUGW.name"><code class="docutils literal notranslate"><span class="pre">evKUGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.evgw.html#momentGW.pbc.uhf.evgw.evKUGW.remove_unphysical_poles"><code class="docutils literal notranslate"><span class="pre">evKUGW.remove_unphysical_poles()</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.uhf.fock.html">momentGW.pbc.uhf.fock module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop"><code class="docutils literal notranslate"><span class="pre">FockLoop</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop.auxiliary_shift"><code class="docutils literal notranslate"><span class="pre">FockLoop.auxiliary_shift()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop.kernel"><code class="docutils literal notranslate"><span class="pre">FockLoop.kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop.naux"><code class="docutils literal notranslate"><span class="pre">FockLoop.naux</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop.nelec"><code class="docutils literal notranslate"><span class="pre">FockLoop.nelec</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop.nqmo"><code class="docutils literal notranslate"><span class="pre">FockLoop.nqmo</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop.search_chempot"><code class="docutils literal notranslate"><span class="pre">FockLoop.search_chempot()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop.solve_dyson"><code class="docutils literal notranslate"><span class="pre">FockLoop.solve_dyson()</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.uhf.fsgw.html">momentGW.pbc.uhf.fsgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.fsgw.html#momentGW.pbc.uhf.fsgw.fsKUGW"><code class="docutils literal notranslate"><span class="pre">fsKUGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.fsgw.html#momentGW.pbc.uhf.fsgw.fsKUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">fsKUGW.check_convergence()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.fsgw.html#momentGW.pbc.uhf.fsgw.fsKUGW.name"><code class="docutils literal notranslate"><span class="pre">fsKUGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.fsgw.html#momentGW.pbc.uhf.fsgw.fsKUGW.project_basis"><code class="docutils literal notranslate"><span class="pre">fsKUGW.project_basis()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.fsgw.html#momentGW.pbc.uhf.fsgw.fsKUGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">fsKUGW.self_energy_to_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.fsgw.html#momentGW.pbc.uhf.fsgw.fsKUGW.solver"><code class="docutils literal notranslate"><span class="pre">fsKUGW.solver</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.uhf.gw.html">momentGW.pbc.uhf.gw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW"><code class="docutils literal notranslate"><span class="pre">KUGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.ao2mo"><code class="docutils literal notranslate"><span class="pre">KUGW.ao2mo()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.build_se_moments"><code class="docutils literal notranslate"><span class="pre">KUGW.build_se_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.build_se_static"><code class="docutils literal notranslate"><span class="pre">KUGW.build_se_static()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.energy_gm"><code class="docutils literal notranslate"><span class="pre">KUGW.energy_gm()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.energy_hf"><code class="docutils literal notranslate"><span class="pre">KUGW.energy_hf()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.init_gf"><code class="docutils literal notranslate"><span class="pre">KUGW.init_gf()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.interpolate"><code class="docutils literal notranslate"><span class="pre">KUGW.interpolate()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.kernel"><code class="docutils literal notranslate"><span class="pre">KUGW.kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.make_rdm1"><code class="docutils literal notranslate"><span class="pre">KUGW.make_rdm1()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.name"><code class="docutils literal notranslate"><span class="pre">KUGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.solve_dyson"><code class="docutils literal notranslate"><span class="pre">KUGW.solve_dyson()</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.uhf.ints.html">momentGW.pbc.uhf.ints module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals"><code class="docutils literal notranslate"><span class="pre">KUIntegrals</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals.get_compression_metric"><code class="docutils literal notranslate"><span class="pre">KUIntegrals.get_compression_metric()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals.get_fock"><code class="docutils literal notranslate"><span class="pre">KUIntegrals.get_fock()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals.get_j"><code class="docutils literal notranslate"><span class="pre">KUIntegrals.get_j()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals.get_jk"><code class="docutils literal notranslate"><span class="pre">KUIntegrals.get_jk()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals.get_k"><code class="docutils literal notranslate"><span class="pre">KUIntegrals.get_k()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals.get_veff"><code class="docutils literal notranslate"><span class="pre">KUIntegrals.get_veff()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals.update_coeffs"><code class="docutils literal notranslate"><span class="pre">KUIntegrals.update_coeffs()</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.uhf.qsgw.html">momentGW.pbc.uhf.qsgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.qsgw.html#momentGW.pbc.uhf.qsgw.qsKUGW"><code class="docutils literal notranslate"><span class="pre">qsKUGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.qsgw.html#momentGW.pbc.uhf.qsgw.qsKUGW.build_static_potential"><code class="docutils literal notranslate"><span class="pre">qsKUGW.build_static_potential()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.qsgw.html#momentGW.pbc.uhf.qsgw.qsKUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">qsKUGW.check_convergence()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.qsgw.html#momentGW.pbc.uhf.qsgw.qsKUGW.name"><code class="docutils literal notranslate"><span class="pre">qsKUGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.qsgw.html#momentGW.pbc.uhf.qsgw.qsKUGW.project_basis"><code class="docutils literal notranslate"><span class="pre">qsKUGW.project_basis()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.qsgw.html#momentGW.pbc.uhf.qsgw.qsKUGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">qsKUGW.self_energy_to_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.qsgw.html#momentGW.pbc.uhf.qsgw.qsKUGW.solver"><code class="docutils literal notranslate"><span class="pre">qsKUGW.solver</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.uhf.scgw.html">momentGW.pbc.uhf.scgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.scgw.html#momentGW.pbc.uhf.scgw.scKUGW"><code class="docutils literal notranslate"><span class="pre">scKUGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.scgw.html#momentGW.pbc.uhf.scgw.scKUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">scKUGW.check_convergence()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.scgw.html#momentGW.pbc.uhf.scgw.scKUGW.name"><code class="docutils literal notranslate"><span class="pre">scKUGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.scgw.html#momentGW.pbc.uhf.scgw.scKUGW.remove_unphysical_poles"><code class="docutils literal notranslate"><span class="pre">scKUGW.remove_unphysical_poles()</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.pbc.uhf.tda.html">momentGW.pbc.uhf.tda module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.pbc.uhf.tda.html#momentGW.pbc.uhf.tda.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.tda.html#momentGW.pbc.uhf.tda.dTDA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.tda.html#momentGW.pbc.uhf.tda.dTDA.build_se_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_se_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.tda.html#momentGW.pbc.uhf.tda.dTDA.convolve"><code class="docutils literal notranslate"><span class="pre">dTDA.convolve()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.tda.html#momentGW.pbc.uhf.tda.dTDA.kernel"><code class="docutils literal notranslate"><span class="pre">dTDA.kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.pbc.uhf.tda.html#momentGW.pbc.uhf.tda.dTDA.nov"><code class="docutils literal notranslate"><span class="pre">dTDA.nov</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
 </ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.pbc.uhf.tda.dTDA.nov">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nov</span></span><a class="headerlink" href="#momentGW.pbc.uhf.tda.dTDA.nov" title="Link to this definition">¶</a></dt>
-<dd><p>Number of ov states in the screened Coulomb interaction.</p>
-</dd></dl>
-
-</dd></dl>
-
+</div>
 </section>
 <section id="module-momentGW.pbc.uhf">
 <span id="module-contents"></span><h2>Module contents<a class="headerlink" href="#module-momentGW.pbc.uhf" title="Link to this heading">¶</a></h2>
diff --git a/api/momentGW.pbc.uhf.ints.html b/api/momentGW.pbc.uhf.ints.html
new file mode 100644
index 00000000..5bcb5c79
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+++ b/api/momentGW.pbc.uhf.ints.html
@@ -0,0 +1,377 @@
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+            
+  <section id="module-momentGW.pbc.uhf.ints">
+<span id="momentgw-pbc-uhf-ints-module"></span><h1>momentGW.pbc.uhf.ints module<a class="headerlink" href="#module-momentGW.pbc.uhf.ints" title="Link to this heading">¶</a></h1>
+<p>Integral helpers with periodic boundary conditions and unrestricted
+reference.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.ints.</span></span><span class="sig-name descname"><span class="pre">KUIntegrals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_df</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ia'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">store_full</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals" title="momentGW.uhf.ints.UIntegrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">UIntegrals</span></code></a>, <a class="reference internal" href="momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals" title="momentGW.pbc.ints.KIntegrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">KIntegrals</span></code></a></p>
+<p>Container for the density-fitted integrals required for KUGW
+methods.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>with_df</strong><span class="classifier">pyscf.pbc.df.DF</span></dt><dd><p>Density fitting object.</p>
+</dd>
+<dt><strong>mo_coeff</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital coefficients at each k-point for each spin
+channel.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital occupations at each k-point for each spin
+channel.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Compression scheme to use. Default value is <cite>‘ia’</cite>. See
+<cite>momentGW.gw</cite> for more details.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Compression tolerance. Default value is <cite>1e-10</cite>. See
+<cite>momentGW.gw</cite> for more details.</p>
+</dd>
+<dt><strong>store_full</strong><span class="classifier">bool, optional</span></dt><dd><p>Store the full MO integrals in memory. Default value is
+<cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lai</span></code></dt><dd><p>Get the full uncompressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lia</span></code></dt><dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">occ,</span> <span class="pre">vir)</span></code> integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lpq</span></code></dt><dd><p>Get the full uncompressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lpx</span></code></dt><dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">dtype</span></code></dt><dd><p>Get the dtype of the integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">is_bare</span></code></dt><dd><p>Get a boolean flag indicating whether the integrals have no self-consistencies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">madelung</span></code></dt><dd><p>Return the Madelung constant for the lattice.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_g</span></code></dt><dd><p>Get the MO coefficients for the Green’s function.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_w</span></code></dt><dd><p>Get the MO coefficients for the screened Coulomb interaction.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_w</span></code></dt><dd><p>Get the MO occupation numbers for the screened Coulomb interaction.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of AOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></dt><dd><p>Get the number of auxiliary basis functions, after the compression.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux_full</span></code></dt><dd><p>Get the number of auxiliary basis functions, before the compression.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo_g</span></code></dt><dd><p>Get the number of MOs for the Green’s function.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo_w</span></code></dt><dd><p>Get the number of MOs for the screened Coulomb interaction.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc_w</span></code></dt><dd><p>Get the number of occupied MOs for the screened Coulomb interaction.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nvir</span></code></dt><dd><p>Get the number of virtual MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nvir_w</span></code></dt><dd><p>Get the number of virtual MOs for the screened Coulomb interaction.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_cderi_from_thc</span></code>()</p></td>
+<td><p>Build CDERIs using THC integrals imported from a h5py file.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_compression_metric" title="momentGW.pbc.uhf.ints.KUIntegrals.get_compression_metric"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_compression_metric</span></code></a>()</p></td>
+<td><p>Return the compression metric.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_ewald</span></code>(dm[, basis])</p></td>
+<td><p>Build the Ewald exchange divergence matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_fock" title="momentGW.pbc.uhf.ints.KUIntegrals.get_fock"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_fock</span></code></a>(dm, h1e, **kwargs)</p></td>
+<td><p>Build the Fock matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_j" title="momentGW.pbc.uhf.ints.KUIntegrals.get_j"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_j</span></code></a>(dm[, basis])</p></td>
+<td><p>Build the J matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_jk" title="momentGW.pbc.uhf.ints.KUIntegrals.get_jk"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_jk</span></code></a>(dm, **kwargs)</p></td>
+<td><p>Build the J and K matrices.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_k" title="momentGW.pbc.uhf.ints.KUIntegrals.get_k"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_k</span></code></a>(dm[, basis])</p></td>
+<td><p>Build the K matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_veff" title="momentGW.pbc.uhf.ints.KUIntegrals.get_veff"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_veff</span></code></a>(dm[, j, k])</p></td>
+<td><p>Build the effective potential.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">transform</span></code>([do_Lpq, do_Lpx, do_Lia])</p></td>
+<td><p>Transform the integrals in-place.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.ints.KUIntegrals.update_coeffs" title="momentGW.pbc.uhf.ints.KUIntegrals.update_coeffs"><code class="xref py py-obj docutils literal notranslate"><span class="pre">update_coeffs</span></code></a>([mo_coeff_g, mo_coeff_w, mo_occ_w])</p></td>
+<td><p>Update the MO coefficients for the Green's function and the screened Coulomb interaction.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals.get_compression_metric">
+<span class="sig-name descname"><span class="pre">get_compression_metric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_compression_metric" title="Link to this definition">¶</a></dt>
+<dd><p>Return the compression metric.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>rot</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Rotation matrix into the compressed auxiliary space.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals.get_fock">
+<span class="sig-name descname"><span class="pre">get_fock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">h1e</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_fock" title="Link to this definition">¶</a></dt>
+<dd><p>Build the Fock matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>h1e</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Core Hamiltonian matrix at each k-point for each spin
+channel.</p>
+</dd>
+<dt><strong>**kwargs</strong><span class="classifier">dict, optional</span></dt><dd><p>Additional keyword arguments for <cite>get_jk</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix at each k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>See <cite>get_jk</cite> for more information. The basis of <cite>h1e</cite> must be
+the same as <cite>dm</cite>.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals.get_j">
+<span class="sig-name descname"><span class="pre">get_j</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_j" title="Link to this definition">¶</a></dt>
+<dd><p>Build the J matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>basis</strong><span class="classifier">str, optional</span></dt><dd><p>Basis in which to build the J matrix. One of
+<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>vj</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>J matrix at each k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals.get_jk">
+<span class="sig-name descname"><span class="pre">get_jk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_jk" title="Link to this definition">¶</a></dt>
+<dd><p>Build the J and K matrices.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>vj</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>J matrix at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>vk</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>K matrix at each k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>See <cite>get_j</cite> and <cite>get_k</cite> for more information.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals.get_k">
+<span class="sig-name descname"><span class="pre">get_k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_k" title="Link to this definition">¶</a></dt>
+<dd><p>Build the K matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>basis</strong><span class="classifier">str, optional</span></dt><dd><p>Basis in which to build the K matrix. One of
+<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>vk</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>K matrix for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals.get_veff">
+<span class="sig-name descname"><span class="pre">get_veff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals.get_veff" title="Link to this definition">¶</a></dt>
+<dd><p>Build the effective potential.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>j</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>J matrix at each k-point for each spin channel. If <cite>None</cite>,
+compute it. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>k</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>K matrix at each k-point for each spin channel. If <cite>None</cite>,
+compute it. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>**kwargs</strong><span class="classifier">dict, optional</span></dt><dd><p>Additional keyword arguments for <cite>get_jk</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>veff</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Effective potential at each k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>See <cite>get_jk</cite> for more information.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.ints.KUIntegrals.update_coeffs">
+<span class="sig-name descname"><span class="pre">update_coeffs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_coeff_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.ints.KUIntegrals.update_coeffs" title="Link to this definition">¶</a></dt>
+<dd><p>Update the MO coefficients for the Green’s function and the
+screened Coulomb interaction.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_coeff_g</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Coefficients corresponding to the Green’s function at each
+k-point for each spin channel. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_coeff_w</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Coefficients corresponding to the screened Coulomb
+interaction at each k-point for each spin channel. Default
+value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_occ_w</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Occupations corresponding to the screened Coulomb
+interaction at each k-point for each spin channel. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>If <cite>mo_coeff_g</cite> is <cite>None</cite>, the Green’s function is assumed to
+remain in the basis in which it was originally defined, and
+vice-versa for <cite>mo_coeff_w</cite> and <cite>mo_occ_w</cite>. At least one of
+<cite>mo_coeff_g</cite> and <cite>mo_coeff_w</cite> must be provided.</p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
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+            
+  <section id="module-momentGW.pbc.uhf.qsgw">
+<span id="momentgw-pbc-uhf-qsgw-module"></span><h1>momentGW.pbc.uhf.qsgw module<a class="headerlink" href="#module-momentGW.pbc.uhf.qsgw" title="Link to this heading">¶</a></h1>
+<p>Spin-unrestricted quasiparticle self-consistent GW via self-energy
+moment constraints for periodic systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.qsgw.qsKUGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.qsgw.</span></span><span class="sig-name descname"><span class="pre">qsKUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.qsgw.qsKUGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW" title="momentGW.pbc.uhf.gw.KUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KUGW</span></code></a>, <a class="reference internal" href="momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW" title="momentGW.pbc.qsgw.qsKGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">qsKGW</span></code></a>, <a class="reference internal" href="momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW" title="momentGW.uhf.qsgw.qsUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">qsUGW</span></code></a></p>
+<p>Spin-unrestricted quasiparticle self-consistent GW via self-energy
+moment constraints for periodic systems.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.pbc.scf.KSCF</span></dt><dd><p>PySCF periodic mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>fc</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, apply finite size corrections. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>max_cycle_qp</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations in the quasiparticle equation
+loop. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_qp</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the density matrix in
+the quasiparticle equation loop. Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_logical</strong><span class="classifier">callable, optional</span></dt><dd><p>Function that takes an iterable of booleans as input indicating
+whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite>,
+<cite>conv_tol_qp</cite> have been satisfied, respectively, and returns a
+boolean indicating overall convergence. For example, the
+function <cite>all</cite> requires both metrics to be met, and <cite>any</cite>
+requires just one. Default value is <cite>all</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>diis_space_qp</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space in the quasiparticle
+loop. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>eta</strong><span class="classifier">float, optional</span></dt><dd><p>Small value to regularise the self-energy. Default value is
+<cite>1e-1</cite>.</p>
+</dd>
+<dt><strong>srg</strong><span class="classifier">float, optional</span></dt><dd><p>If non-zero, use the similarity renormalisation group approach
+of Marie and Loos in place of the <cite>eta</cite> regularisation. For
+value recommendations refer to their paper (arXiv:2303.05984).
+Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>solver</strong><span class="classifier">BaseGW, optional</span></dt><dd><p>Solver to use to obtain the self-energy. Compatible with any
+<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p>
+</dd>
+<dt><strong>solver_options</strong><span class="classifier">dict, optional</span></dt><dd><p>Keyword arguments to pass to the solver. Default value is an
+empty <cite>dict</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">cell</span></code></dt><dd><p>Get the unit cell.</p>
+</dd>
+<dt><strong>compression</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Alias for <cite>self.cell</cite>.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.uhf.qsgw.qsKUGW.name" title="momentGW.pbc.uhf.qsgw.qsKUGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><strong>solver_options</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.qsgw.qsKUGW.build_static_potential" title="momentGW.pbc.uhf.qsgw.qsKUGW.build_static_potential"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_static_potential</span></code></a>(mo_energy, se)</p></td>
+<td><p>Build the static potential approximation to the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.qsgw.qsKUGW.check_convergence" title="momentGW.pbc.uhf.qsgw.qsKUGW.check_convergence"><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code></a>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nmo</span></code>([per_kpoint])</p></td>
+<td><p>Number of orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nocc</span></code>([per_kpoint])</p></td>
+<td><p>Number of occupied orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">interpolate</span></code>(mf, nmom_max)</p></td>
+<td><p>Interpolate the object to a new k-point grid, represented by a new mean-field object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.qsgw.qsKUGW.project_basis" title="momentGW.pbc.uhf.qsgw.qsKUGW.project_basis"><code class="xref py py-obj docutils literal notranslate"><span class="pre">project_basis</span></code></a>(matrix, ovlp, mo1, mo2)</p></td>
+<td><p>Project a matrix from one basis to another.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.qsgw.qsKUGW.self_energy_to_moments" title="momentGW.pbc.uhf.qsgw.qsKUGW.self_energy_to_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">self_energy_to_moments</span></code></a>(se, nmom_max)</p></td>
+<td><p>Return the hole and particle moments for a self-energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.qsgw.qsKUGW.solver" title="momentGW.pbc.uhf.qsgw.qsKUGW.solver"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solver</span></code></a></p></td>
+<td><p>alias of <a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW" title="momentGW.pbc.uhf.gw.KUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KUGW</span></code></a></p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.qsgw.qsKUGW.build_static_potential">
+<span class="sig-name descname"><span class="pre">build_static_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.qsgw.qsKUGW.build_static_potential" title="Link to this definition">¶</a></dt>
+<dd><p>Build the static potential approximation to the self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies at each k-point for each spin
+channel.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy to approximate at each k-point for each spin
+channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se_qp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Static potential approximation to the self-energy at each
+k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.qsgw.qsKUGW.check_convergence">
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.qsgw.qsKUGW.check_convergence" title="Link to this definition">¶</a></dt>
+<dd><p>Check for convergence, and print a summary of changes.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies at each k-point for each spin
+channel.</p>
+</dd>
+<dt><strong>mo_energy_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies from the previous iteration at
+each k-point for each spin channel.</p>
+</dd>
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy at each k-point for
+each spin channel.</p>
+</dd>
+<dt><strong>th_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy from the previous
+iteration at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy at each k-point for each
+spin channel.</p>
+</dd>
+<dt><strong>tp_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy from the previous
+iteration at each k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.qsgw.qsKUGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.uhf.qsgw.qsKUGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.qsgw.qsKUGW.project_basis">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.qsgw.qsKUGW.project_basis" title="Link to this definition">¶</a></dt>
+<dd><p>Project a matrix from one basis to another.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>matrix</strong><span class="classifier">numpy.ndarray or tuple of dyson.Lehmann</span></dt><dd><p>Matrix to project at each k-point for each spin channel. Can
+also be a tuple of <cite>dyson.Lehmann</cite> objects, in which case the
+<cite>couplings</cite> attributes are projected.</p>
+</dd>
+<dt><strong>ovlp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Overlap matrix in the shared (AO) basis at each k-point.</p>
+</dd>
+<dt><strong>mo1</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First basis, rotates from the shared (AO) basis into the
+basis of <cite>matrix</cite> at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>mo2</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Second basis, rotates from the shared (AO) basis into the
+desired basis of the output at each k-point for each spin
+channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>proj</strong><span class="classifier">numpy.ndarray or tuple of dyson.Lehmann</span></dt><dd><p>Matrix projected into the desired basis at each k-point
+for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.qsgw.qsKUGW.self_energy_to_moments">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.qsgw.qsKUGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Return the hole and particle moments for a self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy to compute the moments of at each k-point
+for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Hole moments at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Particle moments at each k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.qsgw.qsKUGW.solver">
+<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.pbc.uhf.qsgw.qsKUGW.solver" title="Link to this definition">¶</a></dt>
+<dd><p>alias of <a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW" title="momentGW.pbc.uhf.gw.KUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KUGW</span></code></a></p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
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+  <section id="module-momentGW.pbc.uhf.scgw">
+<span id="momentgw-pbc-uhf-scgw-module"></span><h1>momentGW.pbc.uhf.scgw module<a class="headerlink" href="#module-momentGW.pbc.uhf.scgw" title="Link to this heading">¶</a></h1>
+<p>Spin-unrestricted self-consistent GW via self-energy moment constraints
+for periodic systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.scgw.scKUGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.scgw.</span></span><span class="sig-name descname"><span class="pre">scKUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.scgw.scKUGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW" title="momentGW.pbc.uhf.gw.KUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">KUGW</span></code></a>, <a class="reference internal" href="momentGW.pbc.scgw.html#momentGW.pbc.scgw.scKGW" title="momentGW.pbc.scgw.scKGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">scKGW</span></code></a>, <a class="reference internal" href="momentGW.uhf.scgw.html#momentGW.uhf.scgw.scUGW" title="momentGW.uhf.scgw.scUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">scUGW</span></code></a></p>
+<p>Spin-unrestricted self-consistent GW via self-energy moment
+constraints for periodic systems.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.pbc.scf.KSCF</span></dt><dd><p>PySCF periodic mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>fc</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, apply finite size corrections. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>g0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>w0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the screened Coulomb interaction. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">cell</span></code></dt><dd><p>Get the unit cell.</p>
+</dd>
+<dt><strong>compression</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Alias for <cite>self.cell</cite>.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.uhf.scgw.scKUGW.name" title="momentGW.pbc.uhf.scgw.scKUGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.scgw.scKUGW.check_convergence" title="momentGW.pbc.uhf.scgw.scKUGW.check_convergence"><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code></a>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nmo</span></code>([per_kpoint])</p></td>
+<td><p>Number of orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_nocc</span></code>([per_kpoint])</p></td>
+<td><p>Number of occupied orbitals for k-point calculations.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">interpolate</span></code>(mf, nmom_max)</p></td>
+<td><p>Interpolate the object to a new k-point grid, represented by a new mean-field object.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.scgw.scKUGW.remove_unphysical_poles" title="momentGW.pbc.uhf.scgw.scKUGW.remove_unphysical_poles"><code class="xref py py-obj docutils literal notranslate"><span class="pre">remove_unphysical_poles</span></code></a>(gf)</p></td>
+<td><p>Remove unphysical poles from the Green's function to stabilise iterations, according to the threshold <cite>self.weight_tol</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.scgw.scKUGW.check_convergence">
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.scgw.scKUGW.check_convergence" title="Link to this definition">¶</a></dt>
+<dd><p>Check for convergence, and print a summary of changes.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies at each k-point for each spin
+channel.</p>
+</dd>
+<dt><strong>mo_energy_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies from the previous iteration at
+each k-point for each spin channel.</p>
+</dd>
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy at each k-point for
+each spin channel.</p>
+</dd>
+<dt><strong>th_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy from the previous
+iteration at each k-point for each spin channel.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy at each k-point for each
+spin channel.</p>
+</dd>
+<dt><strong>tp_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy from the previous
+iteration at each k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.scgw.scKUGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.pbc.uhf.scgw.scKUGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.scgw.scKUGW.remove_unphysical_poles">
+<span class="sig-name descname"><span class="pre">remove_unphysical_poles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.scgw.scKUGW.remove_unphysical_poles" title="Link to this definition">¶</a></dt>
+<dd><p>Remove unphysical poles from the Green’s function to stabilise
+iterations, according to the threshold <cite>self.weight_tol</cite>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of tuple of dyson.Lehmann</span></dt><dd><p>Green’s function at each k-point for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf_out</strong><span class="classifier">tuple of tuple of dyson.Lehmann</span></dt><dd><p>Green’s function at each k-point for each spin channel, with
+potentially fewer poles.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
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+            
+  <section id="module-momentGW.pbc.uhf.tda">
+<span id="momentgw-pbc-uhf-tda-module"></span><h1>momentGW.pbc.uhf.tda module<a class="headerlink" href="#module-momentGW.pbc.uhf.tda" title="Link to this heading">¶</a></h1>
+<p>Construct TDA moments with periodic boundary conditions and unrestricted
+references.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.tda.dTDA">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.pbc.uhf.tda.</span></span><span class="sig-name descname"><span class="pre">dTDA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.tda.dTDA" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA" title="momentGW.pbc.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a>, <a class="reference internal" href="momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA" title="momentGW.uhf.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a></p>
+<p>Compute the self-energy moments using dTDA and numerical
+integration with periodic boundary conditions and unrestricted
+references.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseKUGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">KUIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+<dt><strong>mo_energy</strong><span class="classifier">dict, optional</span></dt><dd><p>Molecular orbital energies at each k-point for each spin channel.
+Keys are “g” and “w” for the Green’s function and screened
+Coulomb interaction, respectively. If <cite>None</cite>, use <cite>gw.mo_energy</cite>
+for both. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">dict, optional</span></dt><dd><p>Molecular orbital occupancies at each k-point for each spin
+channel. Keys are “g” and “w” for the Green’s function and
+screened Coulomb interaction, respectively. If <cite>None</cite>, use
+<cite>gw.mo_occ</cite> for both. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">kpts</span></code></dt><dd><p>Get the k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></dt><dd><p>Get the number of auxiliaries.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nkpts</span></code></dt><dd><p>Get the number of k-points.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.pbc.uhf.tda.dTDA.nov" title="momentGW.pbc.uhf.tda.dTDA.nov"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nov</span></code></a></dt><dd><p>Number of ov states in the screened Coulomb interaction.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moment_inv</span></code>()</p></td>
+<td><p>Build the first inverse (<cite>n=-1</cite>) moment of the density-density response.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.tda.dTDA.build_dd_moments" title="momentGW.pbc.uhf.tda.dTDA.build_dd_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moments</span></code></a>()</p></td>
+<td><p>Build the moments of the density-density response.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dp_moments</span></code>()</p></td>
+<td><p>Build the moments of the dynamic polarizability for optical spectra calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.tda.dTDA.build_se_moments" title="momentGW.pbc.uhf.tda.dTDA.build_se_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code></a>(moments_dd)</p></td>
+<td><p>Build the moments of the self-energy via convolution.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.tda.dTDA.convolve" title="momentGW.pbc.uhf.tda.dTDA.convolve"><code class="xref py py-obj docutils literal notranslate"><span class="pre">convolve</span></code></a>(eta[, mo_energy_g, mo_occ_g])</p></td>
+<td><p>Handle the convolution of the moments of the Green's function and screened Coulomb interaction.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.pbc.uhf.tda.dTDA.kernel" title="momentGW.pbc.uhf.tda.dTDA.kernel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code></a>([exact])</p></td>
+<td><p>Run the polarizability calculation to compute moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_size</span></code>(n)</p></td>
+<td><p>Return the number of states in the current process for total size <cite>n</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_slice</span></code>(n)</p></td>
+<td><p>Return the start and end index for the current process for total size <cite>n</cite>.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.tda.dTDA.build_dd_moments">
+<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.tda.dTDA.build_dd_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the density-density response.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moments</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response at each k-point
+for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.tda.dTDA.build_se_moments">
+<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moments_dd</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.tda.dTDA.build_se_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the self-energy via convolution.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moments_dd</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response at each k-point.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy at each k-point for each
+spin channel.</p>
+</dd>
+<dt><strong>moments_vir</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy at each k-point for each
+spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.tda.dTDA.convolve">
+<span class="sig-name descname"><span class="pre">convolve</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.tda.dTDA.convolve" title="Link to this definition">¶</a></dt>
+<dd><p>Handle the convolution of the moments of the Green’s function
+and screened Coulomb interaction.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>eta</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response partly transformed
+into moments of the screened Coulomb interaction, at each
+k-point for each spin channel.</p>
+</dd>
+<dt><strong>mo_energy_g</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Energies of the Green’s function at each k-point for each
+spin channel. If <cite>None</cite>, use <cite>self.mo_energy_g</cite>. Default
+value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_occ_g</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Occupancies of the Green’s function at each k-point for each
+spin channel. If <cite>None</cite>, use <cite>self.mo_occ_g</cite>. Default value
+is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy at each k-point for each
+spin channel.</p>
+</dd>
+<dt><strong>moments_vir</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy at each k-point for each
+spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.tda.dTDA.kernel">
+<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exact</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.pbc.uhf.tda.dTDA.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Run the polarizability calculation to compute moments of the
+self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>exact</strong><span class="classifier">bool, optional</span></dt><dd><p>Has no effect and is only present for compatibility with
+<cite>dRPA</cite>. Default value is <cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy at each k-point for each
+spin channel.</p>
+</dd>
+<dt><strong>moments_vir</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy at each k-point for each
+spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.pbc.uhf.tda.dTDA.nov">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nov</span></span><a class="headerlink" href="#momentGW.pbc.uhf.tda.dTDA.nov" title="Link to this definition">¶</a></dt>
+<dd><p>Number of ov states in the screened Coulomb interaction.</p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
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+            
+  <section id="module-momentGW.qsgw">
+<span id="momentgw-qsgw-module"></span><h1>momentGW.qsgw module<a class="headerlink" href="#module-momentGW.qsgw" title="Link to this heading">¶</a></h1>
+<p>Spin-restricted quasiparticle self-consistent GW via self-energy moment
+constraints for molecular systems.</p>
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.qsgw.kernel">
+<span class="sig-prename descclassname"><span class="pre">momentGW.qsgw.</span></span><span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.qsgw.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Moment-constrained quasiparticle self-consistent GW.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>moments</strong><span class="classifier">tuple of numpy.ndarray, optional</span></dt><dd><p>Tuple of (hole, particle) moments, if passed then they will
+be used  as the initial guess instead of calculating them.
+Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function object.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy object.</p>
+</dd>
+<dt><strong>qp_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Quasiparticle energies.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.qsgw.</span></span><span class="sig-name descname"><span class="pre">qsGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.qsgw.qsGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p>
+<p>Spin-restricted quasiparticle self-consistent GW via self-energy
+moment constraints for molecules.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.scf.SCF</span></dt><dd><p>PySCF mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>max_cycle_qp</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations in the quasiparticle equation
+loop. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_qp</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the density matrix in
+the quasiparticle equation loop. Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_logical</strong><span class="classifier">callable, optional</span></dt><dd><p>Function that takes an iterable of booleans as input indicating
+whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite>,
+<cite>conv_tol_qp</cite> have been satisfied, respectively, and returns a
+boolean indicating overall convergence. For example, the
+function <cite>all</cite> requires both metrics to be met, and <cite>any</cite>
+requires just one. Default value is <cite>all</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>diis_space_qp</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space in the quasiparticle
+loop. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>eta</strong><span class="classifier">float, optional</span></dt><dd><p>Small value to regularise the self-energy. Default value is
+<cite>1e-1</cite>.</p>
+</dd>
+<dt><strong>srg</strong><span class="classifier">float, optional</span></dt><dd><p>If non-zero, use the similarity renormalisation group approach
+of Marie and Loos in place of the <cite>eta</cite> regularisation. For
+value recommendations refer to their paper (arXiv:2303.05984).
+Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>solver</strong><span class="classifier">BaseGW, optional</span></dt><dd><p>Solver to use to obtain the self-energy. Compatible with any
+<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p>
+</dd>
+<dt><strong>solver_options</strong><span class="classifier">dict, optional</span></dt><dd><p>Keyword arguments to pass to the solver. Default value is an
+empty <cite>dict</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.qsgw.qsGW.has_fock_loop" title="momentGW.qsgw.qsGW.has_fock_loop"><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></a></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Get the molecule object.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.qsgw.qsGW.name" title="momentGW.qsgw.qsGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><strong>solver_options</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.qsgw.qsGW.build_static_potential" title="momentGW.qsgw.qsGW.build_static_potential"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_static_potential</span></code></a>(mo_energy, se)</p></td>
+<td><p>Build the static potential approximation to the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.qsgw.qsGW.check_convergence" title="momentGW.qsgw.qsGW.check_convergence"><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code></a>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.qsgw.qsGW.conv_logical" title="momentGW.qsgw.qsGW.conv_logical"><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code></a>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.qsgw.qsGW.project_basis" title="momentGW.qsgw.qsGW.project_basis"><code class="xref py py-obj docutils literal notranslate"><span class="pre">project_basis</span></code></a>(matrix, ovlp, mo1, mo2)</p></td>
+<td><p>Project a matrix from one basis to another.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.qsgw.qsGW.self_energy_to_moments" title="momentGW.qsgw.qsGW.self_energy_to_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">self_energy_to_moments</span></code></a>(se, nmom_max)</p></td>
+<td><p>Return the hole and particle moments for a self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.qsgw.qsGW.solver" title="momentGW.qsgw.qsGW.solver"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solver</span></code></a></p></td>
+<td><p>alias of <a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.build_static_potential">
+<span class="sig-name descname"><span class="pre">build_static_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.qsgw.qsGW.build_static_potential" title="Link to this definition">¶</a></dt>
+<dd><p>Build the static potential approximation to the self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy to approximate.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se_qp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Static potential approximation to the self-energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.check_convergence">
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.qsgw.qsGW.check_convergence" title="Link to this definition">¶</a></dt>
+<dd><p>Check for convergence, and print a summary of changes.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies.</p>
+</dd>
+<dt><strong>mo_energy_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies from the previous iteration.</p>
+</dd>
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy.</p>
+</dd>
+<dt><strong>th_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy from the previous
+iteration.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy.</p>
+</dd>
+<dt><strong>tp_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy from the previous iteration.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.conv_logical">
+<span class="sig-name descname"><span class="pre">conv_logical</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iterable</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">/</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.qsgw.qsGW.conv_logical" title="Link to this definition">¶</a></dt>
+<dd><p>Return True if bool(x) is True for all values x in the iterable.</p>
+<p>If the iterable is empty, return True.</p>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.conv_tol">
+<span class="sig-name descname"><span class="pre">conv_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.conv_tol" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.conv_tol_moms">
+<span class="sig-name descname"><span class="pre">conv_tol_moms</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-06</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.conv_tol_moms" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.conv_tol_qp">
+<span class="sig-name descname"><span class="pre">conv_tol_qp</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.conv_tol_qp" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.damping">
+<span class="sig-name descname"><span class="pre">damping</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.damping" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.diis_space">
+<span class="sig-name descname"><span class="pre">diis_space</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.diis_space" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.diis_space_qp">
+<span class="sig-name descname"><span class="pre">diis_space_qp</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.diis_space_qp" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.eta">
+<span class="sig-name descname"><span class="pre">eta</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.1</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.eta" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.has_fock_loop">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_fock_loop</span></span><a class="headerlink" href="#momentGW.qsgw.qsGW.has_fock_loop" title="Link to this definition">¶</a></dt>
+<dd><p>Get a boolean indicating whether the solver requires a Fock
+loop. In qsGW, this is always <cite>True</cite>.</p>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.max_cycle">
+<span class="sig-name descname"><span class="pre">max_cycle</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.max_cycle" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.max_cycle_qp">
+<span class="sig-name descname"><span class="pre">max_cycle_qp</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.max_cycle_qp" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.qsgw.qsGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.project_basis">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.qsgw.qsGW.project_basis" title="Link to this definition">¶</a></dt>
+<dd><p>Project a matrix from one basis to another.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>matrix</strong><span class="classifier">numpy.ndarray or dyson.Lehmann</span></dt><dd><p>Matrix to project. Can also be a <cite>dyson.Lehmann</cite> or object, in
+which case the <cite>couplings</cite> attribute is projected.</p>
+</dd>
+<dt><strong>ovlp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Overlap matrix in the shared (AO) basis.</p>
+</dd>
+<dt><strong>mo1</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First basis, rotates from the shared (AO) basis into the
+basis of <cite>matrix</cite>.</p>
+</dd>
+<dt><strong>mo2</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Second basis, rotates from the shared (AO) basis into the
+desired basis of the output.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>projected_matrix</strong><span class="classifier">numpy.ndarray or dyson.Lehmann</span></dt><dd><p>Matrix projected into the desired basis.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.self_energy_to_moments">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.qsgw.qsGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Return the hole and particle moments for a self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy to compute the moments of.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Hole moments.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Particle moments.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.solver">
+<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.qsgw.qsGW.solver" title="Link to this definition">¶</a></dt>
+<dd><p>alias of <a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.solver_options">
+<span class="sig-name descname"><span class="pre">solver_options</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.solver_options" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.qsgw.qsGW.srg">
+<span class="sig-name descname"><span class="pre">srg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="headerlink" href="#momentGW.qsgw.qsGW.srg" title="Link to this definition">¶</a></dt>
+<dd></dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
+      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
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+<h3>Navigation</h3>
+
+<div class="relations">
+<h3>Related Topics</h3>
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+  <li><a href="../index.html">Documentation overview</a><ul>
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+  <section id="module-momentGW.rpa">
+<span id="momentgw-rpa-module"></span><h1>momentGW.rpa module<a class="headerlink" href="#module-momentGW.rpa" title="Link to this heading">¶</a></h1>
+<p>Construct RPA moments.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.rpa.</span></span><span class="sig-name descname"><span class="pre">dRPA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA" title="momentGW.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a></p>
+<p>Compute the self-energy moments using dRPA and numerical integration.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+<dt><strong>mo_energy</strong><span class="classifier">dict, optional</span></dt><dd><p>Molecular orbital energies. Keys are “g” and “w” for the Green’s
+function and screened Coulomb interaction, respectively.
+If <cite>None</cite>, use <cite>gw.mo_energy</cite> for both. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">dict, optional</span></dt><dd><p>Molecular orbital occupancies. Keys are “g” and “w” for the
+Green’s function and screened Coulomb interaction, respectively.
+If <cite>None</cite>, use <cite>gw.mo_occ</cite> for both. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>See <cite>momentGW.tda.dTDA.__init__</cite> for initialisation details and
+<cite>momentGW.tda.dTDA.kernel</cite> for calculation run details.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Attributes<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></dt><dd><p>Get the number of auxiliaries.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nov</span></code></dt><dd><p>Get the number of ov states in the screened Coulomb interaction.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moment_inv</span></code>()</p></td>
+<td><p>Build the first inverse (<cite>n=-1</cite>) moment of the density-density response.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.rpa.dRPA.build_dd_moments" title="momentGW.rpa.dRPA.build_dd_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moments</span></code></a>([integral])</p></td>
+<td><p>Build the moments of the density-density response.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.rpa.dRPA.build_dd_moments_exact" title="momentGW.rpa.dRPA.build_dd_moments_exact"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moments_exact</span></code></a>()</p></td>
+<td><p>Build the exact moments of the density-density response.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.rpa.dRPA.build_dp_moments" title="momentGW.rpa.dRPA.build_dp_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dp_moments</span></code></a>()</p></td>
+<td><p>Build the moments of the dynamic polarizability for optical spectra calculations.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(moments_dd)</p></td>
+<td><p>Build the moments of the self-energy via convolution.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">convolve</span></code>(eta[, eta_orders, mo_energy_g, ...])</p></td>
+<td><p>Handle the convolution of the moments of the Green's function and screened Coulomb interaction.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.rpa.dRPA.estimate_error_clencur" title="momentGW.rpa.dRPA.estimate_error_clencur"><code class="xref py py-obj docutils literal notranslate"><span class="pre">estimate_error_clencur</span></code></a>(i4, i2[, imag_tol])</p></td>
+<td><p>Estimate the quadrature error for Clenshaw-Curtis quadrature.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.rpa.dRPA.eval_diag_main_integral" title="momentGW.rpa.dRPA.eval_diag_main_integral"><code class="xref py py-obj docutils literal notranslate"><span class="pre">eval_diag_main_integral</span></code></a>(quad, d, diag_eri)</p></td>
+<td><p>Evaluate the diagonal of the main integral.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.rpa.dRPA.eval_diag_offset_integral" title="momentGW.rpa.dRPA.eval_diag_offset_integral"><code class="xref py py-obj docutils literal notranslate"><span class="pre">eval_diag_offset_integral</span></code></a>(quad, d, diag_eri)</p></td>
+<td><p>Evaluate the diagonal of the offset integral.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.rpa.dRPA.eval_main_integral" title="momentGW.rpa.dRPA.eval_main_integral"><code class="xref py py-obj docutils literal notranslate"><span class="pre">eval_main_integral</span></code></a>(quad, d[, Lia])</p></td>
+<td><p>Evaluate the main integral.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.rpa.dRPA.eval_offset_integral" title="momentGW.rpa.dRPA.eval_offset_integral"><code class="xref py py-obj docutils literal notranslate"><span class="pre">eval_offset_integral</span></code></a>(quad, d[, Lia])</p></td>
+<td><p>Evaluate the offset integral.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.rpa.dRPA.gen_clencur_quad_inf" title="momentGW.rpa.dRPA.gen_clencur_quad_inf"><code class="xref py py-obj docutils literal notranslate"><span class="pre">gen_clencur_quad_inf</span></code></a>([even])</p></td>
+<td><p>Generate quadrature points and weights for Clenshaw-Curtis quadrature over an <code class="docutils literal notranslate"><span class="pre">(-inf,</span> <span class="pre">+inf)</span></code>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.rpa.dRPA.gen_gausslag_quad_semiinf" title="momentGW.rpa.dRPA.gen_gausslag_quad_semiinf"><code class="xref py py-obj docutils literal notranslate"><span class="pre">gen_gausslag_quad_semiinf</span></code></a>()</p></td>
+<td><p>Generate quadrature points and weights for Gauss-Laguerre quadrature over an <code class="docutils literal notranslate"><span class="pre">(0,</span> <span class="pre">+inf)</span></code>.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.rpa.dRPA.get_optimal_quad" title="momentGW.rpa.dRPA.get_optimal_quad"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_optimal_quad</span></code></a>(bare_quad, integrand, exact)</p></td>
+<td><p>Get the optimal quadrature.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.rpa.dRPA.integrate" title="momentGW.rpa.dRPA.integrate"><code class="xref py py-obj docutils literal notranslate"><span class="pre">integrate</span></code></a>()</p></td>
+<td><p>Optimise the quadrature and perform the integration for the zeroth moment.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>([exact])</p></td>
+<td><p>Run the polarizability calculation to compute moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_size</span></code>(n)</p></td>
+<td><p>Return the number of states in the current process for total size <cite>n</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_slice</span></code>(n)</p></td>
+<td><p>Return the start and end index for the current process for total size <cite>n</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.rpa.dRPA.optimise_main_quad" title="momentGW.rpa.dRPA.optimise_main_quad"><code class="xref py py-obj docutils literal notranslate"><span class="pre">optimise_main_quad</span></code></a>(d, diag_eri[, name])</p></td>
+<td><p>Optimise the grid spacing of Clenshaw-Curtis quadrature for the main integral.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.rpa.dRPA.optimise_offset_quad" title="momentGW.rpa.dRPA.optimise_offset_quad"><code class="xref py py-obj docutils literal notranslate"><span class="pre">optimise_offset_quad</span></code></a>(d, diag_eri[, name])</p></td>
+<td><p>Optimise the grid spacing of Gauss-Laguerre quadrature for the offset integral.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.rpa.dRPA.rescale_quad" title="momentGW.rpa.dRPA.rescale_quad"><code class="xref py py-obj docutils literal notranslate"><span class="pre">rescale_quad</span></code></a>(bare_quad, a)</p></td>
+<td><p>Rescale quadrature for grid space <cite>a</cite>.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA.build_dd_moments">
+<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integral</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.build_dd_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the density-density response.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integral</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Integral array, including the offset part. If <cite>None</cite>,
+calculate from scratch. Default is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA.build_dd_moments_exact">
+<span class="sig-name descname"><span class="pre">build_dd_moments_exact</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.build_dd_moments_exact" title="Link to this definition">¶</a></dt>
+<dd><p>Build the exact moments of the density-density response.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moments</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA.build_dp_moments">
+<span class="sig-name descname"><span class="pre">build_dp_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.build_dp_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the dynamic polarizability for optical
+spectra calculations.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moments</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the dynamic polarizability.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA.estimate_error_clencur">
+<span class="sig-name descname"><span class="pre">estimate_error_clencur</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">i2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">imag_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.estimate_error_clencur" title="Link to this definition">¶</a></dt>
+<dd><p>Estimate the quadrature error for Clenshaw-Curtis quadrature.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>i4</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Integral at one-quarter the number of points.</p>
+</dd>
+<dt><strong>i2</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Integral at one-half the number of points.</p>
+</dd>
+<dt><strong>imag_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Threshold to consider the imaginary part of a root to be zero.
+Default value is <cite>1e-10</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>error</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Estimated error.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA.eval_diag_main_integral">
+<span class="sig-name descname"><span class="pre">eval_diag_main_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diag_eri</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.eval_diag_main_integral" title="Link to this definition">¶</a></dt>
+<dd><p>Evaluate the diagonal of the main integral.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>quad</strong><span class="classifier">tuple</span></dt><dd><p>The quadrature points and weights.</p>
+</dd>
+<dt><strong>d</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Orbital energy differences.</p>
+</dd>
+<dt><strong>diag_eri</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Diagonal of the ERIs.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>integral</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Main integral.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA.eval_diag_offset_integral">
+<span class="sig-name descname"><span class="pre">eval_diag_offset_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diag_eri</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.eval_diag_offset_integral" title="Link to this definition">¶</a></dt>
+<dd><p>Evaluate the diagonal of the offset integral.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>quad</strong><span class="classifier">tuple</span></dt><dd><p>The quadrature points and weights.</p>
+</dd>
+<dt><strong>d</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Orbital energy differences.</p>
+</dd>
+<dt><strong>diag_eri</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Diagonal of the ERIs.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>integral</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Offset integral.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA.eval_main_integral">
+<span class="sig-name descname"><span class="pre">eval_main_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.eval_main_integral" title="Link to this definition">¶</a></dt>
+<dd><p>Evaluate the main integral.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>quad</strong><span class="classifier">tuple</span></dt><dd><p>The quadrature points and weights.</p>
+</dd>
+<dt><strong>d</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Orbital energy differences.</p>
+</dd>
+<dt><strong>Lia</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The (aux, W occ, W vir) integral array. If <cite>None</cite>, use
+<cite>self.integrals.Lia</cite>. Keyword argument allows for the use of
+this function with <cite>uhf</cite> and <cite>pbc</cite> modules.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>integral</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Offset integral.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA.eval_offset_integral">
+<span class="sig-name descname"><span class="pre">eval_offset_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.eval_offset_integral" title="Link to this definition">¶</a></dt>
+<dd><p>Evaluate the offset integral.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>quad</strong><span class="classifier">tuple</span></dt><dd><p>The quadrature points and weights.</p>
+</dd>
+<dt><strong>d</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Orbital energy differences.</p>
+</dd>
+<dt><strong>Lia</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>The <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> integral array. If <cite>None</cite>, use
+<cite>self.integrals.Lia</cite>. Keyword argument allows for the use of
+this function with <cite>uhf</cite> and <cite>pbc</cite> modules.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>integral</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Offset integral.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA.gen_clencur_quad_inf">
+<span class="sig-name descname"><span class="pre">gen_clencur_quad_inf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.gen_clencur_quad_inf" title="Link to this definition">¶</a></dt>
+<dd><p>Generate quadrature points and weights for Clenshaw-Curtis
+quadrature over an <code class="docutils literal notranslate"><span class="pre">(-inf,</span> <span class="pre">+inf)</span></code>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>even</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to assume an even grid. Default is <cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>points</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Quadrature points.</p>
+</dd>
+<dt><strong>weights</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Quadrature weights.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA.gen_gausslag_quad_semiinf">
+<span class="sig-name descname"><span class="pre">gen_gausslag_quad_semiinf</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.gen_gausslag_quad_semiinf" title="Link to this definition">¶</a></dt>
+<dd><p>Generate quadrature points and weights for Gauss-Laguerre
+quadrature over an <code class="docutils literal notranslate"><span class="pre">(0,</span> <span class="pre">+inf)</span></code>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>points</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Quadrature points.</p>
+</dd>
+<dt><strong>weights</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Quadrature weights.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA.get_optimal_quad">
+<span class="sig-name descname"><span class="pre">get_optimal_quad</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bare_quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrand</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exact</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.get_optimal_quad" title="Link to this definition">¶</a></dt>
+<dd><p>Get the optimal quadrature.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>bare_quad</strong><span class="classifier">tuple</span></dt><dd><p>The quadrature points and weights.</p>
+</dd>
+<dt><strong>integrand</strong><span class="classifier">function</span></dt><dd><p>The integrand function.</p>
+</dd>
+<dt><strong>exact</strong><span class="classifier">float</span></dt><dd><p>The exact value of the integral.</p>
+</dd>
+<dt><strong>name</strong><span class="classifier">str, optional</span></dt><dd><p>Name of the integral. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>points</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The quadrature points.</p>
+</dd>
+<dt><strong>weights</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The quadrature weights.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA.integrate">
+<span class="sig-name descname"><span class="pre">integrate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.integrate" title="Link to this definition">¶</a></dt>
+<dd><p>Optimise the quadrature and perform the integration for the
+zeroth moment.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integral</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Integral array, including the offset part.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA.optimise_main_quad">
+<span class="sig-name descname"><span class="pre">optimise_main_quad</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diag_eri</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'main'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.optimise_main_quad" title="Link to this definition">¶</a></dt>
+<dd><p>Optimise the grid spacing of Clenshaw-Curtis quadrature for the
+main integral.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>d</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Orbital energy differences.</p>
+</dd>
+<dt><strong>diag_eri</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Diagonal of the ERIs.</p>
+</dd>
+<dt><strong>name</strong><span class="classifier">str, optional</span></dt><dd><p>Name of the integral. Default value is <cite>“main”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>points</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The quadrature points.</p>
+</dd>
+<dt><strong>weights</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The quadrature weights.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA.optimise_offset_quad">
+<span class="sig-name descname"><span class="pre">optimise_offset_quad</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diag_eri</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'offset'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.optimise_offset_quad" title="Link to this definition">¶</a></dt>
+<dd><p>Optimise the grid spacing of Gauss-Laguerre quadrature for the
+offset integral.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>d</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Orbital energy differences.</p>
+</dd>
+<dt><strong>diag_eri</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Diagonal of the ERIs.</p>
+</dd>
+<dt><strong>name</strong><span class="classifier">str, optional</span></dt><dd><p>Name of the integral. Default value is <cite>“offset”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>points</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The quadrature points.</p>
+</dd>
+<dt><strong>weights</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The quadrature weights.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.rpa.dRPA.rescale_quad">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rescale_quad</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bare_quad</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.rpa.dRPA.rescale_quad" title="Link to this definition">¶</a></dt>
+<dd><p>Rescale quadrature for grid space <cite>a</cite>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>bare_quad</strong><span class="classifier">tuple</span></dt><dd><p>The quadrature points and weights.</p>
+</dd>
+<dt><strong>a</strong><span class="classifier">float</span></dt><dd><p>Grid spacing.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>points</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The quadrature points.</p>
+</dd>
+<dt><strong>weights</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The quadrature weights.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
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+            
+  <section id="module-momentGW.scgw">
+<span id="momentgw-scgw-module"></span><h1>momentGW.scgw module<a class="headerlink" href="#module-momentGW.scgw" title="Link to this heading">¶</a></h1>
+<p>Spin-restricted self-consistent GW via self-energy moment constraitns
+for molecular systems.</p>
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.scgw.kernel">
+<span class="sig-prename descclassname"><span class="pre">momentGW.scgw.</span></span><span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.scgw.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Moment-constrained self-consistent GW.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>moments</strong><span class="classifier">tuple of numpy.ndarray, optional</span></dt><dd><p>Tuple of (hole, particle) moments, if passed then they will
+be used  as the initial guess instead of calculating them.
+Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Green’s function object.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann</span></dt><dd><p>Self-energy object.</p>
+</dd>
+<dt><strong>qp_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Quasiparticle energies. Always <cite>None</cite> for scGW, returned for
+compatibility with other scGW methods.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.scgw.scGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.scgw.</span></span><span class="sig-name descname"><span class="pre">scGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.scgw.scGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW" title="momentGW.evgw.evGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">evGW</span></code></a></p>
+<p>Spin-restricted self-consistent GW via self-energy moment
+constraints for molecules.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.scf.SCF</span></dt><dd><p>PySCF mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>g0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>w0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the screened Coulomb interaction. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Get the molecule object.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.scgw.scGW.name" title="momentGW.scgw.scGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">remove_unphysical_poles</span></code>(gf)</p></td>
+<td><p>Remove unphysical poles from the Green's function to stabilise iterations, according to the threshold <cite>self.weight_tol</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.scgw.scGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.scgw.scGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
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+            
+  <section id="module-momentGW.tda">
+<span id="momentgw-tda-module"></span><h1>momentGW.tda module<a class="headerlink" href="#module-momentGW.tda" title="Link to this heading">¶</a></h1>
+<p>Construct TDA moments.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.tda.dTDA">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.tda.</span></span><span class="sig-name descname"><span class="pre">dTDA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
+<p>Compute the self-energy moments using dTDA.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">Integrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+<dt><strong>mo_energy</strong><span class="classifier">dict, optional</span></dt><dd><p>Molecular orbital energies. Keys are “g” and “w” for the Green’s
+function and screened Coulomb interaction, respectively.
+If <cite>None</cite>, use <cite>gw.mo_energy</cite> for both. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">dict, optional</span></dt><dd><p>Molecular orbital occupancies. Keys are “g” and “w” for the
+Green’s function and screened Coulomb interaction, respectively.
+If <cite>None</cite>, use <cite>gw.mo_occ</cite> for both. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><a class="reference internal" href="#momentGW.tda.dTDA.naux" title="momentGW.tda.dTDA.naux"><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></a></dt><dd><p>Get the number of auxiliaries.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.tda.dTDA.nmo" title="momentGW.tda.dTDA.nmo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></a></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.tda.dTDA.nov" title="momentGW.tda.dTDA.nov"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nov</span></code></a></dt><dd><p>Get the number of ov states in the screened Coulomb interaction.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.tda.dTDA.build_dd_moment_inv" title="momentGW.tda.dTDA.build_dd_moment_inv"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moment_inv</span></code></a>()</p></td>
+<td><p>Build the first inverse (<cite>n=-1</cite>) moment of the density-density response.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.tda.dTDA.build_dd_moments" title="momentGW.tda.dTDA.build_dd_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moments</span></code></a>([m0])</p></td>
+<td><p>Build the moments of the density-density response.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.tda.dTDA.build_dp_moments" title="momentGW.tda.dTDA.build_dp_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dp_moments</span></code></a>()</p></td>
+<td><p>Build the moments of the dynamic polarizability for optical spectra calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.tda.dTDA.build_se_moments" title="momentGW.tda.dTDA.build_se_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code></a>(moments_dd)</p></td>
+<td><p>Build the moments of the self-energy via convolution.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.tda.dTDA.convolve" title="momentGW.tda.dTDA.convolve"><code class="xref py py-obj docutils literal notranslate"><span class="pre">convolve</span></code></a>(eta[, eta_orders, mo_energy_g, ...])</p></td>
+<td><p>Handle the convolution of the moments of the Green's function and screened Coulomb interaction.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.tda.dTDA.kernel" title="momentGW.tda.dTDA.kernel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code></a>([exact])</p></td>
+<td><p>Run the polarizability calculation to compute moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.tda.dTDA.mpi_size" title="momentGW.tda.dTDA.mpi_size"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_size</span></code></a>(n)</p></td>
+<td><p>Return the number of states in the current process for total size <cite>n</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.tda.dTDA.mpi_slice" title="momentGW.tda.dTDA.mpi_slice"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_slice</span></code></a>(n)</p></td>
+<td><p>Return the start and end index for the current process for total size <cite>n</cite>.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.tda.dTDA.build_dd_moment_inv">
+<span class="sig-name descname"><span class="pre">build_dd_moment_inv</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.build_dd_moment_inv" title="Link to this definition">¶</a></dt>
+<dd><p>Build the first inverse (<cite>n=-1</cite>) moment of the density-density
+response.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moment</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First inverse (<cite>n=-1</cite>) moment of the density-density
+response.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>This is not the full <cite>n=-1</cite> moment, which is</p>
+<div class="math notranslate nohighlight">
+\[\begin{split}D^{-1} - D^{-1} V^\dagger (I + V D^{-1} V^\dagger)^{-1} \\
+        V D^{-1}\end{split}\]</div>
+<p>but rather</p>
+<div class="math notranslate nohighlight">
+\[(I + V D^{-1} V^\dagger)^{-1} V D^{-1}\]</div>
+<p>which ensures that the function scales properly. The final
+contractions are done when constructing the matrix-vector
+product.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.tda.dTDA.build_dd_moments">
+<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">m0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.build_dd_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the density-density response.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>m0</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>The zeroth moment of the density-density response. If
+<cite>None</cite>, use <cite>self.integrals.Lia</cite>. This argument allows for
+custom starting points in the recursion i.e. in optical
+spectra calculations. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.tda.dTDA.build_dp_moments">
+<span class="sig-name descname"><span class="pre">build_dp_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.build_dp_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the dynamic polarizability for optical
+spectra calculations.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moments</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the dynamic polarizability.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.tda.dTDA.build_se_moments">
+<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moments_dd</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.build_se_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the self-energy via convolution.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moments_dd</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy.</p>
+</dd>
+<dt><strong>moments_vir</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.tda.dTDA.convolve">
+<span class="sig-name descname"><span class="pre">convolve</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta_orders</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.convolve" title="Link to this definition">¶</a></dt>
+<dd><p>Handle the convolution of the moments of the Green’s function
+and screened Coulomb interaction.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>eta</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response partly transformed
+into moments of the screened Coulomb interaction.</p>
+</dd>
+<dt><strong>mo_energy_g</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Energies of the Green’s function. If <cite>None</cite>, use
+<cite>self.mo_energy_g</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>eta_orders</strong><span class="classifier">list, optional</span></dt><dd><p>List of orders for the rotated density-density moments in
+<cite>eta</cite>. If <cite>None</cite>, assume it spans all required orders.
+Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_occ_g</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Occupancies of the Green’s function. If <cite>None</cite>, use
+<cite>self.mo_occ_g</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy.</p>
+</dd>
+<dt><strong>moments_vir</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.tda.dTDA.kernel">
+<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exact</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Run the polarizability calculation to compute moments of the
+self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>exact</strong><span class="classifier">bool, optional</span></dt><dd><p>Has no effect and is only present for compatibility with
+<cite>dRPA</cite>. Default value is <cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy.</p>
+</dd>
+<dt><strong>moments_vir</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.tda.dTDA.mpi_size">
+<span class="sig-name descname"><span class="pre">mpi_size</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.mpi_size" title="Link to this definition">¶</a></dt>
+<dd><p>Return the number of states in the current process for total size
+<cite>n</cite>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>n</strong><span class="classifier">int</span></dt><dd><p>Total size.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>size</strong><span class="classifier">int</span></dt><dd><p>Number of states in current process.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.tda.dTDA.mpi_slice">
+<span class="sig-name descname"><span class="pre">mpi_slice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.tda.dTDA.mpi_slice" title="Link to this definition">¶</a></dt>
+<dd><p>Return the start and end index for the current process for total
+size <cite>n</cite>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>n</strong><span class="classifier">int</span></dt><dd><p>Total size.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>p0</strong><span class="classifier">int</span></dt><dd><p>Start index for current process.</p>
+</dd>
+<dt><strong>p1</strong><span class="classifier">int</span></dt><dd><p>End index for current process.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.tda.dTDA.naux">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.tda.dTDA.naux" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of auxiliaries.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.tda.dTDA.nmo">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo</span></span><a class="headerlink" href="#momentGW.tda.dTDA.nmo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of MOs.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.tda.dTDA.nov">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nov</span></span><a class="headerlink" href="#momentGW.tda.dTDA.nov" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of ov states in the screened Coulomb interaction.</p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
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+          <div class="body" role="main">
+            
+  <section id="module-momentGW.thc">
+<span id="momentgw-thc-module"></span><h1>momentGW.thc module<a class="headerlink" href="#module-momentGW.thc" title="Link to this heading">¶</a></h1>
+<p>Tensor hyper-contraction.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.thc.Integrals">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.thc.</span></span><span class="sig-name descname"><span class="pre">Integrals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_df</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.Integrals" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">Integrals</span></code></a></p>
+<p>Container for the tensor-hypercontracted integrals required for GW
+methods.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>with_df</strong><span class="classifier">pyscf.df.DF</span></dt><dd><p>Density fitting object.</p>
+</dd>
+<dt><strong>mo_coeff</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital coefficients.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital occupations.</p>
+</dd>
+<dt><strong>file_path</strong><span class="classifier">str, optional</span></dt><dd><p>Path to the HDF5 file containing the integrals. Default value is
+<cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><a class="reference internal" href="#momentGW.thc.Integrals.La" title="momentGW.thc.Integrals.La"><code class="xref py py-obj docutils literal notranslate"><span class="pre">La</span></code></a></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> array.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.thc.Integrals.Li" title="momentGW.thc.Integrals.Li"><code class="xref py py-obj docutils literal notranslate"><span class="pre">Li</span></code></a></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ)</span></code> array.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lia</span></code></dt><dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> integrals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.thc.Integrals.Lp" title="momentGW.thc.Integrals.Lp"><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lp</span></code></a></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO)</span></code> array.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lpq</span></code></dt><dd><p>Get the full uncompressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lpx</span></code></dt><dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">G)</span></code> integrals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.thc.Integrals.Lx" title="momentGW.thc.Integrals.Lx"><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lx</span></code></a></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO)</span></code> array.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.thc.Integrals.coll" title="momentGW.thc.Integrals.coll"><code class="xref py py-obj docutils literal notranslate"><span class="pre">coll</span></code></a></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO)</span></code> collocation array.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.thc.Integrals.cou" title="momentGW.thc.Integrals.cou"><code class="xref py py-obj docutils literal notranslate"><span class="pre">cou</span></code></a></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">aux)</span></code> Coulomb array.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">dtype</span></code></dt><dd><p>Get the dtype of the integrals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">is_bare</span></code></dt><dd><p>Get a boolean flag indicating whether the integrals have no self-consistencies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_g</span></code></dt><dd><p>Get the MO coefficients for the Green’s function.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_w</span></code></dt><dd><p>Get the MO coefficients for the screened Coulomb interaction.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_w</span></code></dt><dd><p>Get the MO occupation numbers for the screened Coulomb interaction.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of AOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></dt><dd><p>Get the number of auxiliary basis functions, after the compression.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux_full</span></code></dt><dd><p>Get the number of auxiliary basis functions, before the compression.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo_g</span></code></dt><dd><p>Get the number of MOs for the Green’s function.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo_w</span></code></dt><dd><p>Get the number of MOs for the screened Coulomb interaction.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc_w</span></code></dt><dd><p>Get the number of occupied MOs for the screened Coulomb interaction.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nvir</span></code></dt><dd><p>Get the number of virtual MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nvir_w</span></code></dt><dd><p>Get the number of virtual MOs for the screened Coulomb interaction.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.thc.Integrals.get_compression_metric" title="momentGW.thc.Integrals.get_compression_metric"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_compression_metric</span></code></a>()</p></td>
+<td><p>Return the compression metric - not currently used in THC.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_fock</span></code>(dm, h1e, **kwargs)</p></td>
+<td><p>Build the Fock matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.thc.Integrals.get_j" title="momentGW.thc.Integrals.get_j"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_j</span></code></a>(dm[, basis])</p></td>
+<td><p>Build the J matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_jk</span></code>(dm, **kwargs)</p></td>
+<td><p>Build the J and K matrices.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.thc.Integrals.get_k" title="momentGW.thc.Integrals.get_k"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_k</span></code></a>(dm[, basis])</p></td>
+<td><p>Build the K matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_veff</span></code>(dm[, j, k])</p></td>
+<td><p>Build the effective potential.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.thc.Integrals.import_thc_components" title="momentGW.thc.Integrals.import_thc_components"><code class="xref py py-obj docutils literal notranslate"><span class="pre">import_thc_components</span></code></a>()</p></td>
+<td><p>Import a HDF5 file containing a dictionary.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.thc.Integrals.transform" title="momentGW.thc.Integrals.transform"><code class="xref py py-obj docutils literal notranslate"><span class="pre">transform</span></code></a>([do_Lpq, do_Lpx, do_Lia])</p></td>
+<td><p>Transform the integrals in-place.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">update_coeffs</span></code>([mo_coeff_g, mo_coeff_w, mo_occ_w])</p></td>
+<td><p>Update the MO coefficients in-place for the Green's function and the screened Coulomb interaction.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.thc.Integrals.La">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">La</span></span><a class="headerlink" href="#momentGW.thc.Integrals.La" title="Link to this definition">¶</a></dt>
+<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> array.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.thc.Integrals.Li">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Li</span></span><a class="headerlink" href="#momentGW.thc.Integrals.Li" title="Link to this definition">¶</a></dt>
+<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ)</span></code> array.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.thc.Integrals.Lp">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lp</span></span><a class="headerlink" href="#momentGW.thc.Integrals.Lp" title="Link to this definition">¶</a></dt>
+<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO)</span></code> array.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.thc.Integrals.Lx">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lx</span></span><a class="headerlink" href="#momentGW.thc.Integrals.Lx" title="Link to this definition">¶</a></dt>
+<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO)</span></code> array.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.thc.Integrals.coll">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coll</span></span><a class="headerlink" href="#momentGW.thc.Integrals.coll" title="Link to this definition">¶</a></dt>
+<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO)</span></code> collocation array.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.thc.Integrals.cou">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cou</span></span><a class="headerlink" href="#momentGW.thc.Integrals.cou" title="Link to this definition">¶</a></dt>
+<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">aux)</span></code> Coulomb array.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.thc.Integrals.get_compression_metric">
+<span class="sig-name descname"><span class="pre">get_compression_metric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.Integrals.get_compression_metric" title="Link to this definition">¶</a></dt>
+<dd><p>Return the compression metric - not currently used in THC.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.thc.Integrals.get_j">
+<span class="sig-name descname"><span class="pre">get_j</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.Integrals.get_j" title="Link to this definition">¶</a></dt>
+<dd><p>Build the J matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix.</p>
+</dd>
+<dt><strong>basis</strong><span class="classifier">str, optional</span></dt><dd><p>Basis in which to build the J matrix. One of
+<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>vj</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>J matrix.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>The basis of <cite>dm</cite> must be the same as <cite>basis</cite>.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.thc.Integrals.get_k">
+<span class="sig-name descname"><span class="pre">get_k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.Integrals.get_k" title="Link to this definition">¶</a></dt>
+<dd><p>Build the K matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix.</p>
+</dd>
+<dt><strong>basis</strong><span class="classifier">str, optional</span></dt><dd><p>Basis in which to build the K matrix. One of
+<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>vk</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>K matrix.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>The basis of <cite>dm</cite> must be the same as <cite>basis</cite>.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.thc.Integrals.import_thc_components">
+<span class="sig-name descname"><span class="pre">import_thc_components</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.Integrals.import_thc_components" title="Link to this definition">¶</a></dt>
+<dd><p>Import a HDF5 file containing a dictionary. The keys
+<cite>“collocation_matrix”</cite> and a <cite>“coulomb_matrix”</cite> must exist, with
+shapes <code class="docutils literal notranslate"><span class="pre">(MO,</span> <span class="pre">aux)</span></code> and <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">aux)</span></code>, respectively.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.thc.Integrals.transform">
+<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">do_Lpq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lpx</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.Integrals.transform" title="Link to this definition">¶</a></dt>
+<dd><p>Transform the integrals in-place.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>do_Lpq</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array is required. In THC,
+this requires the <cite>Lp</cite> array. Default value is <cite>True</cite>.</p>
+</dd>
+<dt><strong>do_Lpx</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array is required. In THC,
+this requires the <cite>Lx</cite> array. Default value is <cite>True</cite>.</p>
+</dd>
+<dt><strong>do_Lia</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">occ,</span> <span class="pre">vir)</span></code> array is required. In THC,
+this requires the <cite>Li</cite> and <cite>La</cite> arrays. Default value is
+<cite>True</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.thc.dTDA">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.thc.</span></span><span class="sig-name descname"><span class="pre">dTDA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.dTDA" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA" title="momentGW.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a></p>
+<p>Compute the self-energy moments using dTDA and numerical integration
+with tensor-hypercontraction.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">BaseIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray or tuple of numpy.ndarray, optional</span></dt><dd><p>Molecular orbital energies. If a tuple is passed, the first
+element corresponds to the Green’s function basis and the second to
+the screened Coulomb interaction. Default value is that of
+<cite>gw.mo_energy</cite>.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">numpy.ndarray or tuple of numpy.ndarray, optional</span></dt><dd><p>Molecular orbital occupancies. If a tuple is passed, the first
+element corresponds to the Green’s function basis and the second to
+the screened Coulomb interaction. Default value is that of
+<cite>gw.mo_occ</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><a class="reference internal" href="#momentGW.thc.dTDA.La" title="momentGW.thc.dTDA.La"><code class="xref py py-obj docutils literal notranslate"><span class="pre">La</span></code></a></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> array.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.thc.dTDA.Li" title="momentGW.thc.dTDA.Li"><code class="xref py py-obj docutils literal notranslate"><span class="pre">Li</span></code></a></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ)</span></code> array.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.thc.dTDA.cou" title="momentGW.thc.dTDA.cou"><code class="xref py py-obj docutils literal notranslate"><span class="pre">cou</span></code></a></dt><dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">aux)</span></code> Coulomb array.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></dt><dd><p>Get the number of auxiliaries.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nov</span></code></dt><dd><p>Get the number of ov states in the screened Coulomb interaction.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moment_inv</span></code>()</p></td>
+<td><p>Build the first inverse (<cite>n=-1</cite>) moment of the density-density response.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.thc.dTDA.build_dd_moments" title="momentGW.thc.dTDA.build_dd_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moments</span></code></a>()</p></td>
+<td><p>Build the moments of the density-density response using tensor-hypercontraction.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dp_moments</span></code>()</p></td>
+<td><p>Build the moments of the dynamic polarizability for optical spectra calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.thc.dTDA.build_se_moments" title="momentGW.thc.dTDA.build_se_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code></a>(zeta)</p></td>
+<td><p>Build the moments of the self-energy via convolution with tensor-hypercontraction.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">convolve</span></code>(eta[, eta_orders, mo_energy_g, ...])</p></td>
+<td><p>Handle the convolution of the moments of the Green's function and screened Coulomb interaction.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>([exact])</p></td>
+<td><p>Run the polarizability calculation to compute moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_size</span></code>(n)</p></td>
+<td><p>Return the number of states in the current process for total size <cite>n</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_slice</span></code>(n)</p></td>
+<td><p>Return the start and end index for the current process for total size <cite>n</cite>.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.thc.dTDA.La">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">La</span></span><a class="headerlink" href="#momentGW.thc.dTDA.La" title="Link to this definition">¶</a></dt>
+<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">vir)</span></code> array.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.thc.dTDA.Li">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Li</span></span><a class="headerlink" href="#momentGW.thc.dTDA.Li" title="Link to this definition">¶</a></dt>
+<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">W</span> <span class="pre">occ)</span></code> array.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.thc.dTDA.build_dd_moments">
+<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.dTDA.build_dd_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the density-density response using
+tensor-hypercontraction.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moments</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>Unlike the standard <cite>momentGW.tda</cite> implementation, this method
+scales as <span class="math notranslate nohighlight">\(O(N^3)\)</span> with system size instead of
+<span class="math notranslate nohighlight">\(O(N^4)\)</span>.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.thc.dTDA.build_se_moments">
+<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zeta</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.thc.dTDA.build_se_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the self-energy via convolution with
+tensor-hypercontraction.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moments_dd</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy.</p>
+</dd>
+<dt><strong>moments_vir</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.thc.dTDA.cou">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cou</span></span><a class="headerlink" href="#momentGW.thc.dTDA.cou" title="Link to this definition">¶</a></dt>
+<dd><p>Get the <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">aux)</span></code> Coulomb array.</p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
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+<h3>Navigation</h3>
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+<div class="relations">
+<h3>Related Topics</h3>
+<ul>
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diff --git a/api/momentGW.uhf.base.html b/api/momentGW.uhf.base.html
new file mode 100644
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+++ b/api/momentGW.uhf.base.html
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+<html lang="en" data-content_root="../">
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+          <div class="body" role="main">
+            
+  <section id="module-momentGW.uhf.base">
+<span id="momentgw-uhf-base-module"></span><h1>momentGW.uhf.base module<a class="headerlink" href="#module-momentGW.uhf.base" title="Link to this heading">¶</a></h1>
+<p>Base class for moment-constained GW solvers with unrestricted
+references.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.uhf.base.BaseUGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.base.</span></span><span class="sig-name descname"><span class="pre">BaseUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.base.BaseUGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.base.html#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseGW</span></code></a></p>
+<p>Base class for moment-constrained GW solvers with unrestricted
+references.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.scf.SCF</span></dt><dd><p>PySCF mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Get the molecule object.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></dt><dd><p>Abstract property for the solver name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Abstract method for getting the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(*args, **kwargs)</p></td>
+<td><p>Abstract method for building the self-energy moments.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(*args, **kwargs)</p></td>
+<td><p>Abstract method for building the static self-energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(*args, **kwargs)</p></td>
+<td><p>Abstract method for solving the Dyson equation.</p></td>
+</tr>
+</tbody>
+</table>
+</dd></dl>
+
+</section>
+
+
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+          
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+  <section id="module-momentGW.uhf.evgw">
+<span id="momentgw-uhf-evgw-module"></span><h1>momentGW.uhf.evgw module<a class="headerlink" href="#module-momentGW.uhf.evgw" title="Link to this heading">¶</a></h1>
+<p>Spin-unrestricted eigenvalue self-consistent GW via self-energy moment
+constraints for molecular systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.uhf.evgw.evUGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.evgw.</span></span><span class="sig-name descname"><span class="pre">evUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.evgw.evUGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a>, <a class="reference internal" href="momentGW.evgw.html#momentGW.evgw.evGW" title="momentGW.evgw.evGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">evGW</span></code></a></p>
+<p>Spin-unrestricted eigenvalue self-consistent GW via self-energy
+moment constraints for molecules.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.scf.SCF</span></dt><dd><p>PySCF mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>g0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>w0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the screened Coulomb interaction. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_logical</strong><span class="classifier">callable, optional</span></dt><dd><p>Function that takes an iterable of booleans as input indicating
+whether the individual <cite>conv_tol</cite> and <cite>conv_tol_moms</cite> have been
+satisfied, respectively, and returns a boolean indicating
+overall convergence. For example, the function <cite>all</cite> requires
+both metrics to be met, and <cite>any</cite> requires just one. Default
+value is <cite>all</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>weight_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Threshold in physical weight of Green’s function poles, below
+which they are considered zero. Default value is <cite>1e-11</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Get the molecule object.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.evgw.evUGW.name" title="momentGW.uhf.evgw.evUGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.evgw.evUGW.check_convergence" title="momentGW.uhf.evgw.evUGW.check_convergence"><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code></a>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.evgw.evUGW.remove_unphysical_poles" title="momentGW.uhf.evgw.evUGW.remove_unphysical_poles"><code class="xref py py-obj docutils literal notranslate"><span class="pre">remove_unphysical_poles</span></code></a>(gf)</p></td>
+<td><p>Remove unphysical poles from the Green's function to stabilise iterations, according to the threshold <cite>self.weight_tol</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution for each spin channel.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.evgw.evUGW.check_convergence">
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.evgw.evUGW.check_convergence" title="Link to this definition">¶</a></dt>
+<dd><p>Check for convergence, and print a summary of changes.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies for each spin channel.</p>
+</dd>
+<dt><strong>mo_energy_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies from the previous iteration for
+each spin channel.</p>
+</dd>
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy for each spin channel.</p>
+</dd>
+<dt><strong>th_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy from the previous
+iteration for each spin channel.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy for each spin channel.</p>
+</dd>
+<dt><strong>tp_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy from the previous
+iteration for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.evgw.evUGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.uhf.evgw.evUGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.evgw.evUGW.remove_unphysical_poles">
+<span class="sig-name descname"><span class="pre">remove_unphysical_poles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.evgw.evUGW.remove_unphysical_poles" title="Link to this definition">¶</a></dt>
+<dd><p>Remove unphysical poles from the Green’s function to stabilise
+iterations, according to the threshold <cite>self.weight_tol</cite>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf_out</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function for each spin channel, with potentially
+fewer poles.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
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+          
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+            
+  <section id="module-momentGW.uhf.fock">
+<span id="momentgw-uhf-fock-module"></span><h1>momentGW.uhf.fock module<a class="headerlink" href="#module-momentGW.uhf.fock" title="Link to this heading">¶</a></h1>
+<p>Fock matrix self-consistent loop for unrestricted references.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.fock.</span></span><span class="sig-name descname"><span class="pre">FockLoop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.fock.html#momentGW.fock.FockLoop" title="momentGW.fock.FockLoop"><code class="xref py py-class docutils literal notranslate"><span class="pre">FockLoop</span></code></a></p>
+<p>Self-consistent loop for the density matrix via the Hartree–Fock
+self-consistent field for spin-unrestricted molecular systems.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseUGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Initial Green’s function object for each spin channel. If
+<cite>None</cite>, use <cite>gw.init_gf()</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Initial self-energy object for each spin channel. If passed,
+use as dynamic part of the self-energy. If <cite>None</cite>, self-energy
+is assumed to be static and fully defined by the Fock matrix.
+Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>fock_diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>DIIS space size for the Fock matrix. Default value is <cite>10</cite>.</p>
+</dd>
+<dt><strong>fock_diis_min_space</strong><span class="classifier">int, optional</span></dt><dd><p>Minimum DIIS space size for the Fock matrix. Default value is
+<cite>1</cite>.</p>
+</dd>
+<dt><strong>conv_tol_nelec</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence tolerance for the number of electrons. Default
+value is <cite>1e-6</cite>.</p>
+</dd>
+<dt><strong>conv_tol_rdm1</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence tolerance for the density matrix. Default value is
+<cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>max_cycle_inner</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of inner iterations. Default value is <cite>100</cite>.</p>
+</dd>
+<dt><strong>max_cycle_outer</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of outer iterations. Default value is <cite>20</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">h1e</span></code></dt><dd><p>Get the core Hamiltonian.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the MO coefficients.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.fock.FockLoop.naux" title="momentGW.uhf.fock.FockLoop.naux"><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></a></dt><dd><p>Get the number of auxiliary states.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.fock.FockLoop.nelec" title="momentGW.uhf.fock.FockLoop.nelec"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nelec</span></code></a></dt><dd><p>Get the number of electrons.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.fock.FockLoop.nqmo" title="momentGW.uhf.fock.FockLoop.nqmo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nqmo</span></code></a></dt><dd><p>Get the number of quasiparticle MOs.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.fock.FockLoop.auxiliary_shift" title="momentGW.uhf.fock.FockLoop.auxiliary_shift"><code class="xref py py-obj docutils literal notranslate"><span class="pre">auxiliary_shift</span></code></a>(fock[, se])</p></td>
+<td><p>Optimise a shift in the auxiliary energies to best satisfy the electron number.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_fock</span></code>(integrals, rdm1[, h1e])</p></td>
+<td><p>Get the Fock matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.fock.FockLoop.kernel" title="momentGW.uhf.fock.FockLoop.kernel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code></a>([integrals])</p></td>
+<td><p>Driver for the Fock loop.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.fock.FockLoop.search_chempot" title="momentGW.uhf.fock.FockLoop.search_chempot"><code class="xref py py-obj docutils literal notranslate"><span class="pre">search_chempot</span></code></a>([gf])</p></td>
+<td><p>Search for a chemical potential for a given Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.fock.FockLoop.solve_dyson" title="momentGW.uhf.fock.FockLoop.solve_dyson"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code></a>(fock[, se])</p></td>
+<td><p>Solve the Dyson equation for a given Fock matrix.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop.auxiliary_shift">
+<span class="sig-name descname"><span class="pre">auxiliary_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop.auxiliary_shift" title="Link to this definition">¶</a></dt>
+<dd><p>Optimise a shift in the auxiliary energies to best satisfy the
+electron number.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix for each spin channel.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Self-energy for each spin channel. If <cite>None</cite>, use <cite>self.se</cite>.
+Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
+<cite>None</cite>), this method returns <cite>None</cite>.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop.kernel">
+<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Driver for the Fock loop.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">UIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>converged</strong><span class="classifier">bool</span></dt><dd><p>Whether the loop has converged.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function object for each spin channel.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy object for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop.naux">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop.naux" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of auxiliary states.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop.nelec">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelec</span></span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop.nelec" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of electrons.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop.nqmo">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nqmo</span></span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop.nqmo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of quasiparticle MOs.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop.search_chempot">
+<span class="sig-name descname"><span class="pre">search_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop.search_chempot" title="Link to this definition">¶</a></dt>
+<dd><p>Search for a chemical potential for a given Green’s function.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Green’s function for each spin channel. If <cite>None</cite>, use
+<cite>self.gf</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>chempot</strong><span class="classifier">tuple of float</span></dt><dd><p>Chemical potential for each spin channel.</p>
+</dd>
+<dt><strong>nerr</strong><span class="classifier">tuple of float</span></dt><dd><p>Error in the number of electrons for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop.solve_dyson">
+<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop.solve_dyson" title="Link to this definition">¶</a></dt>
+<dd><p>Solve the Dyson equation for a given Fock matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix for each spin channel.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">dyson.Lehmann, optional</span></dt><dd><p>Self-energy for each spin channel. If <cite>None</cite>, use <cite>self.se</cite>.
+Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function for each spin channel.</p>
+</dd>
+<dt><strong>nerr</strong><span class="classifier">float</span></dt><dd><p>Error in the number of electrons.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
+<cite>None</cite>), this method simply diagonalises the Fock matrix and
+returns the Lehmann representation of the resulting zeroth-order
+Green’s function.</p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
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+  <section id="module-momentGW.uhf.fsgw">
+<span id="momentgw-uhf-fsgw-module"></span><h1>momentGW.uhf.fsgw module<a class="headerlink" href="#module-momentGW.uhf.fsgw" title="Link to this heading">¶</a></h1>
+<p>Spin-unrestricted Fock matrix self-consistent GW via self-energy moment
+constraints for molecular systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.uhf.fsgw.fsUGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.fsgw.</span></span><span class="sig-name descname"><span class="pre">fsUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fsgw.fsUGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a>, <a class="reference internal" href="momentGW.fsgw.html#momentGW.fsgw.fsGW" title="momentGW.fsgw.fsGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">fsGW</span></code></a></p>
+<p>Spin-unrestricted Fock matrix self-consistent GW via self-energy
+moment constraints for molecules.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.scf.SCF</span></dt><dd><p>PySCF mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_logical</strong><span class="classifier">callable, optional</span></dt><dd><p>Function that takes an iterable of booleans as input indicating
+whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite> have been
+satisfied, respectively, and returns a boolean indicating
+overall convergence. For example, the function <cite>all</cite> requires
+both metrics to be met, and <cite>any</cite> requires just one. Default
+value is <cite>all</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>solver</strong><span class="classifier">BaseGW, optional</span></dt><dd><p>Solver to use to obtain the self-energy. Compatible with any
+<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p>
+</dd>
+<dt><strong>solver_options</strong><span class="classifier">dict, optional</span></dt><dd><p>Keyword arguments to pass to the solver. Default value is an
+empty <cite>dict</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Get the molecule object.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.fsgw.fsUGW.name" title="momentGW.uhf.fsgw.fsUGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.fsgw.fsUGW.check_convergence" title="momentGW.uhf.fsgw.fsUGW.check_convergence"><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code></a>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.fsgw.fsUGW.project_basis" title="momentGW.uhf.fsgw.fsUGW.project_basis"><code class="xref py py-obj docutils literal notranslate"><span class="pre">project_basis</span></code></a>(matrix, ovlp, mo1, mo2)</p></td>
+<td><p>Project a matrix from one basis to another.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.fsgw.fsUGW.self_energy_to_moments" title="momentGW.uhf.fsgw.fsUGW.self_energy_to_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">self_energy_to_moments</span></code></a>(se, nmom_max)</p></td>
+<td><p>Return the hole and particle moments for a self-energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution for each spin channel.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.fsgw.fsUGW.solver" title="momentGW.uhf.fsgw.fsUGW.solver"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solver</span></code></a></p></td>
+<td><p>alias of <a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a></p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.fsgw.fsUGW.check_convergence">
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fsgw.fsUGW.check_convergence" title="Link to this definition">¶</a></dt>
+<dd><p>Check for convergence, and print a summary of changes.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies for each spin channel.</p>
+</dd>
+<dt><strong>mo_energy_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies from the previous iteration for
+each spin channel.</p>
+</dd>
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy for each spin channel.</p>
+</dd>
+<dt><strong>th_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy from the previous
+iteration for each spin channel.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy for each spin channel.</p>
+</dd>
+<dt><strong>tp_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy from the previous
+iteration for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.fsgw.fsUGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.uhf.fsgw.fsUGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.fsgw.fsUGW.project_basis">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fsgw.fsUGW.project_basis" title="Link to this definition">¶</a></dt>
+<dd><p>Project a matrix from one basis to another.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>matrix</strong><span class="classifier">numpy.ndarray or tuple of dyson.Lehmann</span></dt><dd><p>Matrix to project for each spin channel. Can also be a tuple
+of <cite>dyson.Lehmann</cite> objects, in which case the <cite>couplings</cite>
+attributes are projected.</p>
+</dd>
+<dt><strong>ovlp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Overlap matrix in the shared (AO) basis.</p>
+</dd>
+<dt><strong>mo1</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First basis, rotates from the shared (AO) basis into the
+basis of <cite>matrix</cite> for each spin channel.</p>
+</dd>
+<dt><strong>mo2</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Second basis, rotates from the shared (AO) basis into the
+desired basis of the output for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>proj</strong><span class="classifier">numpy.ndarray or tuple of dyson.Lehmann</span></dt><dd><p>Matrix projected into the desired basis for each spin
+channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.fsgw.fsUGW.self_energy_to_moments">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fsgw.fsUGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Return the hole and particle moments for a self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy to compute the moments of for each spin channel.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Hole moments for each spin channel.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Particle moments for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.uhf.fsgw.fsUGW.solver">
+<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.uhf.fsgw.fsUGW.solver" title="Link to this definition">¶</a></dt>
+<dd><p>alias of <a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a></p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
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+          
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+<h1 class="logo"><a href="../index.html">momentGW</a></h1>
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+<h3>Navigation</h3>
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+            
+  <section id="module-momentGW.uhf.gw">
+<span id="momentgw-uhf-gw-module"></span><h1>momentGW.uhf.gw module<a class="headerlink" href="#module-momentGW.uhf.gw" title="Link to this heading">¶</a></h1>
+<p>Spin-unrestricted one-shot GW via self-energy moment constraints for
+molecular systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.gw.</span></span><span class="sig-name descname"><span class="pre">UGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.uhf.base.html#momentGW.uhf.base.BaseUGW" title="momentGW.uhf.base.BaseUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseUGW</span></code></a>, <a class="reference internal" href="momentGW.gw.html#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p>
+<p>Spin-unrestricted one-shot GW via self-energy moment constraints for
+molecules.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.scf.SCF</span></dt><dd><p>PySCF mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>This approach is described in <a class="reference internal" href="#r5214d321efcc-1" id="id1">[1]</a>.</p>
+<p class="rubric">References</p>
+<div role="list" class="citation-list">
+<div class="citation" id="r5214d321efcc-1" role="doc-biblioentry">
+<span class="label"><span class="fn-bracket">[</span><a role="doc-backlink" href="#id1">1</a><span class="fn-bracket">]</span></span>
+<p>C. J. C. Scott, O. J. Backhouse, and G. H. Booth, 158, 12,
+2023.</p>
+</div>
+</div>
+<dl class="field-list simple">
+<dt class="field-odd">Attributes<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Get the molecule object.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.gw.UGW.name" title="momentGW.uhf.gw.UGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.gw.UGW.ao2mo" title="momentGW.uhf.gw.UGW.ao2mo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code></a>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.gw.UGW.build_se_moments" title="momentGW.uhf.gw.UGW.build_se_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code></a>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.gw.UGW.build_se_static" title="momentGW.uhf.gw.UGW.build_se_static"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code></a>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.gw.UGW.energy_gm" title="momentGW.uhf.gw.UGW.energy_gm"><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code></a>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.gw.UGW.energy_hf" title="momentGW.uhf.gw.UGW.energy_hf"><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code></a>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.gw.UGW.init_gf" title="momentGW.uhf.gw.UGW.init_gf"><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code></a>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.gw.UGW.kernel" title="momentGW.uhf.gw.UGW.kernel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code></a>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.gw.UGW.make_rdm1" title="momentGW.uhf.gw.UGW.make_rdm1"><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code></a>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.gw.UGW.solve_dyson" title="momentGW.uhf.gw.UGW.solve_dyson"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code></a>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution for each spin channel.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.ao2mo">
+<span class="sig-name descname"><span class="pre">ao2mo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.ao2mo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the integrals object.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>transform</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to transform the integrals object.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">UIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<div class="admonition seealso">
+<p class="admonition-title">See also</p>
+<dl class="simple">
+<dt><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals" title="momentGW.uhf.ints.UIntegrals"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.uhf.ints.UIntegrals</span></code></a></dt><dd></dd>
+</dl>
+</div>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.build_se_moments">
+<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.build_se_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">UIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+<dt><strong>**kwargs</strong><span class="classifier">dict, optional</span></dt><dd><p>Additional keyword arguments passed to polarizability class.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se_moments_hole</strong><span class="classifier">tuple of numpy.ndarray</span></dt><dd><p>Moments of the hole self-energy for each spin channel. If
+<cite>self.diagonal_se</cite>, non-diagonal elements are set to zero.</p>
+</dd>
+<dt><strong>se_moments_part</strong><span class="classifier">tuple of numpy.ndarray</span></dt><dd><p>Moments of the particle self-energy for each spin channel.
+If <cite>self.diagonal_se</cite>, non-diagonal elements are set to
+zero.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<div class="admonition seealso">
+<p class="admonition-title">See also</p>
+<dl class="simple">
+<dt><a class="reference internal" href="momentGW.uhf.rpa.html#momentGW.uhf.rpa.dRPA" title="momentGW.uhf.rpa.dRPA"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.uhf.rpa.dRPA</span></code></a></dt><dd></dd>
+<dt><a class="reference internal" href="momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA" title="momentGW.uhf.tda.dTDA"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.uhf.tda.dTDA</span></code></a></dt><dd></dd>
+</dl>
+</div>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.build_se_static">
+<span class="sig-name descname"><span class="pre">build_se_static</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.build_se_static" title="Link to this definition">¶</a></dt>
+<dd><p>Build the static part of the self-energy, including the Fock
+matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integrals</strong><span class="classifier">UIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se_static</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Static part of the self-energy for each spin channel. If
+<cite>self.diagonal_se</cite>, non-diagonal elements are set to zero.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.energy_gm">
+<span class="sig-name descname"><span class="pre">energy_gm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">g0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.energy_gm" title="Link to this definition">¶</a></dt>
+<dd><p>Calculate the two-body (Galitskii–Migdal) energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Green’s function for each spin channel. If <cite>None</cite>, use
+<cite>self.gf</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Self-energy for each spin channel. If <cite>None</cite>, use <cite>self.se</cite>.
+Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>g0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use the mean-field Green’s function. Default
+value is <cite>True</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>e_2b</strong><span class="classifier">float</span></dt><dd><p>Two-body energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.energy_hf">
+<span class="sig-name descname"><span class="pre">energy_hf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.energy_hf" title="Link to this definition">¶</a></dt>
+<dd><p>Calculate the one-body (Hartree–Fock) energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Green’s function for each spin channel. If <cite>None</cite>, use
+either <cite>self.gf</cite>, or the mean-field Green’s function.
+Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">UIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>e_1b</strong><span class="classifier">float</span></dt><dd><p>One-body energy.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.init_gf">
+<span class="sig-name descname"><span class="pre">init_gf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.init_gf" title="Link to this definition">¶</a></dt>
+<dd><p>Initialise the mean-field Green’s function.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">tuple of numpy.ndarray, optional</span></dt><dd><p>Molecular orbital energies for each spin channel. Default
+value is <cite>self.mo_energy</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Mean-field Green’s function for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.kernel">
+<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Driver for the method.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>moments</strong><span class="classifier">tuple of numpy.ndarray, optional</span></dt><dd><p>Tuple of (hole, particle) moments for each spin channel, if
+passed then they will be used instead of calculating them.
+Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">UIntegrals, optional</span></dt><dd><p>Integrals object. If <cite>None</cite>, generate from scratch. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>converged</strong><span class="classifier">bool</span></dt><dd><p>Whether the solver converged. For single-shot calculations,
+this is always <cite>True</cite>.</p>
+</dd>
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function object for each spin channel.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy object for each spin channel.</p>
+</dd>
+<dt><strong>qp_energy</strong><span class="classifier">NoneType</span></dt><dd><p>Quasiparticle energies. For most GW methods, this is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.make_rdm1">
+<span class="sig-name descname"><span class="pre">make_rdm1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.make_rdm1" title="Link to this definition">¶</a></dt>
+<dd><p>Get the first-order reduced density matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann, optional</span></dt><dd><p>Green’s function for each spin channel. If <cite>None</cite>, use
+either <cite>self.gf</cite>, or the mean-field Green’s function.
+Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>rdm1</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First-order reduced density matrix for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.uhf.gw.UGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.solve_dyson">
+<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_moments_hole</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_moments_part</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_static</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.solve_dyson" title="Link to this definition">¶</a></dt>
+<dd><p>Solve the Dyson equation due to a self-energy resulting from a
+list of hole and particle moments, along with a static
+contribution for each spin channel.</p>
+<p>Also finds a chemical potential best satisfying the physical
+number of electrons. If <cite>self.optimise_chempot</cite>, this will
+shift the self-energy poles relative to the Green’s function,
+which is a partial self-consistency that better conserves the
+particle number.</p>
+<p>If <cite>self.fock_loop</cite>, this function will also require that the
+outputted Green’s function is self-consistent with respect to
+the corresponding density and Fock matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>se_moments_hole</strong><span class="classifier">tuple of numpy.ndarray</span></dt><dd><p>Moments of the hole self-energy for each spin channel.</p>
+</dd>
+<dt><strong>se_moments_part</strong><span class="classifier">tuple of numpy.ndarray</span></dt><dd><p>Moments of the particle self-energy for each spin channel.</p>
+</dd>
+<dt><strong>se_static</strong><span class="classifier">tuple of numpy.ndarray</span></dt><dd><p>Static part of the self-energy for each spin channel.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">UIntegrals</span></dt><dd><p>Integrals object. Required if <cite>self.fock_loop</cite> is <cite>True</cite>.
+Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function for each spin channel.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<div class="admonition seealso">
+<p class="admonition-title">See also</p>
+<dl class="simple">
+<dt><a class="reference internal" href="momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop" title="momentGW.uhf.fock.FockLoop"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.uhf.fock.FockLoop</span></code></a></dt><dd></dd>
+</dl>
+</div>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
+      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
+        <div class="sphinxsidebarwrapper">
+<h1 class="logo"><a href="../index.html">momentGW</a></h1>
+
+
+
+
+
+
+
+
+<h3>Navigation</h3>
+
+<div class="relations">
+<h3>Related Topics</h3>
+<ul>
+  <li><a href="../index.html">Documentation overview</a><ul>
+  </ul></li>
+</ul>
+</div>
+<div id="searchbox" style="display: none" role="search">
+  <h3 id="searchlabel">Quick search</h3>
+    <div class="searchformwrapper">
+    <form class="search" action="../search.html" method="get">
+      <input type="text" name="q" aria-labelledby="searchlabel" autocomplete="off" autocorrect="off" autocapitalize="off" spellcheck="false"/>
+      <input type="submit" value="Go" />
+    </form>
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+<script>document.getElementById('searchbox').style.display = "block"</script>
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+    <div class="footer">
+      &#169;2024, Oliver J. Backhouse.
+      
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+      &amp; <a href="https://alabaster.readthedocs.io">Alabaster 0.7.16</a>
+      
+      |
+      <a href="../_sources/api/momentGW.uhf.gw.rst.txt"
+          rel="nofollow">Page source</a>
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diff --git a/api/momentGW.uhf.html b/api/momentGW.uhf.html
index e61022f3..5535458a 100644
--- a/api/momentGW.uhf.html
+++ b/api/momentGW.uhf.html
@@ -34,1519 +34,137 @@
 <h1>momentGW.uhf package<a class="headerlink" href="#momentgw-uhf-package" title="Link to this heading">¶</a></h1>
 <section id="submodules">
 <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading">¶</a></h2>
-</section>
-<section id="module-momentGW.uhf.base">
-<span id="momentgw-uhf-base-module"></span><h2>momentGW.uhf.base module<a class="headerlink" href="#module-momentGW.uhf.base" title="Link to this heading">¶</a></h2>
-<p>Base class for moment-constained GW solvers with unrestricted
-references.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.uhf.base.BaseUGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.base.</span></span><span class="sig-name descname"><span class="pre">BaseUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.base.BaseUGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="momentGW.html#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseGW</span></code></a></p>
-<p>Base class for moment-constrained GW solvers with unrestricted
-references.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.scf.SCF</em>) – PySCF mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-</ul>
-</dd>
-</dl>
-</dd></dl>
-
-</section>
-<section id="module-momentGW.uhf.evgw">
-<span id="momentgw-uhf-evgw-module"></span><h2>momentGW.uhf.evgw module<a class="headerlink" href="#module-momentGW.uhf.evgw" title="Link to this heading">¶</a></h2>
-<p>Spin-unrestricted eigenvalue self-consistent GW via self-energy moment
-constraints for molecular systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.uhf.evgw.evUGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.evgw.</span></span><span class="sig-name descname"><span class="pre">evUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.evgw.evUGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a>, <a class="reference internal" href="momentGW.html#momentGW.evgw.evGW" title="momentGW.evgw.evGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">evGW</span></code></a></p>
-<p>Spin-unrestricted eigenvalue self-consistent GW via self-energy
-moment constraints for molecules.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.scf.SCF</em>) – PySCF mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>g0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>w0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the screened Coulomb interaction. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_logical</strong> (<em>callable</em><em>, </em><em>optional</em>) – Function that takes an iterable of booleans as input indicating
-whether the individual <cite>conv_tol</cite> and <cite>conv_tol_moms</cite> have been
-satisfied, respectively, and returns a boolean indicating
-overall convergence. For example, the function <cite>all</cite> requires
-both metrics to be met, and <cite>any</cite> requires just one. Default
-value is <cite>all</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>weight_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Threshold in physical weight of Green’s function poles, below
-which they are considered zero. Default value is <cite>1e-11</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.evgw.evUGW.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.evgw.evUGW.check_convergence" title="Link to this definition">¶</a></dt>
-<dd><p>Check for convergence, and print a summary of changes.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies for each spin channel.</p></li>
-<li><p><strong>mo_energy_prev</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies from the previous iteration for
-each spin channel.</p></li>
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy for each spin channel.</p></li>
-<li><p><strong>th_prev</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy from the previous
-iteration for each spin channel.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy for each spin channel.</p></li>
-<li><p><strong>tp_prev</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy from the previous
-iteration for each spin channel.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>conv</strong> – Convergence flag.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>bool</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.evgw.evUGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.uhf.evgw.evUGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.evgw.evUGW.remove_unphysical_poles">
-<span class="sig-name descname"><span class="pre">remove_unphysical_poles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.evgw.evUGW.remove_unphysical_poles" title="Link to this definition">¶</a></dt>
-<dd><p>Remove unphysical poles from the Green’s function to stabilise
-iterations, according to the threshold <cite>self.weight_tol</cite>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Green’s function for each spin channel.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>gf_out</strong> – Green’s function for each spin channel, with potentially
-fewer poles.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.uhf.fock">
-<span id="momentgw-uhf-fock-module"></span><h2>momentGW.uhf.fock module<a class="headerlink" href="#module-momentGW.uhf.fock" title="Link to this heading">¶</a></h2>
-<p>Fock matrix self-consistent loop for unrestricted references.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.fock.</span></span><span class="sig-name descname"><span class="pre">FockLoop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="momentGW.html#momentGW.fock.FockLoop" title="momentGW.fock.FockLoop"><code class="xref py py-class docutils literal notranslate"><span class="pre">FockLoop</span></code></a></p>
-<p>Self-consistent loop for the density matrix via the Hartree–Fock
-self-consistent field for spin-unrestricted molecular systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.uhf.base.BaseUGW" title="momentGW.uhf.base.BaseUGW"><em>BaseUGW</em></a>) – GW object.</p></li>
-<li><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Initial Green’s function object for each spin channel. If
-<cite>None</cite>, use <cite>gw.init_gf()</cite>. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Initial self-energy object for each spin channel. If passed,
-use as dynamic part of the self-energy. If <cite>None</cite>, self-energy
-is assumed to be static and fully defined by the Fock matrix.
-Default value is <cite>None</cite>.</p></li>
-<li><p><strong>fock_diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – DIIS space size for the Fock matrix. Default value is <cite>10</cite>.</p></li>
-<li><p><strong>fock_diis_min_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Minimum DIIS space size for the Fock matrix. Default value is
-<cite>1</cite>.</p></li>
-<li><p><strong>conv_tol_nelec</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence tolerance for the number of electrons. Default
-value is <cite>1e-6</cite>.</p></li>
-<li><p><strong>conv_tol_rdm1</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence tolerance for the density matrix. Default value is
-<cite>1e-8</cite>.</p></li>
-<li><p><strong>max_cycle_inner</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of inner iterations. Default value is <cite>100</cite>.</p></li>
-<li><p><strong>max_cycle_outer</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of outer iterations. Default value is <cite>20</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop.auxiliary_shift">
-<span class="sig-name descname"><span class="pre">auxiliary_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop.auxiliary_shift" title="Link to this definition">¶</a></dt>
-<dd><p>Optimise a shift in the auxiliary energies to best satisfy the
-electron number.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>fock</strong> (<em>numpy.ndarray</em>) – Fock matrix for each spin channel.</p></li>
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Self-energy for each spin channel. If <cite>None</cite>, use <cite>self.se</cite>.
-Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>se</strong> – Self-energy for each spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
-<cite>None</cite>), this method returns <cite>None</cite>.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop.kernel">
-<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Driver for the Fock loop.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.uhf.ints.UIntegrals" title="momentGW.uhf.ints.UIntegrals"><em>UIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>converged</strong> (<em>bool</em>) – Whether the loop has converged.</p></li>
-<li><p><strong>gf</strong> (<em>tuple of dyson.Lehmann</em>) – Green’s function object for each spin channel.</p></li>
-<li><p><strong>se</strong> (<em>tuple of dyson.Lehmann</em>) – Self-energy object for each spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop.naux">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop.naux" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of auxiliary states.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop.nelec">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelec</span></span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop.nelec" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of electrons.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop.nqmo">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nqmo</span></span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop.nqmo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of quasiparticle MOs.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop.search_chempot">
-<span class="sig-name descname"><span class="pre">search_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop.search_chempot" title="Link to this definition">¶</a></dt>
-<dd><p>Search for a chemical potential for a given Green’s function.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function for each spin channel. If <cite>None</cite>, use
-<cite>self.gf</cite>. Default value is <cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>chempot</strong> (<em>tuple of float</em>) – Chemical potential for each spin channel.</p></li>
-<li><p><strong>nerr</strong> (<em>tuple of float</em>) – Error in the number of electrons for each spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.fock.FockLoop.solve_dyson">
-<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fock.FockLoop.solve_dyson" title="Link to this definition">¶</a></dt>
-<dd><p>Solve the Dyson equation for a given Fock matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>fock</strong> (<em>numpy.ndarray</em>) – Fock matrix for each spin channel.</p></li>
-<li><p><strong>se</strong> (<em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Self-energy for each spin channel. If <cite>None</cite>, use <cite>self.se</cite>.
-Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>gf</strong> (<em>tuple of dyson.Lehmann</em>) – Green’s function for each spin channel.</p></li>
-<li><p><strong>nerr</strong> (<em>float</em>) – Error in the number of electrons.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>If there is no dynamic part of the self-energy (<cite>self.se</cite> is
-<cite>None</cite>), this method simply diagonalises the Fock matrix and
-returns the Lehmann representation of the resulting zeroth-order
-Green’s function.</p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.uhf.fsgw">
-<span id="momentgw-uhf-fsgw-module"></span><h2>momentGW.uhf.fsgw module<a class="headerlink" href="#module-momentGW.uhf.fsgw" title="Link to this heading">¶</a></h2>
-<p>Spin-unrestricted Fock matrix self-consistent GW via self-energy moment
-constraints for molecular systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.uhf.fsgw.fsUGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.fsgw.</span></span><span class="sig-name descname"><span class="pre">fsUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fsgw.fsUGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a>, <a class="reference internal" href="momentGW.html#momentGW.fsgw.fsGW" title="momentGW.fsgw.fsGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">fsGW</span></code></a></p>
-<p>Spin-unrestricted Fock matrix self-consistent GW via self-energy
-moment constraints for molecules.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.scf.SCF</em>) – PySCF mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_logical</strong> (<em>callable</em><em>, </em><em>optional</em>) – Function that takes an iterable of booleans as input indicating
-whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite> have been
-satisfied, respectively, and returns a boolean indicating
-overall convergence. For example, the function <cite>all</cite> requires
-both metrics to be met, and <cite>any</cite> requires just one. Default
-value is <cite>all</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>solver</strong> (<a class="reference internal" href="momentGW.html#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a><em>, </em><em>optional</em>) – Solver to use to obtain the self-energy. Compatible with any
-<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p></li>
-<li><p><strong>solver_options</strong> (<em>dict</em><em>, </em><em>optional</em>) – Keyword arguments to pass to the solver. Default value is an
-empty <cite>dict</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.fsgw.fsUGW.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fsgw.fsUGW.check_convergence" title="Link to this definition">¶</a></dt>
-<dd><p>Check for convergence, and print a summary of changes.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies for each spin channel.</p></li>
-<li><p><strong>mo_energy_prev</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies from the previous iteration for
-each spin channel.</p></li>
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy for each spin channel.</p></li>
-<li><p><strong>th_prev</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy from the previous
-iteration for each spin channel.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy for each spin channel.</p></li>
-<li><p><strong>tp_prev</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy from the previous
-iteration for each spin channel.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>conv</strong> – Convergence flag.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>bool</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.fsgw.fsUGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.uhf.fsgw.fsUGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.fsgw.fsUGW.project_basis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fsgw.fsUGW.project_basis" title="Link to this definition">¶</a></dt>
-<dd><p>Project a matrix from one basis to another.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>matrix</strong> (<em>numpy.ndarray</em><em> or </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Matrix to project for each spin channel. Can also be a tuple
-of <cite>dyson.Lehmann</cite> objects, in which case the <cite>couplings</cite>
-attributes are projected.</p></li>
-<li><p><strong>ovlp</strong> (<em>numpy.ndarray</em>) – Overlap matrix in the shared (AO) basis.</p></li>
-<li><p><strong>mo1</strong> (<em>numpy.ndarray</em>) – First basis, rotates from the shared (AO) basis into the
-basis of <cite>matrix</cite> for each spin channel.</p></li>
-<li><p><strong>mo2</strong> (<em>numpy.ndarray</em>) – Second basis, rotates from the shared (AO) basis into the
-desired basis of the output for each spin channel.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>proj</strong> – Matrix projected into the desired basis for each spin
-channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray or tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.fsgw.fsUGW.self_energy_to_moments">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.fsgw.fsUGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Return the hole and particle moments for a self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Self-energy to compute the moments of for each spin channel.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Hole moments for each spin channel.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Particle moments for each spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.uhf.fsgw.fsUGW.solver">
-<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.uhf.fsgw.fsUGW.solver" title="Link to this definition">¶</a></dt>
-<dd><p>alias of <a class="reference internal" href="#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a></p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.uhf.gw">
-<span id="momentgw-uhf-gw-module"></span><h2>momentGW.uhf.gw module<a class="headerlink" href="#module-momentGW.uhf.gw" title="Link to this heading">¶</a></h2>
-<p>Spin-unrestricted one-shot GW via self-energy moment constraints for
-molecular systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.gw.</span></span><span class="sig-name descname"><span class="pre">UGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.uhf.base.BaseUGW" title="momentGW.uhf.base.BaseUGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseUGW</span></code></a>, <a class="reference internal" href="momentGW.html#momentGW.gw.GW" title="momentGW.gw.GW"><code class="xref py py-class docutils literal notranslate"><span class="pre">GW</span></code></a></p>
-<p>Spin-unrestricted one-shot GW via self-energy moment constraints for
-molecules.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.scf.SCF</em>) – PySCF mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-</ul>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>This approach is described in <a class="footnote-reference brackets" href="#id2" id="id1" role="doc-noteref"><span class="fn-bracket">[</span>1<span class="fn-bracket">]</span></a>.</p>
-<p class="rubric">References</p>
-<aside class="footnote-list brackets">
-<aside class="footnote brackets" id="id2" role="doc-footnote">
-<span class="label"><span class="fn-bracket">[</span><a role="doc-backlink" href="#id1">1</a><span class="fn-bracket">]</span></span>
-<p>C. J. C. Scott, O. J. Backhouse, and G. H. Booth, 158, 12,
-2023.</p>
-</aside>
-</aside>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.ao2mo">
-<span class="sig-name descname"><span class="pre">ao2mo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.ao2mo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the integrals object.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>transform</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to transform the integrals object.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>integrals</strong> – Integrals object.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals" title="momentGW.uhf.ints.UIntegrals">UIntegrals</a></p>
-</dd>
-</dl>
-<div class="admonition seealso">
-<p class="admonition-title">See also</p>
-<p><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals" title="momentGW.uhf.ints.UIntegrals"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.uhf.ints.UIntegrals</span></code></a></p>
-</div>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.build_se_moments">
-<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.build_se_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.uhf.ints.UIntegrals" title="momentGW.uhf.ints.UIntegrals"><em>UIntegrals</em></a>) – Integrals object.</p></li>
-<li><p><strong>**kwargs</strong> (<em>dict</em><em>, </em><em>optional</em>) – Additional keyword arguments passed to polarizability class.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>se_moments_hole</strong> (<em>tuple of numpy.ndarray</em>) – Moments of the hole self-energy for each spin channel. If
-<cite>self.diagonal_se</cite>, non-diagonal elements are set to zero.</p></li>
-<li><p><strong>se_moments_part</strong> (<em>tuple of numpy.ndarray</em>) – Moments of the particle self-energy for each spin channel.
-If <cite>self.diagonal_se</cite>, non-diagonal elements are set to
-zero.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-<div class="admonition seealso">
-<p class="admonition-title">See also</p>
-<p><a class="reference internal" href="#momentGW.uhf.rpa.dRPA" title="momentGW.uhf.rpa.dRPA"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.uhf.rpa.dRPA</span></code></a>, <a class="reference internal" href="#momentGW.uhf.tda.dTDA" title="momentGW.uhf.tda.dTDA"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.uhf.tda.dTDA</span></code></a></p>
-</div>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.build_se_static">
-<span class="sig-name descname"><span class="pre">build_se_static</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.build_se_static" title="Link to this definition">¶</a></dt>
-<dd><p>Build the static part of the self-energy, including the Fock
-matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.uhf.ints.UIntegrals" title="momentGW.uhf.ints.UIntegrals"><em>UIntegrals</em></a>) – Integrals object.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>se_static</strong> – Static part of the self-energy for each spin channel. If
-<cite>self.diagonal_se</cite>, non-diagonal elements are set to zero.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.energy_gm">
-<span class="sig-name descname"><span class="pre">energy_gm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">g0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.energy_gm" title="Link to this definition">¶</a></dt>
-<dd><p>Calculate the two-body (Galitskii–Migdal) energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function for each spin channel. If <cite>None</cite>, use
-<cite>self.gf</cite>. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Self-energy for each spin channel. If <cite>None</cite>, use <cite>self.se</cite>.
-Default value is <cite>None</cite>.</p></li>
-<li><p><strong>g0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use the mean-field Green’s function. Default
-value is <cite>True</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>e_2b</strong> – Two-body energy.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>float</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.energy_hf">
-<span class="sig-name descname"><span class="pre">energy_hf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.energy_hf" title="Link to this definition">¶</a></dt>
-<dd><p>Calculate the one-body (Hartree–Fock) energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function for each spin channel. If <cite>None</cite>, use
-either <cite>self.gf</cite>, or the mean-field Green’s function.
-Default value is <cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.uhf.ints.UIntegrals" title="momentGW.uhf.ints.UIntegrals"><em>UIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>e_1b</strong> – One-body energy.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>float</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.init_gf">
-<span class="sig-name descname"><span class="pre">init_gf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.init_gf" title="Link to this definition">¶</a></dt>
-<dd><p>Initialise the mean-field Green’s function.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>mo_energy</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Molecular orbital energies for each spin channel. Default
-value is <cite>self.mo_energy</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>gf</strong> – Mean-field Green’s function for each spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.kernel">
-<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">moments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Driver for the method.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>moments</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Tuple of (hole, particle) moments for each spin channel, if
-passed then they will be used instead of calculating them.
-Default value is <cite>None</cite>.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.uhf.ints.UIntegrals" title="momentGW.uhf.ints.UIntegrals"><em>UIntegrals</em></a><em>, </em><em>optional</em>) – Integrals object. If <cite>None</cite>, generate from scratch. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>converged</strong> (<em>bool</em>) – Whether the solver converged. For single-shot calculations,
-this is always <cite>True</cite>.</p></li>
-<li><p><strong>gf</strong> (<em>tuple of dyson.Lehmann</em>) – Green’s function object for each spin channel.</p></li>
-<li><p><strong>se</strong> (<em>tuple of dyson.Lehmann</em>) – Self-energy object for each spin channel.</p></li>
-<li><p><strong>qp_energy</strong> (<em>NoneType</em>) – Quasiparticle energies. For most GW methods, this is <cite>None</cite>.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.make_rdm1">
-<span class="sig-name descname"><span class="pre">make_rdm1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.make_rdm1" title="Link to this definition">¶</a></dt>
-<dd><p>Get the first-order reduced density matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em><em>, </em><em>optional</em>) – Green’s function for each spin channel. If <cite>None</cite>, use
-either <cite>self.gf</cite>, or the mean-field Green’s function.
-Default value is <cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>rdm1</strong> – First-order reduced density matrix for each spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.uhf.gw.UGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.gw.UGW.solve_dyson">
-<span class="sig-name descname"><span class="pre">solve_dyson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_moments_hole</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_moments_part</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se_static</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.gw.UGW.solve_dyson" title="Link to this definition">¶</a></dt>
-<dd><p>Solve the Dyson equation due to a self-energy resulting from a
-list of hole and particle moments, along with a static
-contribution for each spin channel.</p>
-<p>Also finds a chemical potential best satisfying the physical
-number of electrons. If <cite>self.optimise_chempot</cite>, this will
-shift the self-energy poles relative to the Green’s function,
-which is a partial self-consistency that better conserves the
-particle number.</p>
-<p>If <cite>self.fock_loop</cite>, this function will also require that the
-outputted Green’s function is self-consistent with respect to
-the corresponding density and Fock matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>se_moments_hole</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em>) – Moments of the hole self-energy for each spin channel.</p></li>
-<li><p><strong>se_moments_part</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em>) – Moments of the particle self-energy for each spin channel.</p></li>
-<li><p><strong>se_static</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em>) – Static part of the self-energy for each spin channel.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.uhf.ints.UIntegrals" title="momentGW.uhf.ints.UIntegrals"><em>UIntegrals</em></a>) – Integrals object. Required if <cite>self.fock_loop</cite> is <cite>True</cite>.
-Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>gf</strong> (<em>tuple of dyson.Lehmann</em>) – Green’s function for each spin channel.</p></li>
-<li><p><strong>se</strong> (<em>tuple of dyson.Lehmann</em>) – Self-energy for each spin channel.</p></li>
+<div class="toctree-wrapper compound">
+<ul>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.uhf.base.html">momentGW.uhf.base module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.base.html#momentGW.uhf.base.BaseUGW"><code class="docutils literal notranslate"><span class="pre">BaseUGW</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.uhf.evgw.html">momentGW.uhf.evgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.evgw.html#momentGW.uhf.evgw.evUGW"><code class="docutils literal notranslate"><span class="pre">evUGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.evgw.html#momentGW.uhf.evgw.evUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">evUGW.check_convergence()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.evgw.html#momentGW.uhf.evgw.evUGW.name"><code class="docutils literal notranslate"><span class="pre">evUGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.evgw.html#momentGW.uhf.evgw.evUGW.remove_unphysical_poles"><code class="docutils literal notranslate"><span class="pre">evUGW.remove_unphysical_poles()</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.uhf.fock.html">momentGW.uhf.fock module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop"><code class="docutils literal notranslate"><span class="pre">FockLoop</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop.auxiliary_shift"><code class="docutils literal notranslate"><span class="pre">FockLoop.auxiliary_shift()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop.kernel"><code class="docutils literal notranslate"><span class="pre">FockLoop.kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop.naux"><code class="docutils literal notranslate"><span class="pre">FockLoop.naux</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop.nelec"><code class="docutils literal notranslate"><span class="pre">FockLoop.nelec</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop.nqmo"><code class="docutils literal notranslate"><span class="pre">FockLoop.nqmo</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop.search_chempot"><code class="docutils literal notranslate"><span class="pre">FockLoop.search_chempot()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop.solve_dyson"><code class="docutils literal notranslate"><span class="pre">FockLoop.solve_dyson()</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.uhf.fsgw.html">momentGW.uhf.fsgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.fsgw.html#momentGW.uhf.fsgw.fsUGW"><code class="docutils literal notranslate"><span class="pre">fsUGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.fsgw.html#momentGW.uhf.fsgw.fsUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">fsUGW.check_convergence()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.fsgw.html#momentGW.uhf.fsgw.fsUGW.name"><code class="docutils literal notranslate"><span class="pre">fsUGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.fsgw.html#momentGW.uhf.fsgw.fsUGW.project_basis"><code class="docutils literal notranslate"><span class="pre">fsUGW.project_basis()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.fsgw.html#momentGW.uhf.fsgw.fsUGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">fsUGW.self_energy_to_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.fsgw.html#momentGW.uhf.fsgw.fsUGW.solver"><code class="docutils literal notranslate"><span class="pre">fsUGW.solver</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.uhf.gw.html">momentGW.uhf.gw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW"><code class="docutils literal notranslate"><span class="pre">UGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.ao2mo"><code class="docutils literal notranslate"><span class="pre">UGW.ao2mo()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.build_se_moments"><code class="docutils literal notranslate"><span class="pre">UGW.build_se_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.build_se_static"><code class="docutils literal notranslate"><span class="pre">UGW.build_se_static()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.energy_gm"><code class="docutils literal notranslate"><span class="pre">UGW.energy_gm()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.energy_hf"><code class="docutils literal notranslate"><span class="pre">UGW.energy_hf()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.init_gf"><code class="docutils literal notranslate"><span class="pre">UGW.init_gf()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.kernel"><code class="docutils literal notranslate"><span class="pre">UGW.kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.make_rdm1"><code class="docutils literal notranslate"><span class="pre">UGW.make_rdm1()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.name"><code class="docutils literal notranslate"><span class="pre">UGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.solve_dyson"><code class="docutils literal notranslate"><span class="pre">UGW.solve_dyson()</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.uhf.ints.html">momentGW.uhf.ints module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals"><code class="docutils literal notranslate"><span class="pre">UIntegrals</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.Lia"><code class="docutils literal notranslate"><span class="pre">UIntegrals.Lia</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.Lpq"><code class="docutils literal notranslate"><span class="pre">UIntegrals.Lpq</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.Lpx"><code class="docutils literal notranslate"><span class="pre">UIntegrals.Lpx</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.dtype"><code class="docutils literal notranslate"><span class="pre">UIntegrals.dtype</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.get_compression_metric"><code class="docutils literal notranslate"><span class="pre">UIntegrals.get_compression_metric()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.get_fock"><code class="docutils literal notranslate"><span class="pre">UIntegrals.get_fock()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.get_j"><code class="docutils literal notranslate"><span class="pre">UIntegrals.get_j()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.get_jk"><code class="docutils literal notranslate"><span class="pre">UIntegrals.get_jk()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.get_k"><code class="docutils literal notranslate"><span class="pre">UIntegrals.get_k()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.get_veff"><code class="docutils literal notranslate"><span class="pre">UIntegrals.get_veff()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.is_bare"><code class="docutils literal notranslate"><span class="pre">UIntegrals.is_bare</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.mo_coeff_g"><code class="docutils literal notranslate"><span class="pre">UIntegrals.mo_coeff_g</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.mo_coeff_w"><code class="docutils literal notranslate"><span class="pre">UIntegrals.mo_coeff_w</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.mo_occ_w"><code class="docutils literal notranslate"><span class="pre">UIntegrals.mo_occ_w</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.naux"><code class="docutils literal notranslate"><span class="pre">UIntegrals.naux</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.naux_full"><code class="docutils literal notranslate"><span class="pre">UIntegrals.naux_full</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.nmo"><code class="docutils literal notranslate"><span class="pre">UIntegrals.nmo</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.nmo_g"><code class="docutils literal notranslate"><span class="pre">UIntegrals.nmo_g</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.nmo_w"><code class="docutils literal notranslate"><span class="pre">UIntegrals.nmo_w</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.nocc"><code class="docutils literal notranslate"><span class="pre">UIntegrals.nocc</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.nocc_w"><code class="docutils literal notranslate"><span class="pre">UIntegrals.nocc_w</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.nvir"><code class="docutils literal notranslate"><span class="pre">UIntegrals.nvir</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.nvir_w"><code class="docutils literal notranslate"><span class="pre">UIntegrals.nvir_w</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.transform"><code class="docutils literal notranslate"><span class="pre">UIntegrals.transform()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.update_coeffs"><code class="docutils literal notranslate"><span class="pre">UIntegrals.update_coeffs()</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.uhf.qsgw.html">momentGW.uhf.qsgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW"><code class="docutils literal notranslate"><span class="pre">qsUGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW.build_static_potential"><code class="docutils literal notranslate"><span class="pre">qsUGW.build_static_potential()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">qsUGW.check_convergence()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW.name"><code class="docutils literal notranslate"><span class="pre">qsUGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW.project_basis"><code class="docutils literal notranslate"><span class="pre">qsUGW.project_basis()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW.self_energy_to_moments"><code class="docutils literal notranslate"><span class="pre">qsUGW.self_energy_to_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW.solver"><code class="docutils literal notranslate"><span class="pre">qsUGW.solver</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.uhf.rpa.html">momentGW.uhf.rpa module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.rpa.html#momentGW.uhf.rpa.dRPA"><code class="docutils literal notranslate"><span class="pre">dRPA</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.rpa.html#momentGW.uhf.rpa.dRPA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dRPA.build_dd_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.rpa.html#momentGW.uhf.rpa.dRPA.build_dd_moments_exact"><code class="docutils literal notranslate"><span class="pre">dRPA.build_dd_moments_exact()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.rpa.html#momentGW.uhf.rpa.dRPA.integrate"><code class="docutils literal notranslate"><span class="pre">dRPA.integrate()</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.uhf.scgw.html">momentGW.uhf.scgw module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.scgw.html#momentGW.uhf.scgw.scUGW"><code class="docutils literal notranslate"><span class="pre">scUGW</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.scgw.html#momentGW.uhf.scgw.scUGW.check_convergence"><code class="docutils literal notranslate"><span class="pre">scUGW.check_convergence()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.scgw.html#momentGW.uhf.scgw.scUGW.name"><code class="docutils literal notranslate"><span class="pre">scUGW.name</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.scgw.html#momentGW.uhf.scgw.scUGW.remove_unphysical_poles"><code class="docutils literal notranslate"><span class="pre">scUGW.remove_unphysical_poles()</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="momentGW.uhf.tda.html">momentGW.uhf.tda module</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA"><code class="docutils literal notranslate"><span class="pre">dTDA</span></code></a><ul>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA.build_dd_moment_inv"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moment_inv()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA.build_dd_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dd_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA.build_dp_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_dp_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA.build_se_moments"><code class="docutils literal notranslate"><span class="pre">dTDA.build_se_moments()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA.convolve"><code class="docutils literal notranslate"><span class="pre">dTDA.convolve()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA.kernel"><code class="docutils literal notranslate"><span class="pre">dTDA.kernel()</span></code></a></li>
+<li class="toctree-l3"><a class="reference internal" href="momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA.nov"><code class="docutils literal notranslate"><span class="pre">dTDA.nov</span></code></a></li>
+</ul>
+</li>
+</ul>
+</li>
 </ul>
-</p>
-</dd>
-</dl>
-<div class="admonition seealso">
-<p class="admonition-title">See also</p>
-<p><a class="reference internal" href="#momentGW.uhf.fock.FockLoop" title="momentGW.uhf.fock.FockLoop"><code class="xref py py-obj docutils literal notranslate"><span class="pre">momentGW.uhf.fock.FockLoop</span></code></a></p>
 </div>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.uhf.ints">
-<span id="momentgw-uhf-ints-module"></span><h2>momentGW.uhf.ints module<a class="headerlink" href="#module-momentGW.uhf.ints" title="Link to this heading">¶</a></h2>
-<p>Integral helpers with unrestricted reference.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.ints.</span></span><span class="sig-name descname"><span class="pre">UIntegrals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_df</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ia'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">store_full</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="momentGW.html#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">Integrals</span></code></a></p>
-<p>Container for the density-fitted integrals required for UGW methods.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>with_df</strong> (<em>pyscf.df.DF</em>) – Density fitting object.</p></li>
-<li><p><strong>mo_coeff</strong> (<em>numpy.ndarray</em>) – Molecular orbital coefficients for each spin channel.</p></li>
-<li><p><strong>mo_occ</strong> (<em>numpy.ndarray</em>) – Molecular orbital occupations for each spin channel.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Compression scheme to use. Default value is <cite>‘ia’</cite>. See
-<cite>momentGW.gw</cite> for more details.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Compression tolerance. Default value is <cite>1e-10</cite>. See
-<cite>momentGW.gw</cite> for more details.</p></li>
-<li><p><strong>store_full</strong> (<em>bool</em><em>, </em><em>optional</em>) – Store the full MO integrals in memory. Default value is
-<cite>False</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.Lia">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lia</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.Lia" title="Link to this definition">¶</a></dt>
-<dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">occ,</span> <span class="pre">vir)</span></code> integrals.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.Lpq">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lpq</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.Lpq" title="Link to this definition">¶</a></dt>
-<dd><p>Get the full uncompressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.Lpx">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lpx</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.Lpx" title="Link to this definition">¶</a></dt>
-<dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.dtype">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dtype</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.dtype" title="Link to this definition">¶</a></dt>
-<dd><p>Get the dtype of the integrals.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.get_compression_metric">
-<span class="sig-name descname"><span class="pre">get_compression_metric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.get_compression_metric" title="Link to this definition">¶</a></dt>
-<dd><p>Return the compression metric.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>rot</strong> – Rotation matrix into the compressed auxiliary space.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.get_fock">
-<span class="sig-name descname"><span class="pre">get_fock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">h1e</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.get_fock" title="Link to this definition">¶</a></dt>
-<dd><p>Build the Fock matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix for each spin channel.</p></li>
-<li><p><strong>h1e</strong> (<em>numpy.ndarray</em>) – Core Hamiltonian matrix for each spin channel.</p></li>
-<li><p><strong>**kwargs</strong> (<em>dict</em><em>, </em><em>optional</em>) – Additional keyword arguments for <cite>get_jk</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>fock</strong> – Fock matrix for each spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>See <cite>get_jk</cite> for more information. The basis of <cite>h1e</cite> must be
-the same as <cite>dm</cite>.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.get_j">
-<span class="sig-name descname"><span class="pre">get_j</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.get_j" title="Link to this definition">¶</a></dt>
-<dd><p>Build the J matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix for each spin channel.</p></li>
-<li><p><strong>basis</strong> (<em>str</em><em>, </em><em>optional</em>) – Basis in which to build the J matrix. One of
-<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>vj</strong> – J matrix for each spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.get_jk">
-<span class="sig-name descname"><span class="pre">get_jk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.get_jk" title="Link to this definition">¶</a></dt>
-<dd><p>Build the J and K matrices.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><ul class="simple">
-<li><p><strong>vj</strong> (<em>numpy.ndarray</em>) – J matrix for each spin channel.</p></li>
-<li><p><strong>vk</strong> (<em>numpy.ndarray</em>) – K matrix for each spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>See <cite>get_j</cite> and <cite>get_k</cite> for more information.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.get_k">
-<span class="sig-name descname"><span class="pre">get_k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.get_k" title="Link to this definition">¶</a></dt>
-<dd><p>Build the K matrix.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix for each spin channel.</p></li>
-<li><p><strong>basis</strong> (<em>str</em><em>, </em><em>optional</em>) – Basis in which to build the K matrix. One of
-<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>vk</strong> – K matrix for each spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.get_veff">
-<span class="sig-name descname"><span class="pre">get_veff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.get_veff" title="Link to this definition">¶</a></dt>
-<dd><p>Build the effective potential.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>dm</strong> (<em>numpy.ndarray</em>) – Density matrix for each spin channel.</p></li>
-<li><p><strong>j</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – J matrix for each spin channel. If <cite>None</cite>, compute it.
-Default value is <cite>None</cite>.</p></li>
-<li><p><strong>k</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – K matrix for each spin channel. If <cite>None</cite>, compute it.
-Default value is <cite>None</cite>.</p></li>
-<li><p><strong>**kwargs</strong> (<em>dict</em><em>, </em><em>optional</em>) – Additional keyword arguments for <cite>get_jk</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>veff</strong> – Effective potential for each spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>See <cite>get_jk</cite> for more information.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.is_bare">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_bare</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.is_bare" title="Link to this definition">¶</a></dt>
-<dd><p>Get a boolean flag indicating whether the integrals have
-no self-consistencies.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.mo_coeff_g">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_coeff_g</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.mo_coeff_g" title="Link to this definition">¶</a></dt>
-<dd><p>Get the MO coefficients for the Green’s function.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.mo_coeff_w">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_coeff_w</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.mo_coeff_w" title="Link to this definition">¶</a></dt>
-<dd><p>Get the MO coefficients for the screened Coulomb interaction.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.mo_occ_w">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_occ_w</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.mo_occ_w" title="Link to this definition">¶</a></dt>
-<dd><p>Get the MO occupation numbers for the screened Coulomb
-interaction.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.naux">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.naux" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of auxiliary basis functions, after the
-compression.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.naux_full">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux_full</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.naux_full" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of auxiliary basis functions, before the
-compression.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.nmo">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.nmo" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of MOs.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.nmo_g">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo_g</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.nmo_g" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of MOs for the Green’s function.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.nmo_w">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo_w</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.nmo_w" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of MOs for the screened Coulomb interaction.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.nocc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.nocc" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of occupied MOs.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.nocc_w">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc_w</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.nocc_w" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of occupied MOs for the screened Coulomb
-interaction.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.nvir">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nvir</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.nvir" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of virtual MOs.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.nvir_w">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nvir_w</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.nvir_w" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of virtual MOs for the screened Coulomb
-interaction.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.transform">
-<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">do_Lpq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lpx</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.transform" title="Link to this definition">¶</a></dt>
-<dd><p>Transform the integrals in-place.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>do_Lpq</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to compute the full <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array. Default
-value is <cite>True</cite> if <cite>store_full</cite> is <cite>True</cite>, <cite>False</cite>
-otherwise.</p></li>
-<li><p><strong>do_Lpx</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to compute the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array.
-Default value is <cite>True</cite>.</p></li>
-<li><p><strong>do_Lia</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to compute the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">occ,</span> <span class="pre">vir)</span></code> array.
-Default value is <cite>True</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.update_coeffs">
-<span class="sig-name descname"><span class="pre">update_coeffs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_coeff_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.update_coeffs" title="Link to this definition">¶</a></dt>
-<dd><p>Update the MO coefficients for the Green’s function and the
-screened Coulomb interaction.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_coeff_g</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Coefficients corresponding to the Green’s function for each
-spin. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_coeff_w</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Coefficients corresponding to the screened Coulomb
-interaction for each spin. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_occ_w</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Occupations corresponding to the screened Coulomb
-interaction for each spin. Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<p class="rubric">Notes</p>
-<p>If <cite>mo_coeff_g</cite> is <cite>None</cite>, the Green’s function is assumed to
-remain in the basis in which it was originally defined, and
-vice-versa for <cite>mo_coeff_w</cite> and <cite>mo_occ_w</cite>. At least one of
-<cite>mo_coeff_g</cite> and <cite>mo_coeff_w</cite> must be provided.</p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.uhf.qsgw">
-<span id="momentgw-uhf-qsgw-module"></span><h2>momentGW.uhf.qsgw module<a class="headerlink" href="#module-momentGW.uhf.qsgw" title="Link to this heading">¶</a></h2>
-<p>Spin-unrestricted quasiparticle self-consistent GW via self-energy
-moment constraints for molecular systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.uhf.qsgw.qsUGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.qsgw.</span></span><span class="sig-name descname"><span class="pre">qsUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.qsgw.qsUGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a>, <a class="reference internal" href="momentGW.html#momentGW.qsgw.qsGW" title="momentGW.qsgw.qsGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">qsGW</span></code></a></p>
-<p>Spin-unrestricted quasiparticle self-consistent GW via self-energy
-moment constraints for molecules.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.scf.SCF</em>) – PySCF mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>max_cycle_qp</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations in the quasiparticle equation
-loop. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_qp</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the density matrix in
-the quasiparticle equation loop. Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_logical</strong> (<em>callable</em><em>, </em><em>optional</em>) – Function that takes an iterable of booleans as input indicating
-whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite>,
-<cite>conv_tol_qp</cite> have been satisfied, respectively, and returns a
-boolean indicating overall convergence. For example, the
-function <cite>all</cite> requires both metrics to be met, and <cite>any</cite>
-requires just one. Default value is <cite>all</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>diis_space_qp</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space in the quasiparticle
-loop. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>eta</strong> (<em>float</em><em>, </em><em>optional</em>) – Small value to regularise the self-energy. Default value is
-<cite>1e-1</cite>.</p></li>
-<li><p><strong>srg</strong> (<em>float</em><em>, </em><em>optional</em>) – If non-zero, use the similarity renormalisation group approach
-of Marie and Loos in place of the <cite>eta</cite> regularisation. For
-value recommendations refer to their paper (arXiv:2303.05984).
-Default value is <cite>0.0</cite>.</p></li>
-<li><p><strong>solver</strong> (<a class="reference internal" href="momentGW.html#momentGW.base.BaseGW" title="momentGW.base.BaseGW"><em>BaseGW</em></a><em>, </em><em>optional</em>) – Solver to use to obtain the self-energy. Compatible with any
-<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p></li>
-<li><p><strong>solver_options</strong> (<em>dict</em><em>, </em><em>optional</em>) – Keyword arguments to pass to the solver. Default value is an
-empty <cite>dict</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.qsgw.qsUGW.build_static_potential">
-<span class="sig-name descname"><span class="pre">build_static_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.qsgw.qsUGW.build_static_potential" title="Link to this definition">¶</a></dt>
-<dd><p>Build the static potential approximation to the self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies for each spin channel.</p></li>
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Self-energy to approximate for each spin channel.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>se_qp</strong> – Static potential approximation to the self-energy for each
-spin channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.qsgw.qsUGW.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.qsgw.qsUGW.check_convergence" title="Link to this definition">¶</a></dt>
-<dd><p>Check for convergence, and print a summary of changes.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies for each spin channel.</p></li>
-<li><p><strong>mo_energy_prev</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies from the previous iteration for
-each spin channel.</p></li>
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy for each spin channel.</p></li>
-<li><p><strong>th_prev</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy from the previous
-iteration for each spin channel.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy for each spin channel.</p></li>
-<li><p><strong>tp_prev</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy from the previous
-iteration for each spin channel.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>conv</strong> – Convergence flag.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>bool</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.qsgw.qsUGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.uhf.qsgw.qsUGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.qsgw.qsUGW.project_basis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.qsgw.qsUGW.project_basis" title="Link to this definition">¶</a></dt>
-<dd><p>Project a matrix from one basis to another.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>matrix</strong> (<em>numpy.ndarray</em><em> or </em><em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Matrix to project for each spin channel. Can also be a tuple
-of <cite>dyson.Lehmann</cite> objects, in which case the <cite>couplings</cite>
-attributes are projected.</p></li>
-<li><p><strong>ovlp</strong> (<em>numpy.ndarray</em>) – Overlap matrix in the shared (AO) basis.</p></li>
-<li><p><strong>mo1</strong> (<em>numpy.ndarray</em>) – First basis, rotates from the shared (AO) basis into the
-basis of <cite>matrix</cite> for each spin channel.</p></li>
-<li><p><strong>mo2</strong> (<em>numpy.ndarray</em>) – Second basis, rotates from the shared (AO) basis into the
-desired basis of the output for each spin channel.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>proj</strong> – Matrix projected into the desired basis for each spin
-channel.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>numpy.ndarray or tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.qsgw.qsUGW.self_energy_to_moments">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.qsgw.qsUGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Return the hole and particle moments for a self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>se</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Self-energy to compute the moments of for each spin channel.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Hole moments for each spin channel.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Particle moments for each spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py" id="momentGW.uhf.qsgw.qsUGW.solver">
-<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.uhf.qsgw.qsUGW.solver" title="Link to this definition">¶</a></dt>
-<dd><p>alias of <a class="reference internal" href="#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a></p>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.uhf.rpa">
-<span id="momentgw-uhf-rpa-module"></span><h2>momentGW.uhf.rpa module<a class="headerlink" href="#module-momentGW.uhf.rpa" title="Link to this heading">¶</a></h2>
-<p>Construct RPA moments with unrestricted references.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.uhf.rpa.dRPA">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.rpa.</span></span><span class="sig-name descname"><span class="pre">dRPA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.rpa.dRPA" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.uhf.tda.dTDA" title="momentGW.uhf.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a>, <a class="reference internal" href="momentGW.html#momentGW.rpa.dRPA" title="momentGW.rpa.dRPA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dRPA</span></code></a></p>
-<p>Compute the self-energy moments using dRPA and numerical integration
-with unrestricted references.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.uhf.base.BaseUGW" title="momentGW.uhf.base.BaseUGW"><em>BaseUGW</em></a>) – GW object.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.uhf.ints.UIntegrals" title="momentGW.uhf.ints.UIntegrals"><em>UIntegrals</em></a>) – Integrals object.</p></li>
-<li><p><strong>mo_energy</strong> (<em>dict</em><em>, </em><em>optional</em>) – Molecular orbital energies for each spin. Keys are “g” and “w”
-for the Green’s function and screened Coulomb interaction,
-respectively. If <cite>None</cite>, use <cite>gw.mo_energy</cite> for both. Default
-value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_occ</strong> (<em>dict</em><em>, </em><em>optional</em>) – Molecular orbital occupancies for each spin. Keys are “g” and
-“w” for the Green’s function and screened Coulomb interaction,
-respectively. If <cite>None</cite>, use <cite>gw.mo_occ</cite> for both. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.rpa.dRPA.build_dd_moments">
-<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integral</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.rpa.dRPA.build_dd_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the density-density response.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>integral</strong> (<em>tuple</em><em> of </em><em>numpy.ndarray</em><em>, </em><em>optional</em>) – Integral array, include the offset part, for each spin
-channel. If <cite>None</cite>, calculate from scratch. Default value is
-<cite>None</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>moments</strong> – Moments of the density-density response.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>tuple of numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.rpa.dRPA.build_dd_moments_exact">
-<span class="sig-name descname"><span class="pre">build_dd_moments_exact</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.rpa.dRPA.build_dd_moments_exact" title="Link to this definition">¶</a></dt>
-<dd><p>Build the exact moments of the density-density response.</p>
-<p class="rubric">Notes</p>
-<p>Placeholder for future implementation.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.rpa.dRPA.integrate">
-<span class="sig-name descname"><span class="pre">integrate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.rpa.dRPA.integrate" title="Link to this definition">¶</a></dt>
-<dd><p>Optimise the quadrature and perform the integration.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>integrals</strong> – Integral array, include the offset part, for each spin
-channel.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>: tuple of numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.uhf.scgw">
-<span id="momentgw-uhf-scgw-module"></span><h2>momentGW.uhf.scgw module<a class="headerlink" href="#module-momentGW.uhf.scgw" title="Link to this heading">¶</a></h2>
-<p>Spin-unrestricted self-consistent GW via self-energy moment constraints
-for molecular systems.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.uhf.scgw.scUGW">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.scgw.</span></span><span class="sig-name descname"><span class="pre">scUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.scgw.scUGW" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a>, <a class="reference internal" href="momentGW.html#momentGW.scgw.scGW" title="momentGW.scgw.scGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">scGW</span></code></a></p>
-<p>Spin-unrestricted self-consistent GW via self-energy moment
-constraints for molecules.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mf</strong> (<em>pyscf.scf.SCF</em>) – PySCF mean-field class.</p></li>
-<li><p><strong>diagonal_se</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, use a diagonal approximation in the self-energy.
-Default value is <cite>False</cite>.</p></li>
-<li><p><strong>polarizability</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of polarizability to use, can be one of <cite>(“drpa”,
-“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p></li>
-<li><p><strong>npoints</strong> (<em>int</em><em>, </em><em>optional</em>) – Number of numerical integration points. Default value is <cite>48</cite>.</p></li>
-<li><p><strong>optimise_chempot</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, optimise the chemical potential by shifting the
-position of the poles in the self-energy relative to those in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>fock_loop</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, self-consistently renormalise the density matrix
-according to the updated Green’s function. Default value is
-<cite>False</cite>.</p></li>
-<li><p><strong>fock_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options passed to the Fock loop. For more details
-see <cite>momentGW.fock</cite>.</p></li>
-<li><p><strong>compression</strong> (<em>str</em><em>, </em><em>optional</em>) – Blocks of the ERIs to use as a metric for compression. Can be
-one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
-a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
-compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
-compression on the ERIs entering RPA, which may change under a
-self-consistent scheme. Default value is <cite>“ia”</cite>.</p></li>
-<li><p><strong>compression_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Tolerance for the compression. Default value is <cite>1e-10</cite>.</p></li>
-<li><p><strong>thc_opts</strong> (<em>dict</em><em>, </em><em>optional</em>) – Dictionary of options to be used for THC calculations. Current
-implementation requires a filepath to import the THC integrals.</p></li>
-<li><p><strong>g0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the Green’s function. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>w0</strong> (<em>bool</em><em>, </em><em>optional</em>) – If <cite>True</cite>, do not self-consistently update the eigenvalues in
-the screened Coulomb interaction. Default value is <cite>False</cite>.</p></li>
-<li><p><strong>max_cycle</strong> (<em>int</em><em>, </em><em>optional</em>) – Maximum number of iterations. Default value is <cite>50</cite>.</p></li>
-<li><p><strong>conv_tol</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the HOMO and LUMO.
-Default value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>conv_tol_moms</strong> (<em>float</em><em>, </em><em>optional</em>) – Convergence threshold in the change in the moments. Default
-value is <cite>1e-8</cite>.</p></li>
-<li><p><strong>diis_space</strong> (<em>int</em><em>, </em><em>optional</em>) – Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p></li>
-<li><p><strong>damping</strong> (<em>float</em><em>, </em><em>optional</em>) – Damping parameter. Default value is <cite>0.0</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.scgw.scUGW.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.scgw.scUGW.check_convergence" title="Link to this definition">¶</a></dt>
-<dd><p>Check for convergence, and print a summary of changes.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>mo_energy</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies for each spin channel.</p></li>
-<li><p><strong>mo_energy_prev</strong> (<em>numpy.ndarray</em>) – Molecular orbital energies from the previous iteration for
-each spin channel.</p></li>
-<li><p><strong>th</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy for each spin channel.</p></li>
-<li><p><strong>th_prev</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy from the previous
-iteration for each spin channel.</p></li>
-<li><p><strong>tp</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy for each spin channel.</p></li>
-<li><p><strong>tp_prev</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy from the previous
-iteration for each spin channel.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>conv</strong> – Convergence flag.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>bool</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.scgw.scUGW.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.uhf.scgw.scUGW.name" title="Link to this definition">¶</a></dt>
-<dd><p>Get the method name.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.scgw.scUGW.remove_unphysical_poles">
-<span class="sig-name descname"><span class="pre">remove_unphysical_poles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.scgw.scUGW.remove_unphysical_poles" title="Link to this definition">¶</a></dt>
-<dd><p>Remove unphysical poles from the Green’s function to stabilise
-iterations, according to the threshold <cite>self.weight_tol</cite>.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>gf</strong> (<em>tuple</em><em> of </em><em>dyson.Lehmann</em>) – Green’s function for each spin channel.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><strong>gf_out</strong> – Green’s function for each spin channel, with potentially
-fewer poles.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>tuple of dyson.Lehmann</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-</section>
-<section id="module-momentGW.uhf.tda">
-<span id="momentgw-uhf-tda-module"></span><h2>momentGW.uhf.tda module<a class="headerlink" href="#module-momentGW.uhf.tda" title="Link to this heading">¶</a></h2>
-<p>Construct TDA moments with unrestricted references.</p>
-<dl class="py class">
-<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.tda.</span></span><span class="sig-name descname"><span class="pre">dTDA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.tda.dTDA" title="Link to this definition">¶</a></dt>
-<dd><p>Bases: <a class="reference internal" href="momentGW.html#momentGW.tda.dTDA" title="momentGW.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a></p>
-<p>Compute the self-energy moments using dTDA with unrestricted
-references.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>gw</strong> (<a class="reference internal" href="#momentGW.uhf.base.BaseUGW" title="momentGW.uhf.base.BaseUGW"><em>BaseUGW</em></a>) – GW object.</p></li>
-<li><p><strong>nmom_max</strong> (<em>int</em>) – Maximum moment number to calculate.</p></li>
-<li><p><strong>integrals</strong> (<a class="reference internal" href="#momentGW.uhf.ints.UIntegrals" title="momentGW.uhf.ints.UIntegrals"><em>UIntegrals</em></a>) – Integrals object.</p></li>
-<li><p><strong>mo_energy</strong> (<em>dict</em><em>, </em><em>optional</em>) – Molecular orbital energies for each spin. Keys are “g” and “w”
-for the Green’s function and screened Coulomb interaction,
-respectively. If <cite>None</cite>, use <cite>gw.mo_energy</cite> for both. Default
-value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_occ</strong> (<em>dict</em><em>, </em><em>optional</em>) – Molecular orbital occupancies for each spin. Keys are “g” and
-“w” for the Green’s function and screened Coulomb interaction,
-respectively. If <cite>None</cite>, use <cite>gw.mo_occ</cite> for both. Default
-value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA.build_dd_moment_inv">
-<span class="sig-name descname"><span class="pre">build_dd_moment_inv</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.tda.dTDA.build_dd_moment_inv" title="Link to this definition">¶</a></dt>
-<dd><p>Build the first inverse (<cite>n=-1</cite>) moment of the density-density
-response.</p>
-<p class="rubric">Notes</p>
-<p>Placeholder for future implementation.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA.build_dd_moments">
-<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.tda.dTDA.build_dd_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the density-density response.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Returns<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moments</strong> – Moments of the density-density response for each spin
-channel.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>tuple of numpy.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA.build_dp_moments">
-<span class="sig-name descname"><span class="pre">build_dp_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.tda.dTDA.build_dp_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the dynamic polarizability for optical
-spectra calculations.</p>
-<p class="rubric">Notes</p>
-<p>Placeholder for future implementation.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA.build_se_moments">
-<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moments_dd</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.tda.dTDA.build_se_moments" title="Link to this definition">¶</a></dt>
-<dd><p>Build the moments of the self-energy via convolution.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>moments_dd</strong> (<em>numpy.ndarray</em>) – Moments of the density-density response for each spin
-channel.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>moments_occ</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy for each spin channel.</p></li>
-<li><p><strong>moments_vir</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy for each spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA.convolve">
-<span class="sig-name descname"><span class="pre">convolve</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta_orders</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.tda.dTDA.convolve" title="Link to this definition">¶</a></dt>
-<dd><p>Handle the convolution of the moments of the Green’s function
-and screened Coulomb interaction.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>eta</strong> (<em>numpy.ndarray</em>) – Moments of the density-density response partly transformed
-into moments of the screened Coulomb interaction, for each
-spin channel.</p></li>
-<li><p><strong>mo_energy_g</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Energies of the Green’s function for each spin channel. If
-<cite>None</cite>, use <cite>self.mo_energy_g</cite>. Default value is <cite>None</cite>.</p></li>
-<li><p><strong>eta_orders</strong> (<em>list</em><em>, </em><em>optional</em>) – List of orders for the rotated density-density moments in
-<cite>eta</cite>. If <cite>None</cite>, assume it spans all required orders.
-Default value is <cite>None</cite>.</p></li>
-<li><p><strong>mo_occ_g</strong> (<em>numpy.ndarray</em><em>, </em><em>optional</em>) – Occupancies of the Green’s function for each spin channel.
-If <cite>None</cite>, use <cite>self.mo_occ_g</cite>. Default value is <cite>None</cite>.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>moments_occ</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy for each spin channel.</p></li>
-<li><p><strong>moments_vir</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy for each spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA.kernel">
-<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exact</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.tda.dTDA.kernel" title="Link to this definition">¶</a></dt>
-<dd><p>Run the polarizability calculation to compute moments of the
-self-energy.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>exact</strong> (<em>bool</em><em>, </em><em>optional</em>) – Has no effect and is only present for compatibility with
-<cite>dRPA</cite>. Default value is <cite>False</cite>.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><ul class="simple">
-<li><p><strong>moments_occ</strong> (<em>numpy.ndarray</em>) – Moments of the occupied self-energy for each spin channel.</p></li>
-<li><p><strong>moments_vir</strong> (<em>numpy.ndarray</em>) – Moments of the virtual self-energy for each spin channel.</p></li>
-</ul>
-</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA.nov">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nov</span></span><a class="headerlink" href="#momentGW.uhf.tda.dTDA.nov" title="Link to this definition">¶</a></dt>
-<dd><p>Get the number of ov states in the screened Coulomb interaction.</p>
-</dd></dl>
-
-</dd></dl>
-
 </section>
 <section id="module-momentGW.uhf">
 <span id="module-contents"></span><h2>Module contents<a class="headerlink" href="#module-momentGW.uhf" title="Link to this heading">¶</a></h2>
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+  <section id="module-momentGW.uhf.ints">
+<span id="momentgw-uhf-ints-module"></span><h1>momentGW.uhf.ints module<a class="headerlink" href="#module-momentGW.uhf.ints" title="Link to this heading">¶</a></h1>
+<p>Integral helpers with unrestricted reference.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.ints.</span></span><span class="sig-name descname"><span class="pre">UIntegrals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_df</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ia'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compression_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">store_full</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.ints.html#momentGW.ints.Integrals" title="momentGW.ints.Integrals"><code class="xref py py-class docutils literal notranslate"><span class="pre">Integrals</span></code></a></p>
+<p>Container for the density-fitted integrals required for UGW methods.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>with_df</strong><span class="classifier">pyscf.df.DF</span></dt><dd><p>Density fitting object.</p>
+</dd>
+<dt><strong>mo_coeff</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital coefficients for each spin channel.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital occupations for each spin channel.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Compression scheme to use. Default value is <cite>‘ia’</cite>. See
+<cite>momentGW.gw</cite> for more details.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Compression tolerance. Default value is <cite>1e-10</cite>. See
+<cite>momentGW.gw</cite> for more details.</p>
+</dd>
+<dt><strong>store_full</strong><span class="classifier">bool, optional</span></dt><dd><p>Store the full MO integrals in memory. Default value is
+<cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.Lia" title="momentGW.uhf.ints.UIntegrals.Lia"><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lia</span></code></a></dt><dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">occ,</span> <span class="pre">vir)</span></code> integrals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.Lpq" title="momentGW.uhf.ints.UIntegrals.Lpq"><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lpq</span></code></a></dt><dd><p>Get the full uncompressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.Lpx" title="momentGW.uhf.ints.UIntegrals.Lpx"><code class="xref py py-obj docutils literal notranslate"><span class="pre">Lpx</span></code></a></dt><dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.dtype" title="momentGW.uhf.ints.UIntegrals.dtype"><code class="xref py py-obj docutils literal notranslate"><span class="pre">dtype</span></code></a></dt><dd><p>Get the dtype of the integrals.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.is_bare" title="momentGW.uhf.ints.UIntegrals.is_bare"><code class="xref py py-obj docutils literal notranslate"><span class="pre">is_bare</span></code></a></dt><dd><p>Get a boolean flag indicating whether the integrals have no self-consistencies.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.mo_coeff_g" title="momentGW.uhf.ints.UIntegrals.mo_coeff_g"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_g</span></code></a></dt><dd><p>Get the MO coefficients for the Green’s function.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.mo_coeff_w" title="momentGW.uhf.ints.UIntegrals.mo_coeff_w"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_w</span></code></a></dt><dd><p>Get the MO coefficients for the screened Coulomb interaction.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.mo_occ_w" title="momentGW.uhf.ints.UIntegrals.mo_occ_w"><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_w</span></code></a></dt><dd><p>Get the MO occupation numbers for the screened Coulomb interaction.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of AOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.naux" title="momentGW.uhf.ints.UIntegrals.naux"><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></a></dt><dd><p>Get the number of auxiliary basis functions, after the compression.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.naux_full" title="momentGW.uhf.ints.UIntegrals.naux_full"><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux_full</span></code></a></dt><dd><p>Get the number of auxiliary basis functions, before the compression.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.nmo" title="momentGW.uhf.ints.UIntegrals.nmo"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></a></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.nmo_g" title="momentGW.uhf.ints.UIntegrals.nmo_g"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo_g</span></code></a></dt><dd><p>Get the number of MOs for the Green’s function.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.nmo_w" title="momentGW.uhf.ints.UIntegrals.nmo_w"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo_w</span></code></a></dt><dd><p>Get the number of MOs for the screened Coulomb interaction.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.nocc" title="momentGW.uhf.ints.UIntegrals.nocc"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></a></dt><dd><p>Get the number of occupied MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.nocc_w" title="momentGW.uhf.ints.UIntegrals.nocc_w"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc_w</span></code></a></dt><dd><p>Get the number of occupied MOs for the screened Coulomb interaction.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.nvir" title="momentGW.uhf.ints.UIntegrals.nvir"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nvir</span></code></a></dt><dd><p>Get the number of virtual MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.nvir_w" title="momentGW.uhf.ints.UIntegrals.nvir_w"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nvir_w</span></code></a></dt><dd><p>Get the number of virtual MOs for the screened Coulomb interaction.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.get_compression_metric" title="momentGW.uhf.ints.UIntegrals.get_compression_metric"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_compression_metric</span></code></a>()</p></td>
+<td><p>Return the compression metric.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.get_fock" title="momentGW.uhf.ints.UIntegrals.get_fock"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_fock</span></code></a>(dm, h1e, **kwargs)</p></td>
+<td><p>Build the Fock matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.get_j" title="momentGW.uhf.ints.UIntegrals.get_j"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_j</span></code></a>(dm[, basis])</p></td>
+<td><p>Build the J matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.get_jk" title="momentGW.uhf.ints.UIntegrals.get_jk"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_jk</span></code></a>(dm, **kwargs)</p></td>
+<td><p>Build the J and K matrices.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.get_k" title="momentGW.uhf.ints.UIntegrals.get_k"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_k</span></code></a>(dm[, basis])</p></td>
+<td><p>Build the K matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.get_veff" title="momentGW.uhf.ints.UIntegrals.get_veff"><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_veff</span></code></a>(dm[, j, k])</p></td>
+<td><p>Build the effective potential.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.transform" title="momentGW.uhf.ints.UIntegrals.transform"><code class="xref py py-obj docutils literal notranslate"><span class="pre">transform</span></code></a>([do_Lpq, do_Lpx, do_Lia])</p></td>
+<td><p>Transform the integrals in-place.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.ints.UIntegrals.update_coeffs" title="momentGW.uhf.ints.UIntegrals.update_coeffs"><code class="xref py py-obj docutils literal notranslate"><span class="pre">update_coeffs</span></code></a>([mo_coeff_g, mo_coeff_w, mo_occ_w])</p></td>
+<td><p>Update the MO coefficients for the Green's function and the screened Coulomb interaction.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.Lia">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lia</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.Lia" title="Link to this definition">¶</a></dt>
+<dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">occ,</span> <span class="pre">vir)</span></code> integrals.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.Lpq">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lpq</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.Lpq" title="Link to this definition">¶</a></dt>
+<dd><p>Get the full uncompressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.Lpx">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lpx</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.Lpx" title="Link to this definition">¶</a></dt>
+<dd><p>Get the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> integrals.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.dtype">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dtype</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.dtype" title="Link to this definition">¶</a></dt>
+<dd><p>Get the dtype of the integrals.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.get_compression_metric">
+<span class="sig-name descname"><span class="pre">get_compression_metric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.get_compression_metric" title="Link to this definition">¶</a></dt>
+<dd><p>Return the compression metric.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>rot</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Rotation matrix into the compressed auxiliary space.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.get_fock">
+<span class="sig-name descname"><span class="pre">get_fock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">h1e</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.get_fock" title="Link to this definition">¶</a></dt>
+<dd><p>Build the Fock matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix for each spin channel.</p>
+</dd>
+<dt><strong>h1e</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Core Hamiltonian matrix for each spin channel.</p>
+</dd>
+<dt><strong>**kwargs</strong><span class="classifier">dict, optional</span></dt><dd><p>Additional keyword arguments for <cite>get_jk</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>fock</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Fock matrix for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>See <cite>get_jk</cite> for more information. The basis of <cite>h1e</cite> must be
+the same as <cite>dm</cite>.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.get_j">
+<span class="sig-name descname"><span class="pre">get_j</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.get_j" title="Link to this definition">¶</a></dt>
+<dd><p>Build the J matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix for each spin channel.</p>
+</dd>
+<dt><strong>basis</strong><span class="classifier">str, optional</span></dt><dd><p>Basis in which to build the J matrix. One of
+<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>vj</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>J matrix for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.get_jk">
+<span class="sig-name descname"><span class="pre">get_jk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.get_jk" title="Link to this definition">¶</a></dt>
+<dd><p>Build the J and K matrices.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>vj</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>J matrix for each spin channel.</p>
+</dd>
+<dt><strong>vk</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>K matrix for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>See <cite>get_j</cite> and <cite>get_k</cite> for more information.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.get_k">
+<span class="sig-name descname"><span class="pre">get_k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mo'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.get_k" title="Link to this definition">¶</a></dt>
+<dd><p>Build the K matrix.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix for each spin channel.</p>
+</dd>
+<dt><strong>basis</strong><span class="classifier">str, optional</span></dt><dd><p>Basis in which to build the K matrix. One of
+<cite>(“ao”, “mo”)</cite>. Default value is <cite>“mo”</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>vk</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>K matrix for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.get_veff">
+<span class="sig-name descname"><span class="pre">get_veff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.get_veff" title="Link to this definition">¶</a></dt>
+<dd><p>Build the effective potential.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>dm</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Density matrix for each spin channel.</p>
+</dd>
+<dt><strong>j</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>J matrix for each spin channel. If <cite>None</cite>, compute it.
+Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>k</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>K matrix for each spin channel. If <cite>None</cite>, compute it.
+Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>**kwargs</strong><span class="classifier">dict, optional</span></dt><dd><p>Additional keyword arguments for <cite>get_jk</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>veff</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Effective potential for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>See <cite>get_jk</cite> for more information.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.is_bare">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_bare</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.is_bare" title="Link to this definition">¶</a></dt>
+<dd><p>Get a boolean flag indicating whether the integrals have
+no self-consistencies.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.mo_coeff_g">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_coeff_g</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.mo_coeff_g" title="Link to this definition">¶</a></dt>
+<dd><p>Get the MO coefficients for the Green’s function.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.mo_coeff_w">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_coeff_w</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.mo_coeff_w" title="Link to this definition">¶</a></dt>
+<dd><p>Get the MO coefficients for the screened Coulomb interaction.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.mo_occ_w">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mo_occ_w</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.mo_occ_w" title="Link to this definition">¶</a></dt>
+<dd><p>Get the MO occupation numbers for the screened Coulomb
+interaction.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.naux">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.naux" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of auxiliary basis functions, after the
+compression.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.naux_full">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">naux_full</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.naux_full" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of auxiliary basis functions, before the
+compression.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.nmo">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.nmo" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of MOs.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.nmo_g">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo_g</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.nmo_g" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of MOs for the Green’s function.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.nmo_w">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmo_w</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.nmo_w" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of MOs for the screened Coulomb interaction.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.nocc">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.nocc" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of occupied MOs.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.nocc_w">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nocc_w</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.nocc_w" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of occupied MOs for the screened Coulomb
+interaction.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.nvir">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nvir</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.nvir" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of virtual MOs.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.nvir_w">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nvir_w</span></span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.nvir_w" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of virtual MOs for the screened Coulomb
+interaction.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.transform">
+<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">do_Lpq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lpx</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">do_Lia</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.transform" title="Link to this definition">¶</a></dt>
+<dd><p>Transform the integrals in-place.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>do_Lpq</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to compute the full <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array. Default
+value is <cite>True</cite> if <cite>store_full</cite> is <cite>True</cite>, <cite>False</cite>
+otherwise.</p>
+</dd>
+<dt><strong>do_Lpx</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to compute the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">MO,</span> <span class="pre">MO)</span></code> array.
+Default value is <cite>True</cite>.</p>
+</dd>
+<dt><strong>do_Lia</strong><span class="classifier">bool, optional</span></dt><dd><p>Whether to compute the compressed <code class="docutils literal notranslate"><span class="pre">(aux,</span> <span class="pre">occ,</span> <span class="pre">vir)</span></code> array.
+Default value is <cite>True</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.ints.UIntegrals.update_coeffs">
+<span class="sig-name descname"><span class="pre">update_coeffs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_coeff_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_coeff_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.ints.UIntegrals.update_coeffs" title="Link to this definition">¶</a></dt>
+<dd><p>Update the MO coefficients for the Green’s function and the
+screened Coulomb interaction.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_coeff_g</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Coefficients corresponding to the Green’s function for each
+spin. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_coeff_w</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Coefficients corresponding to the screened Coulomb
+interaction for each spin. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_occ_w</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Occupations corresponding to the screened Coulomb
+interaction for each spin. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Notes</p>
+<p>If <cite>mo_coeff_g</cite> is <cite>None</cite>, the Green’s function is assumed to
+remain in the basis in which it was originally defined, and
+vice-versa for <cite>mo_coeff_w</cite> and <cite>mo_occ_w</cite>. At least one of
+<cite>mo_coeff_g</cite> and <cite>mo_coeff_w</cite> must be provided.</p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
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+            
+  <section id="module-momentGW.uhf.qsgw">
+<span id="momentgw-uhf-qsgw-module"></span><h1>momentGW.uhf.qsgw module<a class="headerlink" href="#module-momentGW.uhf.qsgw" title="Link to this heading">¶</a></h1>
+<p>Spin-unrestricted quasiparticle self-consistent GW via self-energy
+moment constraints for molecular systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.uhf.qsgw.qsUGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.qsgw.</span></span><span class="sig-name descname"><span class="pre">qsUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.qsgw.qsUGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a>, <a class="reference internal" href="momentGW.qsgw.html#momentGW.qsgw.qsGW" title="momentGW.qsgw.qsGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">qsGW</span></code></a></p>
+<p>Spin-unrestricted quasiparticle self-consistent GW via self-energy
+moment constraints for molecules.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.scf.SCF</span></dt><dd><p>PySCF mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>max_cycle_qp</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations in the quasiparticle equation
+loop. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_qp</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the density matrix in
+the quasiparticle equation loop. Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_logical</strong><span class="classifier">callable, optional</span></dt><dd><p>Function that takes an iterable of booleans as input indicating
+whether the individual <cite>conv_tol</cite>, <cite>conv_tol_moms</cite>,
+<cite>conv_tol_qp</cite> have been satisfied, respectively, and returns a
+boolean indicating overall convergence. For example, the
+function <cite>all</cite> requires both metrics to be met, and <cite>any</cite>
+requires just one. Default value is <cite>all</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>diis_space_qp</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space in the quasiparticle
+loop. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>eta</strong><span class="classifier">float, optional</span></dt><dd><p>Small value to regularise the self-energy. Default value is
+<cite>1e-1</cite>.</p>
+</dd>
+<dt><strong>srg</strong><span class="classifier">float, optional</span></dt><dd><p>If non-zero, use the similarity renormalisation group approach
+of Marie and Loos in place of the <cite>eta</cite> regularisation. For
+value recommendations refer to their paper (arXiv:2303.05984).
+Default value is <cite>0.0</cite>.</p>
+</dd>
+<dt><strong>solver</strong><span class="classifier">BaseGW, optional</span></dt><dd><p>Solver to use to obtain the self-energy. Compatible with any
+<cite>BaseGW</cite>-like class. Default value is <cite>momentGW.gw.GW</cite>.</p>
+</dd>
+<dt><strong>solver_options</strong><span class="classifier">dict, optional</span></dt><dd><p>Keyword arguments to pass to the solver. Default value is an
+empty <cite>dict</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Get the molecule object.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.qsgw.qsUGW.name" title="momentGW.uhf.qsgw.qsUGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><strong>solver_options</strong></dt><dd></dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.qsgw.qsUGW.build_static_potential" title="momentGW.uhf.qsgw.qsUGW.build_static_potential"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_static_potential</span></code></a>(mo_energy, se)</p></td>
+<td><p>Build the static potential approximation to the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.qsgw.qsUGW.check_convergence" title="momentGW.uhf.qsgw.qsUGW.check_convergence"><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code></a>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.qsgw.qsUGW.project_basis" title="momentGW.uhf.qsgw.qsUGW.project_basis"><code class="xref py py-obj docutils literal notranslate"><span class="pre">project_basis</span></code></a>(matrix, ovlp, mo1, mo2)</p></td>
+<td><p>Project a matrix from one basis to another.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.qsgw.qsUGW.self_energy_to_moments" title="momentGW.uhf.qsgw.qsUGW.self_energy_to_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">self_energy_to_moments</span></code></a>(se, nmom_max)</p></td>
+<td><p>Return the hole and particle moments for a self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution for each spin channel.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.qsgw.qsUGW.solver" title="momentGW.uhf.qsgw.qsUGW.solver"><code class="xref py py-obj docutils literal notranslate"><span class="pre">solver</span></code></a></p></td>
+<td><p>alias of <a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a></p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.qsgw.qsUGW.build_static_potential">
+<span class="sig-name descname"><span class="pre">build_static_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">se</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.qsgw.qsUGW.build_static_potential" title="Link to this definition">¶</a></dt>
+<dd><p>Build the static potential approximation to the self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies for each spin channel.</p>
+</dd>
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy to approximate for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>se_qp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Static potential approximation to the self-energy for each
+spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.qsgw.qsUGW.check_convergence">
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.qsgw.qsUGW.check_convergence" title="Link to this definition">¶</a></dt>
+<dd><p>Check for convergence, and print a summary of changes.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies for each spin channel.</p>
+</dd>
+<dt><strong>mo_energy_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies from the previous iteration for
+each spin channel.</p>
+</dd>
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy for each spin channel.</p>
+</dd>
+<dt><strong>th_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy from the previous
+iteration for each spin channel.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy for each spin channel.</p>
+</dd>
+<dt><strong>tp_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy from the previous
+iteration for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.qsgw.qsUGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.uhf.qsgw.qsUGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.qsgw.qsUGW.project_basis">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ovlp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.qsgw.qsUGW.project_basis" title="Link to this definition">¶</a></dt>
+<dd><p>Project a matrix from one basis to another.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>matrix</strong><span class="classifier">numpy.ndarray or tuple of dyson.Lehmann</span></dt><dd><p>Matrix to project for each spin channel. Can also be a tuple
+of <cite>dyson.Lehmann</cite> objects, in which case the <cite>couplings</cite>
+attributes are projected.</p>
+</dd>
+<dt><strong>ovlp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Overlap matrix in the shared (AO) basis.</p>
+</dd>
+<dt><strong>mo1</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>First basis, rotates from the shared (AO) basis into the
+basis of <cite>matrix</cite> for each spin channel.</p>
+</dd>
+<dt><strong>mo2</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Second basis, rotates from the shared (AO) basis into the
+desired basis of the output for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>proj</strong><span class="classifier">numpy.ndarray or tuple of dyson.Lehmann</span></dt><dd><p>Matrix projected into the desired basis for each spin
+channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.qsgw.qsUGW.self_energy_to_moments">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">self_energy_to_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.qsgw.qsUGW.self_energy_to_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Return the hole and particle moments for a self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>se</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Self-energy to compute the moments of for each spin channel.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Hole moments for each spin channel.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Particle moments for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py attribute">
+<dt class="sig sig-object py" id="momentGW.uhf.qsgw.qsUGW.solver">
+<span class="sig-name descname"><span class="pre">solver</span></span><a class="headerlink" href="#momentGW.uhf.qsgw.qsUGW.solver" title="Link to this definition">¶</a></dt>
+<dd><p>alias of <a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a></p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
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+            
+  <section id="module-momentGW.uhf.rpa">
+<span id="momentgw-uhf-rpa-module"></span><h1>momentGW.uhf.rpa module<a class="headerlink" href="#module-momentGW.uhf.rpa" title="Link to this heading">¶</a></h1>
+<p>Construct RPA moments with unrestricted references.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.uhf.rpa.dRPA">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.rpa.</span></span><span class="sig-name descname"><span class="pre">dRPA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.rpa.dRPA" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA" title="momentGW.uhf.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a>, <a class="reference internal" href="momentGW.rpa.html#momentGW.rpa.dRPA" title="momentGW.rpa.dRPA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dRPA</span></code></a></p>
+<p>Compute the self-energy moments using dRPA and numerical integration
+with unrestricted references.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseUGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">UIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+<dt><strong>mo_energy</strong><span class="classifier">dict, optional</span></dt><dd><p>Molecular orbital energies for each spin. Keys are “g” and “w”
+for the Green’s function and screened Coulomb interaction,
+respectively. If <cite>None</cite>, use <cite>gw.mo_energy</cite> for both. Default
+value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">dict, optional</span></dt><dd><p>Molecular orbital occupancies for each spin. Keys are “g” and
+“w” for the Green’s function and screened Coulomb interaction,
+respectively. If <cite>None</cite>, use <cite>gw.mo_occ</cite> for both. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></dt><dd><p>Get the number of auxiliaries.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nov</span></code></dt><dd><p>Get the number of ov states in the screened Coulomb interaction.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moment_inv</span></code>()</p></td>
+<td><p>Build the first inverse (<cite>n=-1</cite>) moment of the density-density response.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.rpa.dRPA.build_dd_moments" title="momentGW.uhf.rpa.dRPA.build_dd_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moments</span></code></a>([integral])</p></td>
+<td><p>Build the moments of the density-density response.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.rpa.dRPA.build_dd_moments_exact" title="momentGW.uhf.rpa.dRPA.build_dd_moments_exact"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moments_exact</span></code></a>()</p></td>
+<td><p>Build the exact moments of the density-density response.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dp_moments</span></code>()</p></td>
+<td><p>Build the moments of the dynamic polarizability for optical spectra calculations.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(moments_dd)</p></td>
+<td><p>Build the moments of the self-energy via convolution.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">convolve</span></code>(eta[, eta_orders, mo_energy_g, ...])</p></td>
+<td><p>Handle the convolution of the moments of the Green's function and screened Coulomb interaction.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">estimate_error_clencur</span></code>(i4, i2[, imag_tol])</p></td>
+<td><p>Estimate the quadrature error for Clenshaw-Curtis quadrature.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">eval_diag_main_integral</span></code>(quad, d, diag_eri)</p></td>
+<td><p>Evaluate the diagonal of the main integral.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">eval_diag_offset_integral</span></code>(quad, d, diag_eri)</p></td>
+<td><p>Evaluate the diagonal of the offset integral.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">eval_main_integral</span></code>(quad, d[, Lia])</p></td>
+<td><p>Evaluate the main integral.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">eval_offset_integral</span></code>(quad, d[, Lia])</p></td>
+<td><p>Evaluate the offset integral.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">gen_clencur_quad_inf</span></code>([even])</p></td>
+<td><p>Generate quadrature points and weights for Clenshaw-Curtis quadrature over an <code class="docutils literal notranslate"><span class="pre">(-inf,</span> <span class="pre">+inf)</span></code>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">gen_gausslag_quad_semiinf</span></code>()</p></td>
+<td><p>Generate quadrature points and weights for Gauss-Laguerre quadrature over an <code class="docutils literal notranslate"><span class="pre">(0,</span> <span class="pre">+inf)</span></code>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">get_optimal_quad</span></code>(bare_quad, integrand, exact)</p></td>
+<td><p>Get the optimal quadrature.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.rpa.dRPA.integrate" title="momentGW.uhf.rpa.dRPA.integrate"><code class="xref py py-obj docutils literal notranslate"><span class="pre">integrate</span></code></a>()</p></td>
+<td><p>Optimise the quadrature and perform the integration.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>([exact])</p></td>
+<td><p>Run the polarizability calculation to compute moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_size</span></code>(n)</p></td>
+<td><p>Return the number of states in the current process for total size <cite>n</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_slice</span></code>(n)</p></td>
+<td><p>Return the start and end index for the current process for total size <cite>n</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">optimise_main_quad</span></code>(d, diag_eri[, name])</p></td>
+<td><p>Optimise the grid spacing of Clenshaw-Curtis quadrature for the main integral.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">optimise_offset_quad</span></code>(d, diag_eri[, name])</p></td>
+<td><p>Optimise the grid spacing of Gauss-Laguerre quadrature for the offset integral.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">rescale_quad</span></code>(bare_quad, a)</p></td>
+<td><p>Rescale quadrature for grid space <cite>a</cite>.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.rpa.dRPA.build_dd_moments">
+<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integral</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.rpa.dRPA.build_dd_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the density-density response.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integral</strong><span class="classifier">tuple of numpy.ndarray, optional</span></dt><dd><p>Integral array, include the offset part, for each spin
+channel. If <cite>None</cite>, calculate from scratch. Default value is
+<cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments</strong><span class="classifier">tuple of numpy.ndarray</span></dt><dd><p>Moments of the density-density response.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.rpa.dRPA.build_dd_moments_exact">
+<span class="sig-name descname"><span class="pre">build_dd_moments_exact</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.rpa.dRPA.build_dd_moments_exact" title="Link to this definition">¶</a></dt>
+<dd><p>Build the exact moments of the density-density response.</p>
+<p class="rubric">Notes</p>
+<p>Placeholder for future implementation.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.rpa.dRPA.integrate">
+<span class="sig-name descname"><span class="pre">integrate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.rpa.dRPA.integrate" title="Link to this definition">¶</a></dt>
+<dd><p>Optimise the quadrature and perform the integration.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>integrals:</strong><span class="classifier">tuple of numpy.ndarray</span></dt><dd><p>Integral array, include the offset part, for each spin
+channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
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+  <section id="module-momentGW.uhf.scgw">
+<span id="momentgw-uhf-scgw-module"></span><h1>momentGW.uhf.scgw module<a class="headerlink" href="#module-momentGW.uhf.scgw" title="Link to this heading">¶</a></h1>
+<p>Spin-unrestricted self-consistent GW via self-energy moment constraints
+for molecular systems.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.uhf.scgw.scUGW">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.scgw.</span></span><span class="sig-name descname"><span class="pre">scUGW</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.scgw.scUGW" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.uhf.gw.html#momentGW.uhf.gw.UGW" title="momentGW.uhf.gw.UGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">UGW</span></code></a>, <a class="reference internal" href="momentGW.scgw.html#momentGW.scgw.scGW" title="momentGW.scgw.scGW"><code class="xref py py-class docutils literal notranslate"><span class="pre">scGW</span></code></a></p>
+<p>Spin-unrestricted self-consistent GW via self-energy moment
+constraints for molecules.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.scf.SCF</span></dt><dd><p>PySCF mean-field class.</p>
+</dd>
+<dt><strong>diagonal_se</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use a diagonal approximation in the self-energy.
+Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>polarizability</strong><span class="classifier">str, optional</span></dt><dd><p>Type of polarizability to use, can be one of <cite>(“drpa”,
+“drpa-exact”, “dtda”, “thc-dtda”). Default value is `”drpa”</cite>.</p>
+</dd>
+<dt><strong>npoints</strong><span class="classifier">int, optional</span></dt><dd><p>Number of numerical integration points. Default value is <cite>48</cite>.</p>
+</dd>
+<dt><strong>optimise_chempot</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, optimise the chemical potential by shifting the
+position of the poles in the self-energy relative to those in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_loop</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, self-consistently renormalise the density matrix
+according to the updated Green’s function. Default value is
+<cite>False</cite>.</p>
+</dd>
+<dt><strong>fock_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options passed to the Fock loop. For more details
+see <cite>momentGW.fock</cite>.</p>
+</dd>
+<dt><strong>compression</strong><span class="classifier">str, optional</span></dt><dd><p>Blocks of the ERIs to use as a metric for compression. Can be
+one or more of <cite>(“oo”, “ov”, “vv”, “ia”)</cite> which can be passed as
+a comma-separated string. <cite>“oo”</cite>, <cite>“ov”</cite> and <cite>“vv”</cite> refer to
+compression on the initial ERIs, whereas <cite>“ia”</cite> refers to
+compression on the ERIs entering RPA, which may change under a
+self-consistent scheme. Default value is <cite>“ia”</cite>.</p>
+</dd>
+<dt><strong>compression_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Tolerance for the compression. Default value is <cite>1e-10</cite>.</p>
+</dd>
+<dt><strong>thc_opts</strong><span class="classifier">dict, optional</span></dt><dd><p>Dictionary of options to be used for THC calculations. Current
+implementation requires a filepath to import the THC integrals.</p>
+</dd>
+<dt><strong>g0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the Green’s function. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>w0</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, do not self-consistently update the eigenvalues in
+the screened Coulomb interaction. Default value is <cite>False</cite>.</p>
+</dd>
+<dt><strong>max_cycle</strong><span class="classifier">int, optional</span></dt><dd><p>Maximum number of iterations. Default value is <cite>50</cite>.</p>
+</dd>
+<dt><strong>conv_tol</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the HOMO and LUMO.
+Default value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>conv_tol_moms</strong><span class="classifier">float, optional</span></dt><dd><p>Convergence threshold in the change in the moments. Default
+value is <cite>1e-8</cite>.</p>
+</dd>
+<dt><strong>diis_space</strong><span class="classifier">int, optional</span></dt><dd><p>Size of the DIIS extrapolation space. Default value is <cite>8</cite>.</p>
+</dd>
+<dt><strong>damping</strong><span class="classifier">float, optional</span></dt><dd><p>Damping parameter. Default value is <cite>0.0</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">active</span></code></dt><dd><p>Get the mask to remove frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">has_fock_loop</span></code></dt><dd><p>Get a boolean indicating whether the solver requires a Fock loop.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff</span></code></dt><dd><p>Get the molecular orbital coefficients.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_coeff_with_frozen</span></code></dt><dd><p>Get the molecular orbital coefficients with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy</span></code></dt><dd><p>Get the molecular orbital energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_energy_with_frozen</span></code></dt><dd><p>Get the molecular orbital energies with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ</span></code></dt><dd><p>Get the molecular orbital occupation numbers.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mo_occ_with_frozen</span></code></dt><dd><p>Get the molecular orbital occupation numbers with frozen orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">mol</span></code></dt><dd><p>Get the molecule object.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.scgw.scUGW.name" title="momentGW.uhf.scgw.scUGW.name"><code class="xref py py-obj docutils literal notranslate"><span class="pre">name</span></code></a></dt><dd><p>Get the method name.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nao</span></code></dt><dd><p>Get the number of atomic orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nocc</span></code></dt><dd><p>Get the number of occupied molecular orbitals.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">qp_energy</span></code></dt><dd><p>Get the quasiparticle energies.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">with_df</span></code></dt><dd><p>Get the density fitting object.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">ao2mo</span></code>([transform])</p></td>
+<td><p>Get the integrals object.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code>(nmom_max, integrals, **kwargs)</p></td>
+<td><p>Build the moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_static</span></code>(integrals)</p></td>
+<td><p>Build the static part of the self-energy, including the Fock matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.scgw.scUGW.check_convergence" title="momentGW.uhf.scgw.scUGW.check_convergence"><code class="xref py py-obj docutils literal notranslate"><span class="pre">check_convergence</span></code></a>(mo_energy, mo_energy_prev, ...)</p></td>
+<td><p>Check for convergence, and print a summary of changes.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">conv_logical</span></code>(iterable, /)</p></td>
+<td><p>Return True if bool(x) is True for all values x in the iterable.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_gm</span></code>([gf, se, g0])</p></td>
+<td><p>Calculate the two-body (Galitskii--Migdal) energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_hf</span></code>([gf, integrals])</p></td>
+<td><p>Calculate the one-body (Hartree--Fock) energy.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">energy_nuc</span></code>()</p></td>
+<td><p>Calculate the nuclear repulsion energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">init_gf</span></code>([mo_energy])</p></td>
+<td><p>Initialise the mean-field Green's function.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code>(nmom_max[, moments, integrals])</p></td>
+<td><p>Driver for the method.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">make_rdm1</span></code>([gf])</p></td>
+<td><p>Get the first-order reduced density matrix.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">moment_error</span></code>(se_moments_hole, ...)</p></td>
+<td><p>Return the error in the moments.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.scgw.scUGW.remove_unphysical_poles" title="momentGW.uhf.scgw.scUGW.remove_unphysical_poles"><code class="xref py py-obj docutils literal notranslate"><span class="pre">remove_unphysical_poles</span></code></a>(gf)</p></td>
+<td><p>Remove unphysical poles from the Green's function to stabilise iterations, according to the threshold <cite>self.weight_tol</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">run</span></code>(*args, **kwargs)</p></td>
+<td><p>Alias for <cite>kernel</cite>, instead returning <cite>self</cite>.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">solve_dyson</span></code>(se_moments_hole, ...[, integrals])</p></td>
+<td><p>Solve the Dyson equation due to a self-energy resulting from a list of hole and particle moments, along with a static contribution for each spin channel.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.scgw.scUGW.check_convergence">
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">th_prev</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tp_prev</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.scgw.scUGW.check_convergence" title="Link to this definition">¶</a></dt>
+<dd><p>Check for convergence, and print a summary of changes.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies for each spin channel.</p>
+</dd>
+<dt><strong>mo_energy_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Molecular orbital energies from the previous iteration for
+each spin channel.</p>
+</dd>
+<dt><strong>th</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy for each spin channel.</p>
+</dd>
+<dt><strong>th_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy from the previous
+iteration for each spin channel.</p>
+</dd>
+<dt><strong>tp</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy for each spin channel.</p>
+</dd>
+<dt><strong>tp_prev</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy from the previous
+iteration for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>conv</strong><span class="classifier">bool</span></dt><dd><p>Convergence flag.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.scgw.scUGW.name">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="headerlink" href="#momentGW.uhf.scgw.scUGW.name" title="Link to this definition">¶</a></dt>
+<dd><p>Get the method name.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.scgw.scUGW.remove_unphysical_poles">
+<span class="sig-name descname"><span class="pre">remove_unphysical_poles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.scgw.scUGW.remove_unphysical_poles" title="Link to this definition">¶</a></dt>
+<dd><p>Remove unphysical poles from the Green’s function to stabilise
+iterations, according to the threshold <cite>self.weight_tol</cite>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gf</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>gf_out</strong><span class="classifier">tuple of dyson.Lehmann</span></dt><dd><p>Green’s function for each spin channel, with potentially
+fewer poles.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
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+            
+  <section id="module-momentGW.uhf.tda">
+<span id="momentgw-uhf-tda-module"></span><h1>momentGW.uhf.tda module<a class="headerlink" href="#module-momentGW.uhf.tda" title="Link to this heading">¶</a></h1>
+<p>Construct TDA moments with unrestricted references.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.uhf.tda.</span></span><span class="sig-name descname"><span class="pre">dTDA</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmom_max</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.tda.dTDA" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <a class="reference internal" href="momentGW.tda.html#momentGW.tda.dTDA" title="momentGW.tda.dTDA"><code class="xref py py-class docutils literal notranslate"><span class="pre">dTDA</span></code></a></p>
+<p>Compute the self-energy moments using dTDA with unrestricted
+references.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>gw</strong><span class="classifier">BaseUGW</span></dt><dd><p>GW object.</p>
+</dd>
+<dt><strong>nmom_max</strong><span class="classifier">int</span></dt><dd><p>Maximum moment number to calculate.</p>
+</dd>
+<dt><strong>integrals</strong><span class="classifier">UIntegrals</span></dt><dd><p>Integrals object.</p>
+</dd>
+<dt><strong>mo_energy</strong><span class="classifier">dict, optional</span></dt><dd><p>Molecular orbital energies for each spin. Keys are “g” and “w”
+for the Green’s function and screened Coulomb interaction,
+respectively. If <cite>None</cite>, use <cite>gw.mo_energy</cite> for both. Default
+value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">dict, optional</span></dt><dd><p>Molecular orbital occupancies for each spin. Keys are “g” and
+“w” for the Green’s function and screened Coulomb interaction,
+respectively. If <cite>None</cite>, use <cite>gw.mo_occ</cite> for both. Default
+value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Attributes<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">naux</span></code></dt><dd><p>Get the number of auxiliaries.</p>
+</dd>
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">nmo</span></code></dt><dd><p>Get the number of MOs.</p>
+</dd>
+<dt><a class="reference internal" href="#momentGW.uhf.tda.dTDA.nov" title="momentGW.uhf.tda.dTDA.nov"><code class="xref py py-obj docutils literal notranslate"><span class="pre">nov</span></code></a></dt><dd><p>Get the number of ov states in the screened Coulomb interaction.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.tda.dTDA.build_dd_moment_inv" title="momentGW.uhf.tda.dTDA.build_dd_moment_inv"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moment_inv</span></code></a>()</p></td>
+<td><p>Build the first inverse (<cite>n=-1</cite>) moment of the density-density response.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.tda.dTDA.build_dd_moments" title="momentGW.uhf.tda.dTDA.build_dd_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dd_moments</span></code></a>()</p></td>
+<td><p>Build the moments of the density-density response.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.tda.dTDA.build_dp_moments" title="momentGW.uhf.tda.dTDA.build_dp_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_dp_moments</span></code></a>()</p></td>
+<td><p>Build the moments of the dynamic polarizability for optical spectra calculations.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.tda.dTDA.build_se_moments" title="momentGW.uhf.tda.dTDA.build_se_moments"><code class="xref py py-obj docutils literal notranslate"><span class="pre">build_se_moments</span></code></a>(moments_dd)</p></td>
+<td><p>Build the moments of the self-energy via convolution.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.uhf.tda.dTDA.convolve" title="momentGW.uhf.tda.dTDA.convolve"><code class="xref py py-obj docutils literal notranslate"><span class="pre">convolve</span></code></a>(eta[, eta_orders, mo_energy_g, ...])</p></td>
+<td><p>Handle the convolution of the moments of the Green's function and screened Coulomb interaction.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.uhf.tda.dTDA.kernel" title="momentGW.uhf.tda.dTDA.kernel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">kernel</span></code></a>([exact])</p></td>
+<td><p>Run the polarizability calculation to compute moments of the self-energy.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_size</span></code>(n)</p></td>
+<td><p>Return the number of states in the current process for total size <cite>n</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">mpi_slice</span></code>(n)</p></td>
+<td><p>Return the start and end index for the current process for total size <cite>n</cite>.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA.build_dd_moment_inv">
+<span class="sig-name descname"><span class="pre">build_dd_moment_inv</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.tda.dTDA.build_dd_moment_inv" title="Link to this definition">¶</a></dt>
+<dd><p>Build the first inverse (<cite>n=-1</cite>) moment of the density-density
+response.</p>
+<p class="rubric">Notes</p>
+<p>Placeholder for future implementation.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA.build_dd_moments">
+<span class="sig-name descname"><span class="pre">build_dd_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.tda.dTDA.build_dd_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the density-density response.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moments</strong><span class="classifier">tuple of numpy.ndarray</span></dt><dd><p>Moments of the density-density response for each spin
+channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA.build_dp_moments">
+<span class="sig-name descname"><span class="pre">build_dp_moments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.tda.dTDA.build_dp_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the dynamic polarizability for optical
+spectra calculations.</p>
+<p class="rubric">Notes</p>
+<p>Placeholder for future implementation.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA.build_se_moments">
+<span class="sig-name descname"><span class="pre">build_se_moments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moments_dd</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.tda.dTDA.build_se_moments" title="Link to this definition">¶</a></dt>
+<dd><p>Build the moments of the self-energy via convolution.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>moments_dd</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response for each spin
+channel.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy for each spin channel.</p>
+</dd>
+<dt><strong>moments_vir</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA.convolve">
+<span class="sig-name descname"><span class="pre">convolve</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta_orders</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_energy_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ_g</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.tda.dTDA.convolve" title="Link to this definition">¶</a></dt>
+<dd><p>Handle the convolution of the moments of the Green’s function
+and screened Coulomb interaction.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>eta</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the density-density response partly transformed
+into moments of the screened Coulomb interaction, for each
+spin channel.</p>
+</dd>
+<dt><strong>mo_energy_g</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Energies of the Green’s function for each spin channel. If
+<cite>None</cite>, use <cite>self.mo_energy_g</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>eta_orders</strong><span class="classifier">list, optional</span></dt><dd><p>List of orders for the rotated density-density moments in
+<cite>eta</cite>. If <cite>None</cite>, assume it spans all required orders.
+Default value is <cite>None</cite>.</p>
+</dd>
+<dt><strong>mo_occ_g</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Occupancies of the Green’s function for each spin channel.
+If <cite>None</cite>, use <cite>self.mo_occ_g</cite>. Default value is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy for each spin channel.</p>
+</dd>
+<dt><strong>moments_vir</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA.kernel">
+<span class="sig-name descname"><span class="pre">kernel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exact</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.uhf.tda.dTDA.kernel" title="Link to this definition">¶</a></dt>
+<dd><p>Run the polarizability calculation to compute moments of the
+self-energy.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>exact</strong><span class="classifier">bool, optional</span></dt><dd><p>Has no effect and is only present for compatibility with
+<cite>dRPA</cite>. Default value is <cite>False</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>moments_occ</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the occupied self-energy for each spin channel.</p>
+</dd>
+<dt><strong>moments_vir</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Moments of the virtual self-energy for each spin channel.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="momentGW.uhf.tda.dTDA.nov">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nov</span></span><a class="headerlink" href="#momentGW.uhf.tda.dTDA.nov" title="Link to this definition">¶</a></dt>
+<dd><p>Get the number of ov states in the screened Coulomb interaction.</p>
+</dd></dl>
+
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
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+            
+  <section id="module-momentGW.util">
+<span id="momentgw-util-module"></span><h1>momentGW.util module<a class="headerlink" href="#module-momentGW.util" title="Link to this heading">¶</a></h1>
+<p>Utility functions.</p>
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.util.DIIS">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.util.</span></span><span class="sig-name descname"><span class="pre">DIIS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dev</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">incore</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.DIIS" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">DIIS</span></code></p>
+<p>Direct inversion of the iterative subspace (DIIS).</p>
+<div class="admonition seealso">
+<p class="admonition-title">See also</p>
+<dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">pyscf.lib.diis.DIIS</span></code></dt><dd><p>PySCF DIIS object which this class extends.</p>
+</dd>
+</dl>
+</div>
+<p class="rubric">Notes</p>
+<p>For some reason, the default pyscf DIIS object can result in fully
+linearly dependent error vectors in high-moment self-consistent
+calculations. This class is a drop-in replacement with a fallback
+in this case.</p>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.util.DIIS.extrapolate" title="momentGW.util.DIIS.extrapolate"><code class="xref py py-obj docutils literal notranslate"><span class="pre">extrapolate</span></code></a>([nd])</p></td>
+<td><p>Extrapolate the DIIS vectors.</p></td>
+</tr>
+<tr class="row-even"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">restore</span></code>(filename[, inplace])</p></td>
+<td><p>Read diis contents from a diis file and replace the attributes of current diis object if needed, then construct the vector.</p></td>
+</tr>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">update</span></code>(x[, xerr])</p></td>
+<td><p>Extrapolate vector</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.util.DIIS.update_with_complex_unravel" title="momentGW.util.DIIS.update_with_complex_unravel"><code class="xref py py-obj docutils literal notranslate"><span class="pre">update_with_complex_unravel</span></code></a>(x[, xerr])</p></td>
+<td><p>Execute DIIS where the error vectors are unravelled to concatenate the real and imaginary parts.</p></td>
+</tr>
+</tbody>
+</table>
+<table class="docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><strong>get_err_vec</strong></p></td>
+<td></td>
+</tr>
+<tr class="row-even"><td><p><strong>get_num_vec</strong></p></td>
+<td></td>
+</tr>
+<tr class="row-odd"><td><p><strong>get_vec</strong></p></td>
+<td></td>
+</tr>
+<tr class="row-even"><td><p><strong>push_err_vec</strong></p></td>
+<td></td>
+</tr>
+<tr class="row-odd"><td><p><strong>push_vec</strong></p></td>
+<td></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.util.DIIS.extrapolate">
+<span class="sig-name descname"><span class="pre">extrapolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.DIIS.extrapolate" title="Link to this definition">¶</a></dt>
+<dd><p>Extrapolate the DIIS vectors.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>nd</strong><span class="classifier">int, optional</span></dt><dd><p>Number of vectors to extrapolate. Default is <cite>None</cite>, which
+extrapolates all vectors.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>xnew</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Extrapolated vector.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<div class="admonition seealso">
+<p class="admonition-title">See also</p>
+<dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">pyscf.lib.diis.DIIS.extrapolate</span></code></dt><dd><p>PySCF DIIS extrapolation which this function refactors.</p>
+</dd>
+</dl>
+</div>
+<p class="rubric">Notes</p>
+<p>This function improves the robustness of the DIIS procedure in
+the event of linear dependencies.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.util.DIIS.update_with_complex_unravel">
+<span class="sig-name descname"><span class="pre">update_with_complex_unravel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xerr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.DIIS.update_with_complex_unravel" title="Link to this definition">¶</a></dt>
+<dd><p>Execute DIIS where the error vectors are unravelled to
+concatenate the real and imaginary parts.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>x</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Array to update with DIIS.</p>
+</dd>
+<dt><strong>xerr</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>Error metric for the array. Default is <cite>None</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>x</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>Updated array.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.util.SilentSCF">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.util.</span></span><span class="sig-name descname"><span class="pre">SilentSCF</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mf</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.SilentSCF" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
+<p>Context manager to shut PySCF’s SCF classes up.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mf</strong><span class="classifier">pyscf.scf.SCF</span></dt><dd><p>SCF object to silence.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py class">
+<dt class="sig sig-object py" id="momentGW.util.Timer">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">momentGW.util.</span></span><span class="sig-name descname"><span class="pre">Timer</span></span><a class="headerlink" href="#momentGW.util.Timer" title="Link to this definition">¶</a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
+<p>Timer class.</p>
+<p class="rubric">Methods</p>
+<table class="autosummary longtable docutils align-default">
+<tbody>
+<tr class="row-odd"><td><p><code class="xref py py-obj docutils literal notranslate"><span class="pre">__call__</span></code>()</p></td>
+<td><p>Return the time since the last call to <cite>lap</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.util.Timer.format_time" title="momentGW.util.Timer.format_time"><code class="xref py py-obj docutils literal notranslate"><span class="pre">format_time</span></code></a>(seconds[, precision])</p></td>
+<td><p>Return a formatted time.</p></td>
+</tr>
+<tr class="row-odd"><td><p><a class="reference internal" href="#momentGW.util.Timer.lap" title="momentGW.util.Timer.lap"><code class="xref py py-obj docutils literal notranslate"><span class="pre">lap</span></code></a>()</p></td>
+<td><p>Return the time since the last call to <cite>lap</cite>.</p></td>
+</tr>
+<tr class="row-even"><td><p><a class="reference internal" href="#momentGW.util.Timer.total" title="momentGW.util.Timer.total"><code class="xref py py-obj docutils literal notranslate"><span class="pre">total</span></code></a>()</p></td>
+<td><p>Return the total time since initialization.</p></td>
+</tr>
+</tbody>
+</table>
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.util.Timer.format_time">
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">format_time</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seconds</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.Timer.format_time" title="Link to this definition">¶</a></dt>
+<dd><p>Return a formatted time.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>seconds</strong><span class="classifier">float</span></dt><dd><p>Time in seconds.</p>
+</dd>
+<dt><strong>precision</strong><span class="classifier">int, optional</span></dt><dd><p>Number of time units to display. Default is <cite>2</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>formatted</strong><span class="classifier">str</span></dt><dd><p>Formatted time.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.util.Timer.lap">
+<span class="sig-name descname"><span class="pre">lap</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.Timer.lap" title="Link to this definition">¶</a></dt>
+<dd><p>Return the time since the last call to <cite>lap</cite>.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>lap</strong><span class="classifier">float</span></dt><dd><p>Lap time.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="momentGW.util.Timer.total">
+<span class="sig-name descname"><span class="pre">total</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.Timer.total" title="Link to this definition">¶</a></dt>
+<dd><p>Return the total time since initialization.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Returns<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>total</strong><span class="classifier">float</span></dt><dd><p>Total time.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.util.build_1h1p_energies">
+<span class="sig-prename descclassname"><span class="pre">momentGW.util.</span></span><span class="sig-name descname"><span class="pre">build_1h1p_energies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mo_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mo_occ</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.build_1h1p_energies" title="Link to this definition">¶</a></dt>
+<dd><p>Construct an array of 1h1p energies where elements are</p>
+<div class="math notranslate nohighlight">
+\[\begin{split}\\Delta_{ij} = \\epsilon_i - \\epsilon_j\end{split}\]</div>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>mo_energy</strong><span class="classifier">numpy.ndarray or tuple of numpy.ndarray</span></dt><dd><p>Molecular orbital energies. If a tuple, the first element
+is used for occupied orbitals and the second element is used
+for virtual orbitals.</p>
+</dd>
+<dt><strong>mo_occ</strong><span class="classifier">numpy.ndarray or tuple of numpy.ndarray</span></dt><dd><p>Molecular orbital occupancies. If a tuple, the first element
+is used for occupied orbitals and the second element is used
+for virtual orbitals.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>d</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>1h1p energies.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.util.einsum">
+<span class="sig-prename descclassname"><span class="pre">momentGW.util.</span></span><span class="sig-name descname"><span class="pre">einsum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">operands</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.einsum" title="Link to this definition">¶</a></dt>
+<dd><p>Evaluate an Einstein summation convention on the operands.</p>
+<p>Using the Einstein summation convention, many common
+multi-dimensional, linear algebraic array operations can be
+represented in a simple fashion. In <em>implicit</em> mode <cite>einsum</cite>
+computes these values.</p>
+<p>In <em>explicit</em> mode, <cite>einsum</cite> provides further flexibility to compute
+other array operations that might not be considered classical
+Einstein summation operations, by disabling, or forcing summation
+over specified subscript labels.</p>
+<p>See the <cite>numpy.einsum</cite> documentation for clarification.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>operands</strong><span class="classifier">list</span></dt><dd><p>Any valid input to <cite>numpy.einsum</cite>.</p>
+</dd>
+<dt><strong>out</strong><span class="classifier">numpy.ndarray, optional</span></dt><dd><p>If provided, the calculation is done into this array.</p>
+</dd>
+<dt><strong>contract</strong><span class="classifier">callable, optional</span></dt><dd><p>The function to use for contraction. Default value is
+<cite>_contract</cite>.</p>
+</dd>
+<dt><strong>optimize</strong><span class="classifier">bool, optional</span></dt><dd><p>If <cite>True</cite>, use the <cite>numpy.einsum_path</cite> to optimize the
+contraction. Default value is <cite>True</cite>.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>output</strong><span class="classifier">numpy.ndarray</span></dt><dd><p>The calculation based on the Einstein summation convention.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+<div class="admonition seealso">
+<p class="admonition-title">See also</p>
+<dl class="simple">
+<dt><code class="xref py py-obj docutils literal notranslate"><span class="pre">numpy.einsum</span></code></dt><dd><p>NumPy’s <cite>einsum</cite> function.</p>
+</dd>
+</dl>
+</div>
+</dd></dl>
+
+<dl class="py function">
+<dt class="sig sig-object py" id="momentGW.util.list_union">
+<span class="sig-prename descclassname"><span class="pre">momentGW.util.</span></span><span class="sig-name descname"><span class="pre">list_union</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#momentGW.util.list_union" title="Link to this definition">¶</a></dt>
+<dd><p>Find the union of a list of lists, with the elements sorted
+by their first occurrence.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><dl class="simple">
+<dt><strong>args</strong><span class="classifier">list of list</span></dt><dd><p>Lists to find the union of.</p>
+</dd>
+</dl>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><dl class="simple">
+<dt><strong>out</strong><span class="classifier">list</span></dt><dd><p>Union of the lists.</p>
+</dd>
+</dl>
+</dd>
+</dl>
+</dd></dl>
+
+</section>
+
+
+          </div>
+          
+        </div>
+      </div>
+      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
+        <div class="sphinxsidebarwrapper">
+<h1 class="logo"><a href="../index.html">momentGW</a></h1>
+
+
+
+
+
+
+
+
+<h3>Navigation</h3>
+
+<div class="relations">
+<h3>Related Topics</h3>
+<ul>
+  <li><a href="../index.html">Documentation overview</a><ul>
+  </ul></li>
+</ul>
+</div>
+<div id="searchbox" style="display: none" role="search">
+  <h3 id="searchlabel">Quick search</h3>
+    <div class="searchformwrapper">
+    <form class="search" action="../search.html" method="get">
+      <input type="text" name="q" aria-labelledby="searchlabel" autocomplete="off" autocorrect="off" autocapitalize="off" spellcheck="false"/>
+      <input type="submit" value="Go" />
+    </form>
+    </div>
+</div>
+<script>document.getElementById('searchbox').style.display = "block"</script>
+
+
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+
+
+
+
+
+        </div>
+      </div>
+      <div class="clearer"></div>
+    </div>
+    <div class="footer">
+      &#169;2024, Oliver J. Backhouse.
+      
+      |
+      Powered by <a href="https://www.sphinx-doc.org/">Sphinx 7.2.6</a>
+      &amp; <a href="https://alabaster.readthedocs.io">Alabaster 0.7.16</a>
+      
+      |
+      <a href="../_sources/api/momentGW.util.rst.txt"
+          rel="nofollow">Page source</a>
+    </div>
+
+    
+
+    
+  </body>
+</html>
\ No newline at end of file
diff --git a/genindex.html b/genindex.html
index 4790eeb0..44a3a444 100644
--- a/genindex.html
+++ b/genindex.html
@@ -59,40 +59,40 @@ <h1 id="index">Index</h1>
 <h2 id="A">A</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.base.Base.active">active (momentGW.base.Base property)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.Base.active">active (momentGW.base.Base property)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.logging.Table.add_column">add_column() (momentGW.logging.Table method)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.Table.add_column">add_column() (momentGW.logging.Table method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.logging.Table.add_row">add_row() (momentGW.logging.Table method)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.Table.add_row">add_row() (momentGW.logging.Table method)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.allow_single_kpt">allow_single_kpt() (in module momentGW.pbc.kpts)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.allow_single_kpt">allow_single_kpt() (in module momentGW.pbc.kpts)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.ao2mo">ao2mo() (momentGW.base.BaseGW method)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.ao2mo">ao2mo() (momentGW.base.BaseGW method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.bse.BSE.ao2mo">(momentGW.bse.BSE method)</a>
+        <li><a href="api/momentGW.bse.html#momentGW.bse.BSE.ao2mo">(momentGW.bse.BSE method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.gw.GW.ao2mo">(momentGW.gw.GW method)</a>
+        <li><a href="api/momentGW.gw.html#momentGW.gw.GW.ao2mo">(momentGW.gw.GW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.gw.KGW.ao2mo">(momentGW.pbc.gw.KGW method)</a>
+        <li><a href="api/momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.ao2mo">(momentGW.pbc.gw.KGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.ao2mo">(momentGW.pbc.uhf.gw.KUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.ao2mo">(momentGW.pbc.uhf.gw.KUGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.gw.UGW.ao2mo">(momentGW.uhf.gw.UGW method)</a>
+        <li><a href="api/momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.ao2mo">(momentGW.uhf.gw.UGW method)</a>
 </li>
       </ul></li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop.auxiliary_shift">auxiliary_shift() (momentGW.fock.BaseFockLoop method)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop.auxiliary_shift">auxiliary_shift() (momentGW.fock.BaseFockLoop method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.fock.FockLoop.auxiliary_shift">(momentGW.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.fock.html#momentGW.fock.FockLoop.auxiliary_shift">(momentGW.fock.FockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.fock.FockLoop.auxiliary_shift">(momentGW.pbc.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop.auxiliary_shift">(momentGW.pbc.fock.FockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop.auxiliary_shift">(momentGW.pbc.uhf.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop.auxiliary_shift">(momentGW.pbc.uhf.fock.FockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.fock.FockLoop.auxiliary_shift">(momentGW.uhf.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop.auxiliary_shift">(momentGW.uhf.fock.FockLoop method)</a>
 </li>
       </ul></li>
   </ul></td>
@@ -101,118 +101,118 @@ <h2 id="A">A</h2>
 <h2 id="B">B</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.base.Base">Base (class in momentGW.base)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.Base">Base (class in momentGW.base)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop">BaseFockLoop (class in momentGW.fock)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop">BaseFockLoop (class in momentGW.fock)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW">BaseGW (class in momentGW.base)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW">BaseGW (class in momentGW.base)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.ints.BaseIntegrals">BaseIntegrals (class in momentGW.ints)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.BaseIntegrals">BaseIntegrals (class in momentGW.ints)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.base.BaseKGW">BaseKGW (class in momentGW.pbc.base)</a>
+      <li><a href="api/momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW">BaseKGW (class in momentGW.pbc.base)</a>
 </li>
-      <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.base.BaseKUGW">BaseKUGW (class in momentGW.pbc.uhf.base)</a>
+      <li><a href="api/momentGW.pbc.uhf.base.html#momentGW.pbc.uhf.base.BaseKUGW">BaseKUGW (class in momentGW.pbc.uhf.base)</a>
 </li>
-      <li><a href="api/momentGW.uhf.html#momentGW.uhf.base.BaseUGW">BaseUGW (class in momentGW.uhf.base)</a>
+      <li><a href="api/momentGW.uhf.base.html#momentGW.uhf.base.BaseUGW">BaseUGW (class in momentGW.uhf.base)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.bse.BSE">BSE (class in momentGW.bse)</a>
+      <li><a href="api/momentGW.bse.html#momentGW.bse.BSE">BSE (class in momentGW.bse)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.util.build_1h1p_energies">build_1h1p_energies() (in module momentGW.util)</a>
+      <li><a href="api/momentGW.util.html#momentGW.util.build_1h1p_energies">build_1h1p_energies() (in module momentGW.util)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.bse.BSE.build_dd_moment_inv">build_dd_moment_inv() (momentGW.bse.BSE method)</a>
+      <li><a href="api/momentGW.bse.html#momentGW.bse.BSE.build_dd_moment_inv">build_dd_moment_inv() (momentGW.bse.BSE method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.tda.dTDA.build_dd_moment_inv">(momentGW.tda.dTDA method)</a>
+        <li><a href="api/momentGW.tda.html#momentGW.tda.dTDA.build_dd_moment_inv">(momentGW.tda.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.tda.dTDA.build_dd_moment_inv">(momentGW.uhf.tda.dTDA method)</a>
+        <li><a href="api/momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA.build_dd_moment_inv">(momentGW.uhf.tda.dTDA method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.rpa.dRPA.build_dd_moments">build_dd_moments() (momentGW.pbc.rpa.dRPA method)</a>
+      <li><a href="api/momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.build_dd_moments">build_dd_moments() (momentGW.pbc.rpa.dRPA method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.tda.dTDA.build_dd_moments">(momentGW.pbc.tda.dTDA method)</a>
+        <li><a href="api/momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA.build_dd_moments">(momentGW.pbc.tda.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.thc.dTDA.build_dd_moments">(momentGW.pbc.thc.dTDA method)</a>
+        <li><a href="api/momentGW.pbc.thc.html#momentGW.pbc.thc.dTDA.build_dd_moments">(momentGW.pbc.thc.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.tda.dTDA.build_dd_moments">(momentGW.pbc.uhf.tda.dTDA method)</a>
+        <li><a href="api/momentGW.pbc.uhf.tda.html#momentGW.pbc.uhf.tda.dTDA.build_dd_moments">(momentGW.pbc.uhf.tda.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.rpa.dRPA.build_dd_moments">(momentGW.rpa.dRPA method)</a>
+        <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA.build_dd_moments">(momentGW.rpa.dRPA method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.tda.dTDA.build_dd_moments">(momentGW.tda.dTDA method)</a>
+        <li><a href="api/momentGW.tda.html#momentGW.tda.dTDA.build_dd_moments">(momentGW.tda.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.thc.dTDA.build_dd_moments">(momentGW.thc.dTDA method)</a>
+        <li><a href="api/momentGW.thc.html#momentGW.thc.dTDA.build_dd_moments">(momentGW.thc.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.rpa.dRPA.build_dd_moments">(momentGW.uhf.rpa.dRPA method)</a>
+        <li><a href="api/momentGW.uhf.rpa.html#momentGW.uhf.rpa.dRPA.build_dd_moments">(momentGW.uhf.rpa.dRPA method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.tda.dTDA.build_dd_moments">(momentGW.uhf.tda.dTDA method)</a>
+        <li><a href="api/momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA.build_dd_moments">(momentGW.uhf.tda.dTDA method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.rpa.dRPA.build_dd_moments_exact">build_dd_moments_exact() (momentGW.rpa.dRPA method)</a>
+      <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA.build_dd_moments_exact">build_dd_moments_exact() (momentGW.rpa.dRPA method)</a>
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.rpa.dRPA.build_dd_moments_exact">(momentGW.uhf.rpa.dRPA method)</a>
+        <li><a href="api/momentGW.uhf.rpa.html#momentGW.uhf.rpa.dRPA.build_dd_moments_exact">(momentGW.uhf.rpa.dRPA method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.bse.BSE.build_dp_moments">build_dp_moments() (momentGW.bse.BSE method)</a>
+      <li><a href="api/momentGW.bse.html#momentGW.bse.BSE.build_dp_moments">build_dp_moments() (momentGW.bse.BSE method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.bse.cpBSE.build_dp_moments">(momentGW.bse.cpBSE method)</a>
+        <li><a href="api/momentGW.bse.html#momentGW.bse.cpBSE.build_dp_moments">(momentGW.bse.cpBSE method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.rpa.dRPA.build_dp_moments">(momentGW.rpa.dRPA method)</a>
+        <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA.build_dp_moments">(momentGW.rpa.dRPA method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.tda.dTDA.build_dp_moments">(momentGW.tda.dTDA method)</a>
+        <li><a href="api/momentGW.tda.html#momentGW.tda.dTDA.build_dp_moments">(momentGW.tda.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.tda.dTDA.build_dp_moments">(momentGW.uhf.tda.dTDA method)</a>
+        <li><a href="api/momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA.build_dp_moments">(momentGW.uhf.tda.dTDA method)</a>
 </li>
       </ul></li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.bse.BSE.build_matvec">build_matvec() (momentGW.bse.BSE method)</a>
+      <li><a href="api/momentGW.bse.html#momentGW.bse.BSE.build_matvec">build_matvec() (momentGW.bse.BSE method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.build_se_moments">build_se_moments() (momentGW.base.BaseGW method)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.build_se_moments">build_se_moments() (momentGW.base.BaseGW method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.gw.GW.build_se_moments">(momentGW.gw.GW method)</a>
+        <li><a href="api/momentGW.gw.html#momentGW.gw.GW.build_se_moments">(momentGW.gw.GW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.gw.KGW.build_se_moments">(momentGW.pbc.gw.KGW method)</a>
+        <li><a href="api/momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.build_se_moments">(momentGW.pbc.gw.KGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.tda.dTDA.build_se_moments">(momentGW.pbc.tda.dTDA method)</a>
+        <li><a href="api/momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA.build_se_moments">(momentGW.pbc.tda.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.thc.dTDA.build_se_moments">(momentGW.pbc.thc.dTDA method)</a>
+        <li><a href="api/momentGW.pbc.thc.html#momentGW.pbc.thc.dTDA.build_se_moments">(momentGW.pbc.thc.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.build_se_moments">(momentGW.pbc.uhf.gw.KUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.build_se_moments">(momentGW.pbc.uhf.gw.KUGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.tda.dTDA.build_se_moments">(momentGW.pbc.uhf.tda.dTDA method)</a>
+        <li><a href="api/momentGW.pbc.uhf.tda.html#momentGW.pbc.uhf.tda.dTDA.build_se_moments">(momentGW.pbc.uhf.tda.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.tda.dTDA.build_se_moments">(momentGW.tda.dTDA method)</a>
+        <li><a href="api/momentGW.tda.html#momentGW.tda.dTDA.build_se_moments">(momentGW.tda.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.thc.dTDA.build_se_moments">(momentGW.thc.dTDA method)</a>
+        <li><a href="api/momentGW.thc.html#momentGW.thc.dTDA.build_se_moments">(momentGW.thc.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.gw.UGW.build_se_moments">(momentGW.uhf.gw.UGW method)</a>
+        <li><a href="api/momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.build_se_moments">(momentGW.uhf.gw.UGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.tda.dTDA.build_se_moments">(momentGW.uhf.tda.dTDA method)</a>
+        <li><a href="api/momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA.build_se_moments">(momentGW.uhf.tda.dTDA method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.build_se_static">build_se_static() (momentGW.base.BaseGW method)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.build_se_static">build_se_static() (momentGW.base.BaseGW method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.gw.GW.build_se_static">(momentGW.gw.GW method)</a>
+        <li><a href="api/momentGW.gw.html#momentGW.gw.GW.build_se_static">(momentGW.gw.GW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.gw.KGW.build_se_static">(momentGW.pbc.gw.KGW method)</a>
+        <li><a href="api/momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.build_se_static">(momentGW.pbc.gw.KGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.build_se_static">(momentGW.pbc.uhf.gw.KUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.build_se_static">(momentGW.pbc.uhf.gw.KUGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.gw.UGW.build_se_static">(momentGW.uhf.gw.UGW method)</a>
+        <li><a href="api/momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.build_se_static">(momentGW.uhf.gw.UGW method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.qsgw.qsKGW.build_static_potential">build_static_potential() (momentGW.pbc.qsgw.qsKGW method)</a>
+      <li><a href="api/momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW.build_static_potential">build_static_potential() (momentGW.pbc.qsgw.qsKGW method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.qsgw.qsKUGW.build_static_potential">(momentGW.pbc.uhf.qsgw.qsKUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.qsgw.html#momentGW.pbc.uhf.qsgw.qsKUGW.build_static_potential">(momentGW.pbc.uhf.qsgw.qsKUGW method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.build_static_potential">(momentGW.qsgw.qsGW method)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.build_static_potential">(momentGW.qsgw.qsGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.qsgw.qsUGW.build_static_potential">(momentGW.uhf.qsgw.qsUGW method)</a>
+        <li><a href="api/momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW.build_static_potential">(momentGW.uhf.qsgw.qsUGW method)</a>
 </li>
       </ul></li>
   </ul></td>
@@ -221,103 +221,103 @@ <h2 id="B">B</h2>
 <h2 id="C">C</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.base.BaseKGW.cell">cell (momentGW.pbc.base.BaseKGW property)</a>
+      <li><a href="api/momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.cell">cell (momentGW.pbc.base.BaseKGW property)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.evgw.evGW.check_convergence">check_convergence() (momentGW.evgw.evGW method)</a>
+      <li><a href="api/momentGW.evgw.html#momentGW.evgw.evGW.check_convergence">check_convergence() (momentGW.evgw.evGW method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.fsgw.fsGW.check_convergence">(momentGW.fsgw.fsGW method)</a>
+        <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.fsGW.check_convergence">(momentGW.fsgw.fsGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.evgw.evKGW.check_convergence">(momentGW.pbc.evgw.evKGW method)</a>
+        <li><a href="api/momentGW.pbc.evgw.html#momentGW.pbc.evgw.evKGW.check_convergence">(momentGW.pbc.evgw.evKGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.fsgw.fsKGW.check_convergence">(momentGW.pbc.fsgw.fsKGW method)</a>
+        <li><a href="api/momentGW.pbc.fsgw.html#momentGW.pbc.fsgw.fsKGW.check_convergence">(momentGW.pbc.fsgw.fsKGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.qsgw.qsKGW.check_convergence">(momentGW.pbc.qsgw.qsKGW method)</a>
+        <li><a href="api/momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW.check_convergence">(momentGW.pbc.qsgw.qsKGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.scgw.scKGW.check_convergence">(momentGW.pbc.scgw.scKGW method)</a>
+        <li><a href="api/momentGW.pbc.scgw.html#momentGW.pbc.scgw.scKGW.check_convergence">(momentGW.pbc.scgw.scKGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.evgw.evKUGW.check_convergence">(momentGW.pbc.uhf.evgw.evKUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.evgw.html#momentGW.pbc.uhf.evgw.evKUGW.check_convergence">(momentGW.pbc.uhf.evgw.evKUGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.fsgw.fsKUGW.check_convergence">(momentGW.pbc.uhf.fsgw.fsKUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.fsgw.html#momentGW.pbc.uhf.fsgw.fsKUGW.check_convergence">(momentGW.pbc.uhf.fsgw.fsKUGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.qsgw.qsKUGW.check_convergence">(momentGW.pbc.uhf.qsgw.qsKUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.qsgw.html#momentGW.pbc.uhf.qsgw.qsKUGW.check_convergence">(momentGW.pbc.uhf.qsgw.qsKUGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.scgw.scKUGW.check_convergence">(momentGW.pbc.uhf.scgw.scKUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.scgw.html#momentGW.pbc.uhf.scgw.scKUGW.check_convergence">(momentGW.pbc.uhf.scgw.scKUGW method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.check_convergence">(momentGW.qsgw.qsGW method)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.check_convergence">(momentGW.qsgw.qsGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.evgw.evUGW.check_convergence">(momentGW.uhf.evgw.evUGW method)</a>
+        <li><a href="api/momentGW.uhf.evgw.html#momentGW.uhf.evgw.evUGW.check_convergence">(momentGW.uhf.evgw.evUGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.fsgw.fsUGW.check_convergence">(momentGW.uhf.fsgw.fsUGW method)</a>
+        <li><a href="api/momentGW.uhf.fsgw.html#momentGW.uhf.fsgw.fsUGW.check_convergence">(momentGW.uhf.fsgw.fsUGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.qsgw.qsUGW.check_convergence">(momentGW.uhf.qsgw.qsUGW method)</a>
+        <li><a href="api/momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW.check_convergence">(momentGW.uhf.qsgw.qsUGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.scgw.scUGW.check_convergence">(momentGW.uhf.scgw.scUGW method)</a>
+        <li><a href="api/momentGW.uhf.scgw.html#momentGW.uhf.scgw.scUGW.check_convergence">(momentGW.uhf.scgw.scUGW method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.fock.ChemicalPotentialError">ChemicalPotentialError</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.ChemicalPotentialError">ChemicalPotentialError</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.thc.Integrals.coll">coll (momentGW.thc.Integrals property)</a>
+      <li><a href="api/momentGW.thc.html#momentGW.thc.Integrals.coll">coll (momentGW.thc.Integrals property)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.compression">compression (momentGW.base.BaseGW attribute)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.compression">compression (momentGW.base.BaseGW attribute)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.base.BaseKGW.compression">(momentGW.pbc.base.BaseKGW attribute)</a>
+        <li><a href="api/momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.compression">(momentGW.pbc.base.BaseKGW attribute)</a>
 </li>
       </ul></li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.compression_tol">compression_tol (momentGW.base.BaseGW attribute)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.compression_tol">compression_tol (momentGW.base.BaseGW attribute)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints.conserve">conserve() (momentGW.pbc.kpts.KPoints method)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.conserve">conserve() (momentGW.pbc.kpts.KPoints method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.evgw.evGW.conv_logical">conv_logical() (momentGW.evgw.evGW method)</a>
+      <li><a href="api/momentGW.evgw.html#momentGW.evgw.evGW.conv_logical">conv_logical() (momentGW.evgw.evGW method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.fsgw.fsGW.conv_logical">(momentGW.fsgw.fsGW method)</a>
+        <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.fsGW.conv_logical">(momentGW.fsgw.fsGW method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.conv_logical">(momentGW.qsgw.qsGW method)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.conv_logical">(momentGW.qsgw.qsGW method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.evgw.evGW.conv_tol">conv_tol (momentGW.evgw.evGW attribute)</a>
+      <li><a href="api/momentGW.evgw.html#momentGW.evgw.evGW.conv_tol">conv_tol (momentGW.evgw.evGW attribute)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.fsgw.fsGW.conv_tol">(momentGW.fsgw.fsGW attribute)</a>
+        <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.fsGW.conv_tol">(momentGW.fsgw.fsGW attribute)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.conv_tol">(momentGW.qsgw.qsGW attribute)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.conv_tol">(momentGW.qsgw.qsGW attribute)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.evgw.evGW.conv_tol_moms">conv_tol_moms (momentGW.evgw.evGW attribute)</a>
+      <li><a href="api/momentGW.evgw.html#momentGW.evgw.evGW.conv_tol_moms">conv_tol_moms (momentGW.evgw.evGW attribute)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.fsgw.fsGW.conv_tol_moms">(momentGW.fsgw.fsGW attribute)</a>
+        <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.fsGW.conv_tol_moms">(momentGW.fsgw.fsGW attribute)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.conv_tol_moms">(momentGW.qsgw.qsGW attribute)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.conv_tol_moms">(momentGW.qsgw.qsGW attribute)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop.conv_tol_nelec">conv_tol_nelec (momentGW.fock.BaseFockLoop attribute)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop.conv_tol_nelec">conv_tol_nelec (momentGW.fock.BaseFockLoop attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.conv_tol_qp">conv_tol_qp (momentGW.qsgw.qsGW attribute)</a>
+      <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.conv_tol_qp">conv_tol_qp (momentGW.qsgw.qsGW attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop.conv_tol_rdm1">conv_tol_rdm1 (momentGW.fock.BaseFockLoop attribute)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop.conv_tol_rdm1">conv_tol_rdm1 (momentGW.fock.BaseFockLoop attribute)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.tda.dTDA.convolve">convolve() (momentGW.pbc.tda.dTDA method)</a>
+      <li><a href="api/momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA.convolve">convolve() (momentGW.pbc.tda.dTDA method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.tda.dTDA.convolve">(momentGW.pbc.uhf.tda.dTDA method)</a>
+        <li><a href="api/momentGW.pbc.uhf.tda.html#momentGW.pbc.uhf.tda.dTDA.convolve">(momentGW.pbc.uhf.tda.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.tda.dTDA.convolve">(momentGW.tda.dTDA method)</a>
+        <li><a href="api/momentGW.tda.html#momentGW.tda.dTDA.convolve">(momentGW.tda.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.tda.dTDA.convolve">(momentGW.uhf.tda.dTDA method)</a>
+        <li><a href="api/momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA.convolve">(momentGW.uhf.tda.dTDA method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.thc.dTDA.cou">cou (momentGW.thc.dTDA property)</a>
+      <li><a href="api/momentGW.thc.html#momentGW.thc.dTDA.cou">cou (momentGW.thc.dTDA property)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.thc.Integrals.cou">(momentGW.thc.Integrals property)</a>
+        <li><a href="api/momentGW.thc.html#momentGW.thc.Integrals.cou">(momentGW.thc.Integrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.bse.cpBSE">cpBSE (class in momentGW.bse)</a>
+      <li><a href="api/momentGW.bse.html#momentGW.bse.cpBSE">cpBSE (class in momentGW.bse)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -325,59 +325,59 @@ <h2 id="C">C</h2>
 <h2 id="D">D</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.evgw.evGW.damping">damping (momentGW.evgw.evGW attribute)</a>
+      <li><a href="api/momentGW.evgw.html#momentGW.evgw.evGW.damping">damping (momentGW.evgw.evGW attribute)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.fsgw.fsGW.damping">(momentGW.fsgw.fsGW attribute)</a>
+        <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.fsGW.damping">(momentGW.fsgw.fsGW attribute)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.damping">(momentGW.qsgw.qsGW attribute)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.damping">(momentGW.qsgw.qsGW attribute)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.diagonal_se">diagonal_se (momentGW.base.BaseGW attribute)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.diagonal_se">diagonal_se (momentGW.base.BaseGW attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.util.DIIS">DIIS (class in momentGW.util)</a>
+      <li><a href="api/momentGW.util.html#momentGW.util.DIIS">DIIS (class in momentGW.util)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.evgw.evGW.diis_space">diis_space (momentGW.evgw.evGW attribute)</a>
+      <li><a href="api/momentGW.evgw.html#momentGW.evgw.evGW.diis_space">diis_space (momentGW.evgw.evGW attribute)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.fsgw.fsGW.diis_space">(momentGW.fsgw.fsGW attribute)</a>
+        <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.fsGW.diis_space">(momentGW.fsgw.fsGW attribute)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.diis_space">(momentGW.qsgw.qsGW attribute)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.diis_space">(momentGW.qsgw.qsGW attribute)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.diis_space_qp">diis_space_qp (momentGW.qsgw.qsGW attribute)</a>
+      <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.diis_space_qp">diis_space_qp (momentGW.qsgw.qsGW attribute)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.rpa.dRPA">dRPA (class in momentGW.pbc.rpa)</a>
+      <li><a href="api/momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA">dRPA (class in momentGW.pbc.rpa)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.rpa.dRPA">(class in momentGW.rpa)</a>
+        <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA">(class in momentGW.rpa)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.rpa.dRPA">(class in momentGW.uhf.rpa)</a>
+        <li><a href="api/momentGW.uhf.rpa.html#momentGW.uhf.rpa.dRPA">(class in momentGW.uhf.rpa)</a>
 </li>
       </ul></li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.tda.dTDA">dTDA (class in momentGW.pbc.tda)</a>
+      <li><a href="api/momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA">dTDA (class in momentGW.pbc.tda)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.thc.dTDA">(class in momentGW.pbc.thc)</a>
+        <li><a href="api/momentGW.pbc.thc.html#momentGW.pbc.thc.dTDA">(class in momentGW.pbc.thc)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.tda.dTDA">(class in momentGW.pbc.uhf.tda)</a>
+        <li><a href="api/momentGW.pbc.uhf.tda.html#momentGW.pbc.uhf.tda.dTDA">(class in momentGW.pbc.uhf.tda)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.tda.dTDA">(class in momentGW.tda)</a>
+        <li><a href="api/momentGW.tda.html#momentGW.tda.dTDA">(class in momentGW.tda)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.thc.dTDA">(class in momentGW.thc)</a>
+        <li><a href="api/momentGW.thc.html#momentGW.thc.dTDA">(class in momentGW.thc)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.tda.dTDA">(class in momentGW.uhf.tda)</a>
+        <li><a href="api/momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA">(class in momentGW.uhf.tda)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.dtype">dtype (momentGW.ints.Integrals property)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.dtype">dtype (momentGW.ints.Integrals property)</a>
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.dtype">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.dtype">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.logging.dump_times">dump_times() (in module momentGW.logging)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.dump_times">dump_times() (in module momentGW.logging)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -385,75 +385,75 @@ <h2 id="D">D</h2>
 <h2 id="E">E</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.util.einsum">einsum() (in module momentGW.util)</a>
+      <li><a href="api/momentGW.util.html#momentGW.util.einsum">einsum() (in module momentGW.util)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.gw.GW.energy_gm">energy_gm() (momentGW.gw.GW method)</a>
+      <li><a href="api/momentGW.gw.html#momentGW.gw.GW.energy_gm">energy_gm() (momentGW.gw.GW method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.gw.KGW.energy_gm">(momentGW.pbc.gw.KGW method)</a>
+        <li><a href="api/momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.energy_gm">(momentGW.pbc.gw.KGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.energy_gm">(momentGW.pbc.uhf.gw.KUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.energy_gm">(momentGW.pbc.uhf.gw.KUGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.gw.UGW.energy_gm">(momentGW.uhf.gw.UGW method)</a>
+        <li><a href="api/momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.energy_gm">(momentGW.uhf.gw.UGW method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.gw.GW.energy_hf">energy_hf() (momentGW.gw.GW method)</a>
+      <li><a href="api/momentGW.gw.html#momentGW.gw.GW.energy_hf">energy_hf() (momentGW.gw.GW method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.gw.KGW.energy_hf">(momentGW.pbc.gw.KGW method)</a>
+        <li><a href="api/momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.energy_hf">(momentGW.pbc.gw.KGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.energy_hf">(momentGW.pbc.uhf.gw.KUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.energy_hf">(momentGW.pbc.uhf.gw.KUGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.gw.UGW.energy_hf">(momentGW.uhf.gw.UGW method)</a>
+        <li><a href="api/momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.energy_hf">(momentGW.uhf.gw.UGW method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.gw.GW.energy_nuc">energy_nuc() (momentGW.gw.GW method)</a>
+      <li><a href="api/momentGW.gw.html#momentGW.gw.GW.energy_nuc">energy_nuc() (momentGW.gw.GW method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.rpa.dRPA.estimate_error_clencur">estimate_error_clencur() (momentGW.rpa.dRPA method)</a>
+      <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA.estimate_error_clencur">estimate_error_clencur() (momentGW.rpa.dRPA method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.bse.cpBSE.eta">eta (momentGW.bse.cpBSE attribute)</a>
+      <li><a href="api/momentGW.bse.html#momentGW.bse.cpBSE.eta">eta (momentGW.bse.cpBSE attribute)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.eta">(momentGW.qsgw.qsGW attribute)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.eta">(momentGW.qsgw.qsGW attribute)</a>
 </li>
       </ul></li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.rpa.dRPA.eval_diag_main_integral">eval_diag_main_integral() (momentGW.pbc.rpa.dRPA method)</a>
+      <li><a href="api/momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.eval_diag_main_integral">eval_diag_main_integral() (momentGW.pbc.rpa.dRPA method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.rpa.dRPA.eval_diag_main_integral">(momentGW.rpa.dRPA method)</a>
+        <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA.eval_diag_main_integral">(momentGW.rpa.dRPA method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.rpa.dRPA.eval_diag_offset_integral">eval_diag_offset_integral() (momentGW.pbc.rpa.dRPA method)</a>
+      <li><a href="api/momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.eval_diag_offset_integral">eval_diag_offset_integral() (momentGW.pbc.rpa.dRPA method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.rpa.dRPA.eval_diag_offset_integral">(momentGW.rpa.dRPA method)</a>
+        <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA.eval_diag_offset_integral">(momentGW.rpa.dRPA method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.rpa.dRPA.eval_main_integral">eval_main_integral() (momentGW.pbc.rpa.dRPA method)</a>
+      <li><a href="api/momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.eval_main_integral">eval_main_integral() (momentGW.pbc.rpa.dRPA method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.rpa.dRPA.eval_main_integral">(momentGW.rpa.dRPA method)</a>
+        <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA.eval_main_integral">(momentGW.rpa.dRPA method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.rpa.dRPA.eval_offset_integral">eval_offset_integral() (momentGW.pbc.rpa.dRPA method)</a>
+      <li><a href="api/momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.eval_offset_integral">eval_offset_integral() (momentGW.pbc.rpa.dRPA method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.rpa.dRPA.eval_offset_integral">(momentGW.rpa.dRPA method)</a>
+        <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA.eval_offset_integral">(momentGW.rpa.dRPA method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.evgw.evGW">evGW (class in momentGW.evgw)</a>
+      <li><a href="api/momentGW.evgw.html#momentGW.evgw.evGW">evGW (class in momentGW.evgw)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.evgw.evKGW">evKGW (class in momentGW.pbc.evgw)</a>
+      <li><a href="api/momentGW.pbc.evgw.html#momentGW.pbc.evgw.evKGW">evKGW (class in momentGW.pbc.evgw)</a>
 </li>
-      <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.evgw.evKUGW">evKUGW (class in momentGW.pbc.uhf.evgw)</a>
+      <li><a href="api/momentGW.pbc.uhf.evgw.html#momentGW.pbc.uhf.evgw.evKUGW">evKUGW (class in momentGW.pbc.uhf.evgw)</a>
 </li>
-      <li><a href="api/momentGW.uhf.html#momentGW.uhf.evgw.evUGW">evUGW (class in momentGW.uhf.evgw)</a>
+      <li><a href="api/momentGW.uhf.evgw.html#momentGW.uhf.evgw.evUGW">evUGW (class in momentGW.uhf.evgw)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.bse.BSE.excitation">excitation (momentGW.bse.BSE attribute)</a>
+      <li><a href="api/momentGW.bse.html#momentGW.bse.BSE.excitation">excitation (momentGW.bse.BSE attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.util.DIIS.extrapolate">extrapolate() (momentGW.util.DIIS method)</a>
+      <li><a href="api/momentGW.util.html#momentGW.util.DIIS.extrapolate">extrapolate() (momentGW.util.DIIS method)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -461,41 +461,41 @@ <h2 id="E">E</h2>
 <h2 id="F">F</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.base.BaseKGW.fc">fc (momentGW.pbc.base.BaseKGW attribute)</a>
+      <li><a href="api/momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.fc">fc (momentGW.pbc.base.BaseKGW attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop.fock_diis_min_space">fock_diis_min_space (momentGW.fock.BaseFockLoop attribute)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop.fock_diis_min_space">fock_diis_min_space (momentGW.fock.BaseFockLoop attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop.fock_diis_space">fock_diis_space (momentGW.fock.BaseFockLoop attribute)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop.fock_diis_space">fock_diis_space (momentGW.fock.BaseFockLoop attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.fock_loop">fock_loop (momentGW.base.BaseGW attribute)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.fock_loop">fock_loop (momentGW.base.BaseGW attribute)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.fsgw.fsGW.fock_loop">(momentGW.fsgw.fsGW attribute)</a>
+        <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.fsGW.fock_loop">(momentGW.fsgw.fsGW attribute)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.fock_opts">fock_opts (momentGW.base.BaseGW attribute)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.fock_opts">fock_opts (momentGW.base.BaseGW attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.fock.FockLoop">FockLoop (class in momentGW.fock)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.FockLoop">FockLoop (class in momentGW.fock)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.fock.FockLoop">(class in momentGW.pbc.fock)</a>
+        <li><a href="api/momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop">(class in momentGW.pbc.fock)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop">(class in momentGW.pbc.uhf.fock)</a>
+        <li><a href="api/momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop">(class in momentGW.pbc.uhf.fock)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.fock.FockLoop">(class in momentGW.uhf.fock)</a>
+        <li><a href="api/momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop">(class in momentGW.uhf.fock)</a>
 </li>
       </ul></li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.util.Timer.format_time">format_time() (momentGW.util.Timer static method)</a>
+      <li><a href="api/momentGW.util.html#momentGW.util.Timer.format_time">format_time() (momentGW.util.Timer static method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.fsgw.fsGW">fsGW (class in momentGW.fsgw)</a>
+      <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.fsGW">fsGW (class in momentGW.fsgw)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.fsgw.fsKGW">fsKGW (class in momentGW.pbc.fsgw)</a>
+      <li><a href="api/momentGW.pbc.fsgw.html#momentGW.pbc.fsgw.fsKGW">fsKGW (class in momentGW.pbc.fsgw)</a>
 </li>
-      <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.fsgw.fsKUGW">fsKUGW (class in momentGW.pbc.uhf.fsgw)</a>
+      <li><a href="api/momentGW.pbc.uhf.fsgw.html#momentGW.pbc.uhf.fsgw.fsKUGW">fsKUGW (class in momentGW.pbc.uhf.fsgw)</a>
 </li>
-      <li><a href="api/momentGW.uhf.html#momentGW.uhf.fsgw.fsUGW">fsUGW (class in momentGW.uhf.fsgw)</a>
+      <li><a href="api/momentGW.uhf.fsgw.html#momentGW.uhf.fsgw.fsUGW">fsUGW (class in momentGW.uhf.fsgw)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -503,107 +503,107 @@ <h2 id="F">F</h2>
 <h2 id="G">G</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.evgw.evGW.g0">g0 (momentGW.evgw.evGW attribute)</a>
+      <li><a href="api/momentGW.evgw.html#momentGW.evgw.evGW.g0">g0 (momentGW.evgw.evGW attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.energy.galitskii_migdal">galitskii_migdal() (in module momentGW.energy)</a>
+      <li><a href="api/momentGW.energy.html#momentGW.energy.galitskii_migdal">galitskii_migdal() (in module momentGW.energy)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.energy.galitskii_migdal_g0">galitskii_migdal_g0() (in module momentGW.energy)</a>
+      <li><a href="api/momentGW.energy.html#momentGW.energy.galitskii_migdal_g0">galitskii_migdal_g0() (in module momentGW.energy)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.rpa.dRPA.gen_clencur_quad_inf">gen_clencur_quad_inf() (momentGW.rpa.dRPA method)</a>
+      <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA.gen_clencur_quad_inf">gen_clencur_quad_inf() (momentGW.rpa.dRPA method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.rpa.dRPA.gen_gausslag_quad_semiinf">gen_gausslag_quad_semiinf() (momentGW.rpa.dRPA method)</a>
+      <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA.gen_gausslag_quad_semiinf">gen_gausslag_quad_semiinf() (momentGW.rpa.dRPA method)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints.get_abs_kpts">get_abs_kpts() (momentGW.pbc.kpts.KPoints method)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.get_abs_kpts">get_abs_kpts() (momentGW.pbc.kpts.KPoints method)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_cderi_from_thc">get_cderi_from_thc() (momentGW.pbc.ints.KIntegrals method)</a>
+      <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_cderi_from_thc">get_cderi_from_thc() (momentGW.pbc.ints.KIntegrals method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.get_compression_metric">get_compression_metric() (momentGW.ints.Integrals method)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.get_compression_metric">get_compression_metric() (momentGW.ints.Integrals method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_compression_metric">(momentGW.pbc.ints.KIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_compression_metric">(momentGW.pbc.ints.KIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals.get_compression_metric">(momentGW.pbc.uhf.ints.KUIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals.get_compression_metric">(momentGW.pbc.uhf.ints.KUIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.thc.Integrals.get_compression_metric">(momentGW.thc.Integrals method)</a>
+        <li><a href="api/momentGW.thc.html#momentGW.thc.Integrals.get_compression_metric">(momentGW.thc.Integrals method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.get_compression_metric">(momentGW.uhf.ints.UIntegrals method)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.get_compression_metric">(momentGW.uhf.ints.UIntegrals method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_ewald">get_ewald() (momentGW.pbc.ints.KIntegrals method)</a>
+      <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_ewald">get_ewald() (momentGW.pbc.ints.KIntegrals method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop.get_fock">get_fock() (momentGW.fock.BaseFockLoop method)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop.get_fock">get_fock() (momentGW.fock.BaseFockLoop method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.ints.Integrals.get_fock">(momentGW.ints.Integrals method)</a>
+        <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.get_fock">(momentGW.ints.Integrals method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_fock">(momentGW.pbc.ints.KIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_fock">(momentGW.pbc.ints.KIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals.get_fock">(momentGW.pbc.uhf.ints.KUIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals.get_fock">(momentGW.pbc.uhf.ints.KUIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.get_fock">(momentGW.uhf.ints.UIntegrals method)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.get_fock">(momentGW.uhf.ints.UIntegrals method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.get_j">get_j() (momentGW.ints.Integrals method)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.get_j">get_j() (momentGW.ints.Integrals method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_j">(momentGW.pbc.ints.KIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_j">(momentGW.pbc.ints.KIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.thc.KIntegrals.get_j">(momentGW.pbc.thc.KIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals.get_j">(momentGW.pbc.thc.KIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals.get_j">(momentGW.pbc.uhf.ints.KUIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals.get_j">(momentGW.pbc.uhf.ints.KUIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.thc.Integrals.get_j">(momentGW.thc.Integrals method)</a>
+        <li><a href="api/momentGW.thc.html#momentGW.thc.Integrals.get_j">(momentGW.thc.Integrals method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.get_j">(momentGW.uhf.ints.UIntegrals method)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.get_j">(momentGW.uhf.ints.UIntegrals method)</a>
 </li>
       </ul></li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.get_jk">get_jk() (momentGW.ints.Integrals method)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.get_jk">get_jk() (momentGW.ints.Integrals method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_jk">(momentGW.pbc.ints.KIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_jk">(momentGW.pbc.ints.KIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals.get_jk">(momentGW.pbc.uhf.ints.KUIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals.get_jk">(momentGW.pbc.uhf.ints.KUIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.get_jk">(momentGW.uhf.ints.UIntegrals method)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.get_jk">(momentGW.uhf.ints.UIntegrals method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.get_k">get_k() (momentGW.ints.Integrals method)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.get_k">get_k() (momentGW.ints.Integrals method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_k">(momentGW.pbc.ints.KIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_k">(momentGW.pbc.ints.KIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.thc.KIntegrals.get_k">(momentGW.pbc.thc.KIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals.get_k">(momentGW.pbc.thc.KIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals.get_k">(momentGW.pbc.uhf.ints.KUIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals.get_k">(momentGW.pbc.uhf.ints.KUIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.thc.Integrals.get_k">(momentGW.thc.Integrals method)</a>
+        <li><a href="api/momentGW.thc.html#momentGW.thc.Integrals.get_k">(momentGW.thc.Integrals method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.get_k">(momentGW.uhf.ints.UIntegrals method)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.get_k">(momentGW.uhf.ints.UIntegrals method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.base.BaseKGW.get_nmo">get_nmo() (momentGW.pbc.base.BaseKGW method)</a>
+      <li><a href="api/momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.get_nmo">get_nmo() (momentGW.pbc.base.BaseKGW method)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.base.BaseKGW.get_nocc">get_nocc() (momentGW.pbc.base.BaseKGW method)</a>
+      <li><a href="api/momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.get_nocc">get_nocc() (momentGW.pbc.base.BaseKGW method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.rpa.dRPA.get_optimal_quad">get_optimal_quad() (momentGW.rpa.dRPA method)</a>
+      <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA.get_optimal_quad">get_optimal_quad() (momentGW.rpa.dRPA method)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints.get_scaled_kpts">get_scaled_kpts() (momentGW.pbc.kpts.KPoints method)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.get_scaled_kpts">get_scaled_kpts() (momentGW.pbc.kpts.KPoints method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.get_veff">get_veff() (momentGW.ints.Integrals method)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.get_veff">get_veff() (momentGW.ints.Integrals method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.get_veff">(momentGW.pbc.ints.KIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.get_veff">(momentGW.pbc.ints.KIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals.get_veff">(momentGW.pbc.uhf.ints.KUIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals.get_veff">(momentGW.pbc.uhf.ints.KUIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.get_veff">(momentGW.uhf.ints.UIntegrals method)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.get_veff">(momentGW.uhf.ints.UIntegrals method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.bse.cpBSE.grid">grid (momentGW.bse.cpBSE attribute)</a>
+      <li><a href="api/momentGW.bse.html#momentGW.bse.cpBSE.grid">grid (momentGW.bse.cpBSE attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.gw.GW">GW (class in momentGW.gw)</a>
+      <li><a href="api/momentGW.gw.html#momentGW.gw.GW">GW (class in momentGW.gw)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -611,19 +611,19 @@ <h2 id="G">G</h2>
 <h2 id="H">H</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop.h1e">h1e (momentGW.fock.BaseFockLoop property)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop.h1e">h1e (momentGW.fock.BaseFockLoop property)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.energy.hartree_fock">hartree_fock() (in module momentGW.energy)</a>
+      <li><a href="api/momentGW.energy.html#momentGW.energy.hartree_fock">hartree_fock() (in module momentGW.energy)</a>
 </li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.has_fock_loop">has_fock_loop (momentGW.base.BaseGW property)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.has_fock_loop">has_fock_loop (momentGW.base.BaseGW property)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.has_fock_loop">(momentGW.qsgw.qsGW property)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.has_fock_loop">(momentGW.qsgw.qsGW property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints.hash_kpts">hash_kpts() (momentGW.pbc.kpts.KPoints method)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.hash_kpts">hash_kpts() (momentGW.pbc.kpts.KPoints method)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -631,57 +631,57 @@ <h2 id="H">H</h2>
 <h2 id="I">I</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.thc.KIntegrals.import_thc_components">import_thc_components() (momentGW.pbc.thc.KIntegrals method)</a>
+      <li><a href="api/momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals.import_thc_components">import_thc_components() (momentGW.pbc.thc.KIntegrals method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.thc.Integrals.import_thc_components">(momentGW.thc.Integrals method)</a>
+        <li><a href="api/momentGW.thc.html#momentGW.thc.Integrals.import_thc_components">(momentGW.thc.Integrals method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints.index">index() (momentGW.pbc.kpts.KPoints method)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.index">index() (momentGW.pbc.kpts.KPoints method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.gw.GW.init_gf">init_gf() (momentGW.gw.GW method)</a>
+      <li><a href="api/momentGW.gw.html#momentGW.gw.GW.init_gf">init_gf() (momentGW.gw.GW method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.gw.KGW.init_gf">(momentGW.pbc.gw.KGW method)</a>
+        <li><a href="api/momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.init_gf">(momentGW.pbc.gw.KGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.init_gf">(momentGW.pbc.uhf.gw.KUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.init_gf">(momentGW.pbc.uhf.gw.KUGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.gw.UGW.init_gf">(momentGW.uhf.gw.UGW method)</a>
+        <li><a href="api/momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.init_gf">(momentGW.uhf.gw.UGW method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.logging.init_logging">init_logging() (in module momentGW.logging)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.init_logging">init_logging() (in module momentGW.logging)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals">Integrals (class in momentGW.ints)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals">Integrals (class in momentGW.ints)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.thc.Integrals">(class in momentGW.thc)</a>
+        <li><a href="api/momentGW.thc.html#momentGW.thc.Integrals">(class in momentGW.thc)</a>
 </li>
       </ul></li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.rpa.dRPA.integrate">integrate() (momentGW.pbc.rpa.dRPA method)</a>
+      <li><a href="api/momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.integrate">integrate() (momentGW.pbc.rpa.dRPA method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.rpa.dRPA.integrate">(momentGW.rpa.dRPA method)</a>
+        <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA.integrate">(momentGW.rpa.dRPA method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.rpa.dRPA.integrate">(momentGW.uhf.rpa.dRPA method)</a>
+        <li><a href="api/momentGW.uhf.rpa.html#momentGW.uhf.rpa.dRPA.integrate">(momentGW.uhf.rpa.dRPA method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.gw.KGW.interpolate">interpolate() (momentGW.pbc.gw.KGW method)</a>
+      <li><a href="api/momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.interpolate">interpolate() (momentGW.pbc.gw.KGW method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints.interpolate">(momentGW.pbc.kpts.KPoints method)</a>
+        <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.interpolate">(momentGW.pbc.kpts.KPoints method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.interpolate">(momentGW.pbc.uhf.gw.KUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.interpolate">(momentGW.pbc.uhf.gw.KUGW method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.is_bare">is_bare (momentGW.ints.Integrals property)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.is_bare">is_bare (momentGW.ints.Integrals property)</a>
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.is_bare">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.is_bare">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints.is_zero">is_zero() (momentGW.pbc.kpts.KPoints method)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.is_zero">is_zero() (momentGW.pbc.kpts.KPoints method)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -689,75 +689,75 @@ <h2 id="I">I</h2>
 <h2 id="K">K</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.bse.kernel">kernel() (in module momentGW.bse)</a>
+      <li><a href="api/momentGW.bse.html#momentGW.bse.kernel">kernel() (in module momentGW.bse)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.evgw.kernel">(in module momentGW.evgw)</a>
+        <li><a href="api/momentGW.evgw.html#momentGW.evgw.kernel">(in module momentGW.evgw)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.fsgw.kernel">(in module momentGW.fsgw)</a>
+        <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.kernel">(in module momentGW.fsgw)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.gw.kernel">(in module momentGW.gw)</a>
+        <li><a href="api/momentGW.gw.html#momentGW.gw.kernel">(in module momentGW.gw)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.qsgw.kernel">(in module momentGW.qsgw)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.kernel">(in module momentGW.qsgw)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.scgw.kernel">(in module momentGW.scgw)</a>
+        <li><a href="api/momentGW.scgw.html#momentGW.scgw.kernel">(in module momentGW.scgw)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.base.Base.kernel">(momentGW.base.Base method)</a>
+        <li><a href="api/momentGW.base.html#momentGW.base.Base.kernel">(momentGW.base.Base method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.base.BaseGW.kernel">(momentGW.base.BaseGW method)</a>
+        <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.kernel">(momentGW.base.BaseGW method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.bse.BSE.kernel">(momentGW.bse.BSE method)</a>
+        <li><a href="api/momentGW.bse.html#momentGW.bse.BSE.kernel">(momentGW.bse.BSE method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.fock.FockLoop.kernel">(momentGW.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.fock.html#momentGW.fock.FockLoop.kernel">(momentGW.fock.FockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.gw.GW.kernel">(momentGW.gw.GW method)</a>
+        <li><a href="api/momentGW.gw.html#momentGW.gw.GW.kernel">(momentGW.gw.GW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.fock.FockLoop.kernel">(momentGW.pbc.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop.kernel">(momentGW.pbc.fock.FockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.gw.KGW.kernel">(momentGW.pbc.gw.KGW method)</a>
+        <li><a href="api/momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.kernel">(momentGW.pbc.gw.KGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.tda.dTDA.kernel">(momentGW.pbc.tda.dTDA method)</a>
+        <li><a href="api/momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA.kernel">(momentGW.pbc.tda.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop.kernel">(momentGW.pbc.uhf.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop.kernel">(momentGW.pbc.uhf.fock.FockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.kernel">(momentGW.pbc.uhf.gw.KUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.kernel">(momentGW.pbc.uhf.gw.KUGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.tda.dTDA.kernel">(momentGW.pbc.uhf.tda.dTDA method)</a>
+        <li><a href="api/momentGW.pbc.uhf.tda.html#momentGW.pbc.uhf.tda.dTDA.kernel">(momentGW.pbc.uhf.tda.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.tda.dTDA.kernel">(momentGW.tda.dTDA method)</a>
+        <li><a href="api/momentGW.tda.html#momentGW.tda.dTDA.kernel">(momentGW.tda.dTDA method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.fock.FockLoop.kernel">(momentGW.uhf.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop.kernel">(momentGW.uhf.fock.FockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.gw.UGW.kernel">(momentGW.uhf.gw.UGW method)</a>
+        <li><a href="api/momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.kernel">(momentGW.uhf.gw.UGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.tda.dTDA.kernel">(momentGW.uhf.tda.dTDA method)</a>
+        <li><a href="api/momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA.kernel">(momentGW.uhf.tda.dTDA method)</a>
 </li>
       </ul></li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.gw.KGW">KGW (class in momentGW.pbc.gw)</a>
+      <li><a href="api/momentGW.pbc.gw.html#momentGW.pbc.gw.KGW">KGW (class in momentGW.pbc.gw)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals">KIntegrals (class in momentGW.pbc.ints)</a>
+      <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals">KIntegrals (class in momentGW.pbc.ints)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.thc.KIntegrals">(class in momentGW.pbc.thc)</a>
+        <li><a href="api/momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals">(class in momentGW.pbc.thc)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints.kmesh">kmesh (momentGW.pbc.kpts.KPoints property)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.kmesh">kmesh (momentGW.pbc.kpts.KPoints property)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints">KPoints (class in momentGW.pbc.kpts)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints">KPoints (class in momentGW.pbc.kpts)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.base.BaseKGW.kpts">kpts (momentGW.pbc.base.BaseKGW property)</a>
+      <li><a href="api/momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.kpts">kpts (momentGW.pbc.base.BaseKGW property)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.fock.FockLoop.kpts">(momentGW.pbc.fock.FockLoop property)</a>
+        <li><a href="api/momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop.kpts">(momentGW.pbc.fock.FockLoop property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.tda.dTDA.kpts">(momentGW.pbc.tda.dTDA property)</a>
+        <li><a href="api/momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA.kpts">(momentGW.pbc.tda.dTDA property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW">KUGW (class in momentGW.pbc.uhf.gw)</a>
+      <li><a href="api/momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW">KUGW (class in momentGW.pbc.uhf.gw)</a>
 </li>
-      <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals">KUIntegrals (class in momentGW.pbc.uhf.ints)</a>
+      <li><a href="api/momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals">KUIntegrals (class in momentGW.pbc.uhf.ints)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -765,51 +765,51 @@ <h2 id="K">K</h2>
 <h2 id="L">L</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.thc.dTDA.La">La (momentGW.thc.dTDA property)</a>
+      <li><a href="api/momentGW.thc.html#momentGW.thc.dTDA.La">La (momentGW.thc.dTDA property)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.thc.Integrals.La">(momentGW.thc.Integrals property)</a>
+        <li><a href="api/momentGW.thc.html#momentGW.thc.Integrals.La">(momentGW.thc.Integrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.Lai">Lai (momentGW.pbc.ints.KIntegrals property)</a>
+      <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.Lai">Lai (momentGW.pbc.ints.KIntegrals property)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.util.Timer.lap">lap() (momentGW.util.Timer method)</a>
+      <li><a href="api/momentGW.util.html#momentGW.util.Timer.lap">lap() (momentGW.util.Timer method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.thc.dTDA.Li">Li (momentGW.thc.dTDA property)</a>
+      <li><a href="api/momentGW.thc.html#momentGW.thc.dTDA.Li">Li (momentGW.thc.dTDA property)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.thc.Integrals.Li">(momentGW.thc.Integrals property)</a>
+        <li><a href="api/momentGW.thc.html#momentGW.thc.Integrals.Li">(momentGW.thc.Integrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.Lia">Lia (momentGW.ints.Integrals property)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.Lia">Lia (momentGW.ints.Integrals property)</a>
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.Lia">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.Lia">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.util.list_union">list_union() (in module momentGW.util)</a>
+      <li><a href="api/momentGW.util.html#momentGW.util.list_union">list_union() (in module momentGW.util)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints.loop">loop() (momentGW.pbc.kpts.KPoints method)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.loop">loop() (momentGW.pbc.kpts.KPoints method)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints.loop_size">loop_size() (momentGW.pbc.kpts.KPoints method)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.loop_size">loop_size() (momentGW.pbc.kpts.KPoints method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.thc.Integrals.Lp">Lp (momentGW.thc.Integrals property)</a>
+      <li><a href="api/momentGW.thc.html#momentGW.thc.Integrals.Lp">Lp (momentGW.thc.Integrals property)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.Lpq">Lpq (momentGW.ints.Integrals property)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.Lpq">Lpq (momentGW.ints.Integrals property)</a>
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.Lpq">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.Lpq">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.Lpx">Lpx (momentGW.ints.Integrals property)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.Lpx">Lpx (momentGW.ints.Integrals property)</a>
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.Lpx">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.Lpx">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.thc.Integrals.Lx">Lx (momentGW.thc.Integrals property)</a>
+      <li><a href="api/momentGW.thc.html#momentGW.thc.Integrals.Lx">Lx (momentGW.thc.Integrals property)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -817,75 +817,75 @@ <h2 id="L">L</h2>
 <h2 id="M">M</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.madelung">madelung (momentGW.pbc.ints.KIntegrals property)</a>
+      <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.madelung">madelung (momentGW.pbc.ints.KIntegrals property)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop.make_rdm1">make_rdm1() (momentGW.fock.BaseFockLoop method)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop.make_rdm1">make_rdm1() (momentGW.fock.BaseFockLoop method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.gw.GW.make_rdm1">(momentGW.gw.GW method)</a>
+        <li><a href="api/momentGW.gw.html#momentGW.gw.GW.make_rdm1">(momentGW.gw.GW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.gw.KGW.make_rdm1">(momentGW.pbc.gw.KGW method)</a>
+        <li><a href="api/momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.make_rdm1">(momentGW.pbc.gw.KGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.make_rdm1">(momentGW.pbc.uhf.gw.KUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.make_rdm1">(momentGW.pbc.uhf.gw.KUGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.gw.UGW.make_rdm1">(momentGW.uhf.gw.UGW method)</a>
+        <li><a href="api/momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.make_rdm1">(momentGW.uhf.gw.UGW method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.evgw.evGW.max_cycle">max_cycle (momentGW.evgw.evGW attribute)</a>
+      <li><a href="api/momentGW.evgw.html#momentGW.evgw.evGW.max_cycle">max_cycle (momentGW.evgw.evGW attribute)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.fsgw.fsGW.max_cycle">(momentGW.fsgw.fsGW attribute)</a>
+        <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.fsGW.max_cycle">(momentGW.fsgw.fsGW attribute)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.max_cycle">(momentGW.qsgw.qsGW attribute)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.max_cycle">(momentGW.qsgw.qsGW attribute)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop.max_cycle_inner">max_cycle_inner (momentGW.fock.BaseFockLoop attribute)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop.max_cycle_inner">max_cycle_inner (momentGW.fock.BaseFockLoop attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop.max_cycle_outer">max_cycle_outer (momentGW.fock.BaseFockLoop attribute)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop.max_cycle_outer">max_cycle_outer (momentGW.fock.BaseFockLoop attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.max_cycle_qp">max_cycle_qp (momentGW.qsgw.qsGW attribute)</a>
+      <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.max_cycle_qp">max_cycle_qp (momentGW.qsgw.qsGW attribute)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints.member">member() (momentGW.pbc.kpts.KPoints method)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.member">member() (momentGW.pbc.kpts.KPoints method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.fock.minimize_chempot">minimize_chempot() (in module momentGW.fock)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.minimize_chempot">minimize_chempot() (in module momentGW.fock)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.fock.minimize_chempot">(in module momentGW.pbc.fock)</a>
+        <li><a href="api/momentGW.pbc.fock.html#momentGW.pbc.fock.minimize_chempot">(in module momentGW.pbc.fock)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.base.Base.mo_coeff">mo_coeff (momentGW.base.Base property)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.Base.mo_coeff">mo_coeff (momentGW.base.Base property)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop.mo_coeff">(momentGW.fock.BaseFockLoop property)</a>
+        <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop.mo_coeff">(momentGW.fock.BaseFockLoop property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.mo_coeff_g">mo_coeff_g (momentGW.ints.Integrals property)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.mo_coeff_g">mo_coeff_g (momentGW.ints.Integrals property)</a>
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.mo_coeff_g">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.mo_coeff_g">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.mo_coeff_w">mo_coeff_w (momentGW.ints.Integrals property)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.mo_coeff_w">mo_coeff_w (momentGW.ints.Integrals property)</a>
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.mo_coeff_w">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.mo_coeff_w">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.base.Base.mo_coeff_with_frozen">mo_coeff_with_frozen (momentGW.base.Base property)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.Base.mo_coeff_with_frozen">mo_coeff_with_frozen (momentGW.base.Base property)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.base.Base.mo_energy">mo_energy (momentGW.base.Base property)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.Base.mo_energy">mo_energy (momentGW.base.Base property)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.base.Base.mo_energy_with_frozen">mo_energy_with_frozen (momentGW.base.Base property)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.Base.mo_energy_with_frozen">mo_energy_with_frozen (momentGW.base.Base property)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.base.Base.mo_occ">mo_occ (momentGW.base.Base property)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.Base.mo_occ">mo_occ (momentGW.base.Base property)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.mo_occ_w">mo_occ_w (momentGW.ints.Integrals property)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.mo_occ_w">mo_occ_w (momentGW.ints.Integrals property)</a>
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.mo_occ_w">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.mo_occ_w">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.base.Base.mo_occ_with_frozen">mo_occ_with_frozen (momentGW.base.Base property)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.Base.mo_occ_with_frozen">mo_occ_with_frozen (momentGW.base.Base property)</a>
 </li>
       <li>
     module
@@ -893,114 +893,114 @@ <h2 id="M">M</h2>
       <ul>
         <li><a href="api/momentGW.html#module-momentGW">momentGW</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.base">momentGW.base</a>
+        <li><a href="api/momentGW.base.html#module-momentGW.base">momentGW.base</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.bse">momentGW.bse</a>
+        <li><a href="api/momentGW.bse.html#module-momentGW.bse">momentGW.bse</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.energy">momentGW.energy</a>
+        <li><a href="api/momentGW.energy.html#module-momentGW.energy">momentGW.energy</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.evgw">momentGW.evgw</a>
+        <li><a href="api/momentGW.evgw.html#module-momentGW.evgw">momentGW.evgw</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.fock">momentGW.fock</a>
+        <li><a href="api/momentGW.fock.html#module-momentGW.fock">momentGW.fock</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.fsgw">momentGW.fsgw</a>
+        <li><a href="api/momentGW.fsgw.html#module-momentGW.fsgw">momentGW.fsgw</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.gw">momentGW.gw</a>
+        <li><a href="api/momentGW.gw.html#module-momentGW.gw">momentGW.gw</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.ints">momentGW.ints</a>
+        <li><a href="api/momentGW.ints.html#module-momentGW.ints">momentGW.ints</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.logging">momentGW.logging</a>
+        <li><a href="api/momentGW.logging.html#module-momentGW.logging">momentGW.logging</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.mpi_helper">momentGW.mpi_helper</a>
+        <li><a href="api/momentGW.mpi_helper.html#module-momentGW.mpi_helper">momentGW.mpi_helper</a>
 </li>
         <li><a href="api/momentGW.pbc.html#module-momentGW.pbc">momentGW.pbc</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.base">momentGW.pbc.base</a>
+        <li><a href="api/momentGW.pbc.base.html#module-momentGW.pbc.base">momentGW.pbc.base</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.evgw">momentGW.pbc.evgw</a>
+        <li><a href="api/momentGW.pbc.evgw.html#module-momentGW.pbc.evgw">momentGW.pbc.evgw</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.fock">momentGW.pbc.fock</a>
+        <li><a href="api/momentGW.pbc.fock.html#module-momentGW.pbc.fock">momentGW.pbc.fock</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.fsgw">momentGW.pbc.fsgw</a>
+        <li><a href="api/momentGW.pbc.fsgw.html#module-momentGW.pbc.fsgw">momentGW.pbc.fsgw</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.gw">momentGW.pbc.gw</a>
+        <li><a href="api/momentGW.pbc.gw.html#module-momentGW.pbc.gw">momentGW.pbc.gw</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.ints">momentGW.pbc.ints</a>
+        <li><a href="api/momentGW.pbc.ints.html#module-momentGW.pbc.ints">momentGW.pbc.ints</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.kpts">momentGW.pbc.kpts</a>
+        <li><a href="api/momentGW.pbc.kpts.html#module-momentGW.pbc.kpts">momentGW.pbc.kpts</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.qsgw">momentGW.pbc.qsgw</a>
+        <li><a href="api/momentGW.pbc.qsgw.html#module-momentGW.pbc.qsgw">momentGW.pbc.qsgw</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.rpa">momentGW.pbc.rpa</a>
+        <li><a href="api/momentGW.pbc.rpa.html#module-momentGW.pbc.rpa">momentGW.pbc.rpa</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.scgw">momentGW.pbc.scgw</a>
+        <li><a href="api/momentGW.pbc.scgw.html#module-momentGW.pbc.scgw">momentGW.pbc.scgw</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.tda">momentGW.pbc.tda</a>
+        <li><a href="api/momentGW.pbc.tda.html#module-momentGW.pbc.tda">momentGW.pbc.tda</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.thc">momentGW.pbc.thc</a>
+        <li><a href="api/momentGW.pbc.thc.html#module-momentGW.pbc.thc">momentGW.pbc.thc</a>
 </li>
         <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf">momentGW.pbc.uhf</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.base">momentGW.pbc.uhf.base</a>
+        <li><a href="api/momentGW.pbc.uhf.base.html#module-momentGW.pbc.uhf.base">momentGW.pbc.uhf.base</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.evgw">momentGW.pbc.uhf.evgw</a>
+        <li><a href="api/momentGW.pbc.uhf.evgw.html#module-momentGW.pbc.uhf.evgw">momentGW.pbc.uhf.evgw</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.fock">momentGW.pbc.uhf.fock</a>
+        <li><a href="api/momentGW.pbc.uhf.fock.html#module-momentGW.pbc.uhf.fock">momentGW.pbc.uhf.fock</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.fsgw">momentGW.pbc.uhf.fsgw</a>
+        <li><a href="api/momentGW.pbc.uhf.fsgw.html#module-momentGW.pbc.uhf.fsgw">momentGW.pbc.uhf.fsgw</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.gw">momentGW.pbc.uhf.gw</a>
+        <li><a href="api/momentGW.pbc.uhf.gw.html#module-momentGW.pbc.uhf.gw">momentGW.pbc.uhf.gw</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.ints">momentGW.pbc.uhf.ints</a>
+        <li><a href="api/momentGW.pbc.uhf.ints.html#module-momentGW.pbc.uhf.ints">momentGW.pbc.uhf.ints</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.qsgw">momentGW.pbc.uhf.qsgw</a>
+        <li><a href="api/momentGW.pbc.uhf.qsgw.html#module-momentGW.pbc.uhf.qsgw">momentGW.pbc.uhf.qsgw</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.scgw">momentGW.pbc.uhf.scgw</a>
+        <li><a href="api/momentGW.pbc.uhf.scgw.html#module-momentGW.pbc.uhf.scgw">momentGW.pbc.uhf.scgw</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.tda">momentGW.pbc.uhf.tda</a>
+        <li><a href="api/momentGW.pbc.uhf.tda.html#module-momentGW.pbc.uhf.tda">momentGW.pbc.uhf.tda</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.qsgw">momentGW.qsgw</a>
+        <li><a href="api/momentGW.qsgw.html#module-momentGW.qsgw">momentGW.qsgw</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.rpa">momentGW.rpa</a>
+        <li><a href="api/momentGW.rpa.html#module-momentGW.rpa">momentGW.rpa</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.scgw">momentGW.scgw</a>
+        <li><a href="api/momentGW.scgw.html#module-momentGW.scgw">momentGW.scgw</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.tda">momentGW.tda</a>
+        <li><a href="api/momentGW.tda.html#module-momentGW.tda">momentGW.tda</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.thc">momentGW.thc</a>
+        <li><a href="api/momentGW.thc.html#module-momentGW.thc">momentGW.thc</a>
 </li>
         <li><a href="api/momentGW.uhf.html#module-momentGW.uhf">momentGW.uhf</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.base">momentGW.uhf.base</a>
+        <li><a href="api/momentGW.uhf.base.html#module-momentGW.uhf.base">momentGW.uhf.base</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.evgw">momentGW.uhf.evgw</a>
+        <li><a href="api/momentGW.uhf.evgw.html#module-momentGW.uhf.evgw">momentGW.uhf.evgw</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.fock">momentGW.uhf.fock</a>
+        <li><a href="api/momentGW.uhf.fock.html#module-momentGW.uhf.fock">momentGW.uhf.fock</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.fsgw">momentGW.uhf.fsgw</a>
+        <li><a href="api/momentGW.uhf.fsgw.html#module-momentGW.uhf.fsgw">momentGW.uhf.fsgw</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.gw">momentGW.uhf.gw</a>
+        <li><a href="api/momentGW.uhf.gw.html#module-momentGW.uhf.gw">momentGW.uhf.gw</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.ints">momentGW.uhf.ints</a>
+        <li><a href="api/momentGW.uhf.ints.html#module-momentGW.uhf.ints">momentGW.uhf.ints</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.qsgw">momentGW.uhf.qsgw</a>
+        <li><a href="api/momentGW.uhf.qsgw.html#module-momentGW.uhf.qsgw">momentGW.uhf.qsgw</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.rpa">momentGW.uhf.rpa</a>
+        <li><a href="api/momentGW.uhf.rpa.html#module-momentGW.uhf.rpa">momentGW.uhf.rpa</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.scgw">momentGW.uhf.scgw</a>
+        <li><a href="api/momentGW.uhf.scgw.html#module-momentGW.uhf.scgw">momentGW.uhf.scgw</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.tda">momentGW.uhf.tda</a>
+        <li><a href="api/momentGW.uhf.tda.html#module-momentGW.uhf.tda">momentGW.uhf.tda</a>
 </li>
-        <li><a href="api/momentGW.html#module-momentGW.util">momentGW.util</a>
+        <li><a href="api/momentGW.util.html#module-momentGW.util">momentGW.util</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.base.Base.mol">mol (momentGW.base.Base property)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.Base.mol">mol (momentGW.base.Base property)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.base.BaseKGW.mol">(momentGW.pbc.base.BaseKGW property)</a>
+        <li><a href="api/momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.mol">(momentGW.pbc.base.BaseKGW property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.gw.GW.moment_error">moment_error() (momentGW.gw.GW method)</a>
+      <li><a href="api/momentGW.gw.html#momentGW.gw.GW.moment_error">moment_error() (momentGW.gw.GW method)</a>
 </li>
       <li>
     momentGW
@@ -1013,28 +1013,28 @@ <h2 id="M">M</h2>
     momentGW.base
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.base">module</a>
+        <li><a href="api/momentGW.base.html#module-momentGW.base">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.bse
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.bse">module</a>
+        <li><a href="api/momentGW.bse.html#module-momentGW.bse">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.energy
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.energy">module</a>
+        <li><a href="api/momentGW.energy.html#module-momentGW.energy">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.evgw
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.evgw">module</a>
+        <li><a href="api/momentGW.evgw.html#module-momentGW.evgw">module</a>
 </li>
       </ul></li>
   </ul></td>
@@ -1043,42 +1043,42 @@ <h2 id="M">M</h2>
     momentGW.fock
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.fock">module</a>
+        <li><a href="api/momentGW.fock.html#module-momentGW.fock">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.fsgw
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.fsgw">module</a>
+        <li><a href="api/momentGW.fsgw.html#module-momentGW.fsgw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.gw
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.gw">module</a>
+        <li><a href="api/momentGW.gw.html#module-momentGW.gw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.ints
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.ints">module</a>
+        <li><a href="api/momentGW.ints.html#module-momentGW.ints">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.logging
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.logging">module</a>
+        <li><a href="api/momentGW.logging.html#module-momentGW.logging">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.mpi_helper
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.mpi_helper">module</a>
+        <li><a href="api/momentGW.mpi_helper.html#module-momentGW.mpi_helper">module</a>
 </li>
       </ul></li>
       <li>
@@ -1092,84 +1092,84 @@ <h2 id="M">M</h2>
     momentGW.pbc.base
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.base">module</a>
+        <li><a href="api/momentGW.pbc.base.html#module-momentGW.pbc.base">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.evgw
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.evgw">module</a>
+        <li><a href="api/momentGW.pbc.evgw.html#module-momentGW.pbc.evgw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.fock
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.fock">module</a>
+        <li><a href="api/momentGW.pbc.fock.html#module-momentGW.pbc.fock">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.fsgw
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.fsgw">module</a>
+        <li><a href="api/momentGW.pbc.fsgw.html#module-momentGW.pbc.fsgw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.gw
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.gw">module</a>
+        <li><a href="api/momentGW.pbc.gw.html#module-momentGW.pbc.gw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.ints
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.ints">module</a>
+        <li><a href="api/momentGW.pbc.ints.html#module-momentGW.pbc.ints">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.kpts
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.kpts">module</a>
+        <li><a href="api/momentGW.pbc.kpts.html#module-momentGW.pbc.kpts">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.qsgw
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.qsgw">module</a>
+        <li><a href="api/momentGW.pbc.qsgw.html#module-momentGW.pbc.qsgw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.rpa
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.rpa">module</a>
+        <li><a href="api/momentGW.pbc.rpa.html#module-momentGW.pbc.rpa">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.scgw
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.scgw">module</a>
+        <li><a href="api/momentGW.pbc.scgw.html#module-momentGW.pbc.scgw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.tda
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.tda">module</a>
+        <li><a href="api/momentGW.pbc.tda.html#module-momentGW.pbc.tda">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.thc
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#module-momentGW.pbc.thc">module</a>
+        <li><a href="api/momentGW.pbc.thc.html#module-momentGW.pbc.thc">module</a>
 </li>
       </ul></li>
       <li>
@@ -1183,98 +1183,98 @@ <h2 id="M">M</h2>
     momentGW.pbc.uhf.base
 
       <ul>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.base">module</a>
+        <li><a href="api/momentGW.pbc.uhf.base.html#module-momentGW.pbc.uhf.base">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.uhf.evgw
 
       <ul>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.evgw">module</a>
+        <li><a href="api/momentGW.pbc.uhf.evgw.html#module-momentGW.pbc.uhf.evgw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.uhf.fock
 
       <ul>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.fock">module</a>
+        <li><a href="api/momentGW.pbc.uhf.fock.html#module-momentGW.pbc.uhf.fock">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.uhf.fsgw
 
       <ul>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.fsgw">module</a>
+        <li><a href="api/momentGW.pbc.uhf.fsgw.html#module-momentGW.pbc.uhf.fsgw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.uhf.gw
 
       <ul>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.gw">module</a>
+        <li><a href="api/momentGW.pbc.uhf.gw.html#module-momentGW.pbc.uhf.gw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.uhf.ints
 
       <ul>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.ints">module</a>
+        <li><a href="api/momentGW.pbc.uhf.ints.html#module-momentGW.pbc.uhf.ints">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.uhf.qsgw
 
       <ul>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.qsgw">module</a>
+        <li><a href="api/momentGW.pbc.uhf.qsgw.html#module-momentGW.pbc.uhf.qsgw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.uhf.scgw
 
       <ul>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.scgw">module</a>
+        <li><a href="api/momentGW.pbc.uhf.scgw.html#module-momentGW.pbc.uhf.scgw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.pbc.uhf.tda
 
       <ul>
-        <li><a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.tda">module</a>
+        <li><a href="api/momentGW.pbc.uhf.tda.html#module-momentGW.pbc.uhf.tda">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.qsgw
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.qsgw">module</a>
+        <li><a href="api/momentGW.qsgw.html#module-momentGW.qsgw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.rpa
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.rpa">module</a>
+        <li><a href="api/momentGW.rpa.html#module-momentGW.rpa">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.scgw
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.scgw">module</a>
+        <li><a href="api/momentGW.scgw.html#module-momentGW.scgw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.tda
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.tda">module</a>
+        <li><a href="api/momentGW.tda.html#module-momentGW.tda">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.thc
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.thc">module</a>
+        <li><a href="api/momentGW.thc.html#module-momentGW.thc">module</a>
 </li>
       </ul></li>
       <li>
@@ -1288,82 +1288,82 @@ <h2 id="M">M</h2>
     momentGW.uhf.base
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.base">module</a>
+        <li><a href="api/momentGW.uhf.base.html#module-momentGW.uhf.base">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.uhf.evgw
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.evgw">module</a>
+        <li><a href="api/momentGW.uhf.evgw.html#module-momentGW.uhf.evgw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.uhf.fock
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.fock">module</a>
+        <li><a href="api/momentGW.uhf.fock.html#module-momentGW.uhf.fock">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.uhf.fsgw
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.fsgw">module</a>
+        <li><a href="api/momentGW.uhf.fsgw.html#module-momentGW.uhf.fsgw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.uhf.gw
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.gw">module</a>
+        <li><a href="api/momentGW.uhf.gw.html#module-momentGW.uhf.gw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.uhf.ints
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.ints">module</a>
+        <li><a href="api/momentGW.uhf.ints.html#module-momentGW.uhf.ints">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.uhf.qsgw
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.qsgw">module</a>
+        <li><a href="api/momentGW.uhf.qsgw.html#module-momentGW.uhf.qsgw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.uhf.rpa
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.rpa">module</a>
+        <li><a href="api/momentGW.uhf.rpa.html#module-momentGW.uhf.rpa">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.uhf.scgw
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.scgw">module</a>
+        <li><a href="api/momentGW.uhf.scgw.html#module-momentGW.uhf.scgw">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.uhf.tda
 
       <ul>
-        <li><a href="api/momentGW.uhf.html#module-momentGW.uhf.tda">module</a>
+        <li><a href="api/momentGW.uhf.tda.html#module-momentGW.uhf.tda">module</a>
 </li>
       </ul></li>
       <li>
     momentGW.util
 
       <ul>
-        <li><a href="api/momentGW.html#module-momentGW.util">module</a>
+        <li><a href="api/momentGW.util.html#module-momentGW.util">module</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.tda.dTDA.mpi_size">mpi_size() (momentGW.tda.dTDA method)</a>
+      <li><a href="api/momentGW.tda.html#momentGW.tda.dTDA.mpi_size">mpi_size() (momentGW.tda.dTDA method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.tda.dTDA.mpi_slice">mpi_slice() (momentGW.tda.dTDA method)</a>
+      <li><a href="api/momentGW.tda.html#momentGW.tda.dTDA.mpi_slice">mpi_slice() (momentGW.tda.dTDA method)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -1371,194 +1371,194 @@ <h2 id="M">M</h2>
 <h2 id="N">N</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.name">name (momentGW.base.BaseGW property)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.name">name (momentGW.base.BaseGW property)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.bse.BSE.name">(momentGW.bse.BSE property)</a>
+        <li><a href="api/momentGW.bse.html#momentGW.bse.BSE.name">(momentGW.bse.BSE property)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.bse.cpBSE.name">(momentGW.bse.cpBSE property)</a>
+        <li><a href="api/momentGW.bse.html#momentGW.bse.cpBSE.name">(momentGW.bse.cpBSE property)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.evgw.evGW.name">(momentGW.evgw.evGW property)</a>
+        <li><a href="api/momentGW.evgw.html#momentGW.evgw.evGW.name">(momentGW.evgw.evGW property)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.fsgw.fsGW.name">(momentGW.fsgw.fsGW property)</a>
+        <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.fsGW.name">(momentGW.fsgw.fsGW property)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.gw.GW.name">(momentGW.gw.GW property)</a>
+        <li><a href="api/momentGW.gw.html#momentGW.gw.GW.name">(momentGW.gw.GW property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.evgw.evKGW.name">(momentGW.pbc.evgw.evKGW property)</a>
+        <li><a href="api/momentGW.pbc.evgw.html#momentGW.pbc.evgw.evKGW.name">(momentGW.pbc.evgw.evKGW property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.fsgw.fsKGW.name">(momentGW.pbc.fsgw.fsKGW property)</a>
+        <li><a href="api/momentGW.pbc.fsgw.html#momentGW.pbc.fsgw.fsKGW.name">(momentGW.pbc.fsgw.fsKGW property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.gw.KGW.name">(momentGW.pbc.gw.KGW property)</a>
+        <li><a href="api/momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.name">(momentGW.pbc.gw.KGW property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.qsgw.qsKGW.name">(momentGW.pbc.qsgw.qsKGW property)</a>
+        <li><a href="api/momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW.name">(momentGW.pbc.qsgw.qsKGW property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.scgw.scKGW.name">(momentGW.pbc.scgw.scKGW property)</a>
+        <li><a href="api/momentGW.pbc.scgw.html#momentGW.pbc.scgw.scKGW.name">(momentGW.pbc.scgw.scKGW property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.evgw.evKUGW.name">(momentGW.pbc.uhf.evgw.evKUGW property)</a>
+        <li><a href="api/momentGW.pbc.uhf.evgw.html#momentGW.pbc.uhf.evgw.evKUGW.name">(momentGW.pbc.uhf.evgw.evKUGW property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.fsgw.fsKUGW.name">(momentGW.pbc.uhf.fsgw.fsKUGW property)</a>
+        <li><a href="api/momentGW.pbc.uhf.fsgw.html#momentGW.pbc.uhf.fsgw.fsKUGW.name">(momentGW.pbc.uhf.fsgw.fsKUGW property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.name">(momentGW.pbc.uhf.gw.KUGW property)</a>
+        <li><a href="api/momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.name">(momentGW.pbc.uhf.gw.KUGW property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.qsgw.qsKUGW.name">(momentGW.pbc.uhf.qsgw.qsKUGW property)</a>
+        <li><a href="api/momentGW.pbc.uhf.qsgw.html#momentGW.pbc.uhf.qsgw.qsKUGW.name">(momentGW.pbc.uhf.qsgw.qsKUGW property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.scgw.scKUGW.name">(momentGW.pbc.uhf.scgw.scKUGW property)</a>
+        <li><a href="api/momentGW.pbc.uhf.scgw.html#momentGW.pbc.uhf.scgw.scKUGW.name">(momentGW.pbc.uhf.scgw.scKUGW property)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.name">(momentGW.qsgw.qsGW property)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.name">(momentGW.qsgw.qsGW property)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.scgw.scGW.name">(momentGW.scgw.scGW property)</a>
+        <li><a href="api/momentGW.scgw.html#momentGW.scgw.scGW.name">(momentGW.scgw.scGW property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.evgw.evUGW.name">(momentGW.uhf.evgw.evUGW property)</a>
+        <li><a href="api/momentGW.uhf.evgw.html#momentGW.uhf.evgw.evUGW.name">(momentGW.uhf.evgw.evUGW property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.fsgw.fsUGW.name">(momentGW.uhf.fsgw.fsUGW property)</a>
+        <li><a href="api/momentGW.uhf.fsgw.html#momentGW.uhf.fsgw.fsUGW.name">(momentGW.uhf.fsgw.fsUGW property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.gw.UGW.name">(momentGW.uhf.gw.UGW property)</a>
+        <li><a href="api/momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.name">(momentGW.uhf.gw.UGW property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.qsgw.qsUGW.name">(momentGW.uhf.qsgw.qsUGW property)</a>
+        <li><a href="api/momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW.name">(momentGW.uhf.qsgw.qsUGW property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.scgw.scUGW.name">(momentGW.uhf.scgw.scUGW property)</a>
+        <li><a href="api/momentGW.uhf.scgw.html#momentGW.uhf.scgw.scUGW.name">(momentGW.uhf.scgw.scUGW property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.base.Base.nao">nao (momentGW.base.Base property)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.Base.nao">nao (momentGW.base.Base property)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.ints.Integrals.nao">(momentGW.ints.Integrals property)</a>
+        <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.nao">(momentGW.ints.Integrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.fock.FockLoop.naux">naux (momentGW.fock.FockLoop property)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.FockLoop.naux">naux (momentGW.fock.FockLoop property)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.ints.Integrals.naux">(momentGW.ints.Integrals property)</a>
+        <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.naux">(momentGW.ints.Integrals property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.fock.FockLoop.naux">(momentGW.pbc.fock.FockLoop property)</a>
+        <li><a href="api/momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop.naux">(momentGW.pbc.fock.FockLoop property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.naux">(momentGW.pbc.ints.KIntegrals property)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.naux">(momentGW.pbc.ints.KIntegrals property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.thc.KIntegrals.naux">(momentGW.pbc.thc.KIntegrals property)</a>
+        <li><a href="api/momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals.naux">(momentGW.pbc.thc.KIntegrals property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop.naux">(momentGW.pbc.uhf.fock.FockLoop property)</a>
+        <li><a href="api/momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop.naux">(momentGW.pbc.uhf.fock.FockLoop property)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.tda.dTDA.naux">(momentGW.tda.dTDA property)</a>
+        <li><a href="api/momentGW.tda.html#momentGW.tda.dTDA.naux">(momentGW.tda.dTDA property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.fock.FockLoop.naux">(momentGW.uhf.fock.FockLoop property)</a>
+        <li><a href="api/momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop.naux">(momentGW.uhf.fock.FockLoop property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.naux">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.naux">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.naux_full">naux_full (momentGW.ints.Integrals property)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.naux_full">naux_full (momentGW.ints.Integrals property)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.naux_full">(momentGW.pbc.ints.KIntegrals property)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.naux_full">(momentGW.pbc.ints.KIntegrals property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.naux_full">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.naux_full">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.fock.FockLoop.nelec">nelec (momentGW.fock.FockLoop property)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.FockLoop.nelec">nelec (momentGW.fock.FockLoop property)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop.nelec">(momentGW.pbc.uhf.fock.FockLoop property)</a>
+        <li><a href="api/momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop.nelec">(momentGW.pbc.uhf.fock.FockLoop property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.fock.FockLoop.nelec">(momentGW.uhf.fock.FockLoop property)</a>
+        <li><a href="api/momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop.nelec">(momentGW.uhf.fock.FockLoop property)</a>
 </li>
       </ul></li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.base.BaseKGW.nkpts">nkpts (momentGW.pbc.base.BaseKGW property)</a>
+      <li><a href="api/momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.nkpts">nkpts (momentGW.pbc.base.BaseKGW property)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.tda.dTDA.nkpts">(momentGW.pbc.tda.dTDA property)</a>
+        <li><a href="api/momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA.nkpts">(momentGW.pbc.tda.dTDA property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.thc.KIntegrals.nkpts">(momentGW.pbc.thc.KIntegrals property)</a>
+        <li><a href="api/momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals.nkpts">(momentGW.pbc.thc.KIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.base.Base.nmo">nmo (momentGW.base.Base property)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.Base.nmo">nmo (momentGW.base.Base property)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop.nmo">(momentGW.fock.BaseFockLoop property)</a>
+        <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop.nmo">(momentGW.fock.BaseFockLoop property)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.ints.Integrals.nmo">(momentGW.ints.Integrals property)</a>
+        <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.nmo">(momentGW.ints.Integrals property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.base.BaseKGW.nmo">(momentGW.pbc.base.BaseKGW property)</a>
+        <li><a href="api/momentGW.pbc.base.html#momentGW.pbc.base.BaseKGW.nmo">(momentGW.pbc.base.BaseKGW property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.nmo">(momentGW.pbc.ints.KIntegrals property)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.nmo">(momentGW.pbc.ints.KIntegrals property)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.tda.dTDA.nmo">(momentGW.tda.dTDA property)</a>
+        <li><a href="api/momentGW.tda.html#momentGW.tda.dTDA.nmo">(momentGW.tda.dTDA property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.nmo">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.nmo">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.nmo_g">nmo_g (momentGW.ints.Integrals property)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.nmo_g">nmo_g (momentGW.ints.Integrals property)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.nmo_g">(momentGW.pbc.ints.KIntegrals property)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.nmo_g">(momentGW.pbc.ints.KIntegrals property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.nmo_g">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.nmo_g">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.nmo_w">nmo_w (momentGW.ints.Integrals property)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.nmo_w">nmo_w (momentGW.ints.Integrals property)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.nmo_w">(momentGW.pbc.ints.KIntegrals property)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.nmo_w">(momentGW.pbc.ints.KIntegrals property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.nmo_w">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.nmo_w">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.base.Base.nocc">nocc (momentGW.base.Base property)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.Base.nocc">nocc (momentGW.base.Base property)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop.nocc">(momentGW.fock.BaseFockLoop property)</a>
+        <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop.nocc">(momentGW.fock.BaseFockLoop property)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.ints.Integrals.nocc">(momentGW.ints.Integrals property)</a>
+        <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.nocc">(momentGW.ints.Integrals property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.nocc">(momentGW.pbc.ints.KIntegrals property)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.nocc">(momentGW.pbc.ints.KIntegrals property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.nocc">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.nocc">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.nocc_w">nocc_w (momentGW.ints.Integrals property)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.nocc_w">nocc_w (momentGW.ints.Integrals property)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.nocc_w">(momentGW.pbc.ints.KIntegrals property)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.nocc_w">(momentGW.pbc.ints.KIntegrals property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.nocc_w">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.nocc_w">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.tda.dTDA.nov">nov (momentGW.pbc.tda.dTDA property)</a>
+      <li><a href="api/momentGW.pbc.tda.html#momentGW.pbc.tda.dTDA.nov">nov (momentGW.pbc.tda.dTDA property)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.tda.dTDA.nov">(momentGW.pbc.uhf.tda.dTDA property)</a>
+        <li><a href="api/momentGW.pbc.uhf.tda.html#momentGW.pbc.uhf.tda.dTDA.nov">(momentGW.pbc.uhf.tda.dTDA property)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.tda.dTDA.nov">(momentGW.tda.dTDA property)</a>
+        <li><a href="api/momentGW.tda.html#momentGW.tda.dTDA.nov">(momentGW.tda.dTDA property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.tda.dTDA.nov">(momentGW.uhf.tda.dTDA property)</a>
+        <li><a href="api/momentGW.uhf.tda.html#momentGW.uhf.tda.dTDA.nov">(momentGW.uhf.tda.dTDA property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.npoints">npoints (momentGW.base.BaseGW attribute)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.npoints">npoints (momentGW.base.BaseGW attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.fock.FockLoop.nqmo">nqmo (momentGW.fock.FockLoop property)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.FockLoop.nqmo">nqmo (momentGW.fock.FockLoop property)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.fock.FockLoop.nqmo">(momentGW.pbc.fock.FockLoop property)</a>
+        <li><a href="api/momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop.nqmo">(momentGW.pbc.fock.FockLoop property)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop.nqmo">(momentGW.pbc.uhf.fock.FockLoop property)</a>
+        <li><a href="api/momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop.nqmo">(momentGW.pbc.uhf.fock.FockLoop property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.fock.FockLoop.nqmo">(momentGW.uhf.fock.FockLoop property)</a>
+        <li><a href="api/momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop.nqmo">(momentGW.uhf.fock.FockLoop property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.nvir">nvir (momentGW.ints.Integrals property)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.nvir">nvir (momentGW.ints.Integrals property)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.nvir">(momentGW.pbc.ints.KIntegrals property)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.nvir">(momentGW.pbc.ints.KIntegrals property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.nvir">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.nvir">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.nvir_w">nvir_w (momentGW.ints.Integrals property)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.nvir_w">nvir_w (momentGW.ints.Integrals property)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.nvir_w">(momentGW.pbc.ints.KIntegrals property)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.nvir_w">(momentGW.pbc.ints.KIntegrals property)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.nvir_w">(momentGW.uhf.ints.UIntegrals property)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.nvir_w">(momentGW.uhf.ints.UIntegrals property)</a>
 </li>
       </ul></li>
   </ul></td>
@@ -1567,24 +1567,24 @@ <h2 id="N">N</h2>
 <h2 id="O">O</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.optimise_chempot">optimise_chempot (momentGW.base.BaseGW attribute)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.optimise_chempot">optimise_chempot (momentGW.base.BaseGW attribute)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.fsgw.fsGW.optimise_chempot">(momentGW.fsgw.fsGW attribute)</a>
+        <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.fsGW.optimise_chempot">(momentGW.fsgw.fsGW attribute)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.rpa.dRPA.optimise_main_quad">optimise_main_quad() (momentGW.pbc.rpa.dRPA method)</a>
+      <li><a href="api/momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.optimise_main_quad">optimise_main_quad() (momentGW.pbc.rpa.dRPA method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.rpa.dRPA.optimise_main_quad">(momentGW.rpa.dRPA method)</a>
+        <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA.optimise_main_quad">(momentGW.rpa.dRPA method)</a>
 </li>
       </ul></li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.rpa.dRPA.optimise_offset_quad">optimise_offset_quad() (momentGW.pbc.rpa.dRPA method)</a>
+      <li><a href="api/momentGW.pbc.rpa.html#momentGW.pbc.rpa.dRPA.optimise_offset_quad">optimise_offset_quad() (momentGW.pbc.rpa.dRPA method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.rpa.dRPA.optimise_offset_quad">(momentGW.rpa.dRPA method)</a>
+        <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA.optimise_offset_quad">(momentGW.rpa.dRPA method)</a>
 </li>
       </ul></li>
   </ul></td>
@@ -1593,32 +1593,32 @@ <h2 id="O">O</h2>
 <h2 id="P">P</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.ints.patch_df_loop">patch_df_loop() (in module momentGW.ints)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.patch_df_loop">patch_df_loop() (in module momentGW.ints)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.polarizability">polarizability (momentGW.base.BaseGW attribute)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.polarizability">polarizability (momentGW.base.BaseGW attribute)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.bse.BSE.polarizability">(momentGW.bse.BSE attribute)</a>
+        <li><a href="api/momentGW.bse.html#momentGW.bse.BSE.polarizability">(momentGW.bse.BSE attribute)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.mpi_helper.prange">prange() (in module momentGW.mpi_helper)</a>
+      <li><a href="api/momentGW.mpi_helper.html#momentGW.mpi_helper.prange">prange() (in module momentGW.mpi_helper)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.fsgw.fsGW.project_basis">project_basis() (momentGW.fsgw.fsGW static method)</a>
+      <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.fsGW.project_basis">project_basis() (momentGW.fsgw.fsGW static method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.fsgw.fsKGW.project_basis">(momentGW.pbc.fsgw.fsKGW static method)</a>
+        <li><a href="api/momentGW.pbc.fsgw.html#momentGW.pbc.fsgw.fsKGW.project_basis">(momentGW.pbc.fsgw.fsKGW static method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.qsgw.qsKGW.project_basis">(momentGW.pbc.qsgw.qsKGW static method)</a>
+        <li><a href="api/momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW.project_basis">(momentGW.pbc.qsgw.qsKGW static method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.fsgw.fsKUGW.project_basis">(momentGW.pbc.uhf.fsgw.fsKUGW static method)</a>
+        <li><a href="api/momentGW.pbc.uhf.fsgw.html#momentGW.pbc.uhf.fsgw.fsKUGW.project_basis">(momentGW.pbc.uhf.fsgw.fsKUGW static method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.qsgw.qsKUGW.project_basis">(momentGW.pbc.uhf.qsgw.qsKUGW static method)</a>
+        <li><a href="api/momentGW.pbc.uhf.qsgw.html#momentGW.pbc.uhf.qsgw.qsKUGW.project_basis">(momentGW.pbc.uhf.qsgw.qsKUGW static method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.project_basis">(momentGW.qsgw.qsGW static method)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.project_basis">(momentGW.qsgw.qsGW static method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.fsgw.fsUGW.project_basis">(momentGW.uhf.fsgw.fsUGW static method)</a>
+        <li><a href="api/momentGW.uhf.fsgw.html#momentGW.uhf.fsgw.fsUGW.project_basis">(momentGW.uhf.fsgw.fsUGW static method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.qsgw.qsUGW.project_basis">(momentGW.uhf.qsgw.qsUGW static method)</a>
+        <li><a href="api/momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW.project_basis">(momentGW.uhf.qsgw.qsUGW static method)</a>
 </li>
       </ul></li>
   </ul></td>
@@ -1627,17 +1627,17 @@ <h2 id="P">P</h2>
 <h2 id="Q">Q</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.qp_energy">qp_energy (momentGW.base.BaseGW property)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.qp_energy">qp_energy (momentGW.base.BaseGW property)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.qsgw.qsGW">qsGW (class in momentGW.qsgw)</a>
+      <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW">qsGW (class in momentGW.qsgw)</a>
 </li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.qsgw.qsKGW">qsKGW (class in momentGW.pbc.qsgw)</a>
+      <li><a href="api/momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW">qsKGW (class in momentGW.pbc.qsgw)</a>
 </li>
-      <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.qsgw.qsKUGW">qsKUGW (class in momentGW.pbc.uhf.qsgw)</a>
+      <li><a href="api/momentGW.pbc.uhf.qsgw.html#momentGW.pbc.uhf.qsgw.qsKUGW">qsKUGW (class in momentGW.pbc.uhf.qsgw)</a>
 </li>
-      <li><a href="api/momentGW.uhf.html#momentGW.uhf.qsgw.qsUGW">qsUGW (class in momentGW.uhf.qsgw)</a>
+      <li><a href="api/momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW">qsUGW (class in momentGW.uhf.qsgw)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -1645,31 +1645,31 @@ <h2 id="Q">Q</h2>
 <h2 id="R">R</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.logging.rate">rate() (in module momentGW.logging)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.rate">rate() (in module momentGW.logging)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.evgw.evGW.remove_unphysical_poles">remove_unphysical_poles() (momentGW.evgw.evGW method)</a>
+      <li><a href="api/momentGW.evgw.html#momentGW.evgw.evGW.remove_unphysical_poles">remove_unphysical_poles() (momentGW.evgw.evGW method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.evgw.evKGW.remove_unphysical_poles">(momentGW.pbc.evgw.evKGW method)</a>
+        <li><a href="api/momentGW.pbc.evgw.html#momentGW.pbc.evgw.evKGW.remove_unphysical_poles">(momentGW.pbc.evgw.evKGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.scgw.scKGW.remove_unphysical_poles">(momentGW.pbc.scgw.scKGW method)</a>
+        <li><a href="api/momentGW.pbc.scgw.html#momentGW.pbc.scgw.scKGW.remove_unphysical_poles">(momentGW.pbc.scgw.scKGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.evgw.evKUGW.remove_unphysical_poles">(momentGW.pbc.uhf.evgw.evKUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.evgw.html#momentGW.pbc.uhf.evgw.evKUGW.remove_unphysical_poles">(momentGW.pbc.uhf.evgw.evKUGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.scgw.scKUGW.remove_unphysical_poles">(momentGW.pbc.uhf.scgw.scKUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.scgw.html#momentGW.pbc.uhf.scgw.scKUGW.remove_unphysical_poles">(momentGW.pbc.uhf.scgw.scKUGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.evgw.evUGW.remove_unphysical_poles">(momentGW.uhf.evgw.evUGW method)</a>
+        <li><a href="api/momentGW.uhf.evgw.html#momentGW.uhf.evgw.evUGW.remove_unphysical_poles">(momentGW.uhf.evgw.evUGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.scgw.scUGW.remove_unphysical_poles">(momentGW.uhf.scgw.scUGW method)</a>
+        <li><a href="api/momentGW.uhf.scgw.html#momentGW.uhf.scgw.scUGW.remove_unphysical_poles">(momentGW.uhf.scgw.scUGW method)</a>
 </li>
       </ul></li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.ints.require_compression_metric">require_compression_metric() (in module momentGW.ints)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.require_compression_metric">require_compression_metric() (in module momentGW.ints)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.rpa.dRPA.rescale_quad">rescale_quad() (momentGW.rpa.dRPA static method)</a>
+      <li><a href="api/momentGW.rpa.html#momentGW.rpa.dRPA.rescale_quad">rescale_quad() (momentGW.rpa.dRPA static method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.base.Base.run">run() (momentGW.base.Base method)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.Base.run">run() (momentGW.base.Base method)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -1677,113 +1677,113 @@ <h2 id="R">R</h2>
 <h2 id="S">S</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.bse.cpBSE.scale">scale (momentGW.bse.cpBSE attribute)</a>
+      <li><a href="api/momentGW.bse.html#momentGW.bse.cpBSE.scale">scale (momentGW.bse.cpBSE attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.scgw.scGW">scGW (class in momentGW.scgw)</a>
+      <li><a href="api/momentGW.scgw.html#momentGW.scgw.scGW">scGW (class in momentGW.scgw)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.scgw.scKGW">scKGW (class in momentGW.pbc.scgw)</a>
+      <li><a href="api/momentGW.pbc.scgw.html#momentGW.pbc.scgw.scKGW">scKGW (class in momentGW.pbc.scgw)</a>
 </li>
-      <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.scgw.scKUGW">scKUGW (class in momentGW.pbc.uhf.scgw)</a>
+      <li><a href="api/momentGW.pbc.uhf.scgw.html#momentGW.pbc.uhf.scgw.scKUGW">scKUGW (class in momentGW.pbc.uhf.scgw)</a>
 </li>
-      <li><a href="api/momentGW.uhf.html#momentGW.uhf.scgw.scUGW">scUGW (class in momentGW.uhf.scgw)</a>
+      <li><a href="api/momentGW.uhf.scgw.html#momentGW.uhf.scgw.scUGW">scUGW (class in momentGW.uhf.scgw)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.fock.search_chempot">search_chempot() (in module momentGW.fock)</a>
+      <li><a href="api/momentGW.fock.html#momentGW.fock.search_chempot">search_chempot() (in module momentGW.fock)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.fock.search_chempot">(in module momentGW.pbc.fock)</a>
+        <li><a href="api/momentGW.pbc.fock.html#momentGW.pbc.fock.search_chempot">(in module momentGW.pbc.fock)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop.search_chempot">(momentGW.fock.BaseFockLoop method)</a>
+        <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop.search_chempot">(momentGW.fock.BaseFockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.fock.FockLoop.search_chempot">(momentGW.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.fock.html#momentGW.fock.FockLoop.search_chempot">(momentGW.fock.FockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.fock.FockLoop.search_chempot">(momentGW.pbc.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop.search_chempot">(momentGW.pbc.fock.FockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop.search_chempot">(momentGW.pbc.uhf.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop.search_chempot">(momentGW.pbc.uhf.fock.FockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.fock.FockLoop.search_chempot">(momentGW.uhf.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop.search_chempot">(momentGW.uhf.fock.FockLoop method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.fock.search_chempot_constrained">search_chempot_constrained() (in module momentGW.pbc.fock)</a>
+      <li><a href="api/momentGW.pbc.fock.html#momentGW.pbc.fock.search_chempot_constrained">search_chempot_constrained() (in module momentGW.pbc.fock)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.fock.search_chempot_unconstrained">search_chempot_unconstrained() (in module momentGW.pbc.fock)</a>
+      <li><a href="api/momentGW.pbc.fock.html#momentGW.pbc.fock.search_chempot_unconstrained">search_chempot_unconstrained() (in module momentGW.pbc.fock)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.fsgw.fsGW.self_energy_to_moments">self_energy_to_moments() (momentGW.fsgw.fsGW static method)</a>
+      <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.fsGW.self_energy_to_moments">self_energy_to_moments() (momentGW.fsgw.fsGW static method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.fsgw.fsKGW.self_energy_to_moments">(momentGW.pbc.fsgw.fsKGW static method)</a>
+        <li><a href="api/momentGW.pbc.fsgw.html#momentGW.pbc.fsgw.fsKGW.self_energy_to_moments">(momentGW.pbc.fsgw.fsKGW static method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.qsgw.qsKGW.self_energy_to_moments">(momentGW.pbc.qsgw.qsKGW static method)</a>
+        <li><a href="api/momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW.self_energy_to_moments">(momentGW.pbc.qsgw.qsKGW static method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.fsgw.fsKUGW.self_energy_to_moments">(momentGW.pbc.uhf.fsgw.fsKUGW static method)</a>
+        <li><a href="api/momentGW.pbc.uhf.fsgw.html#momentGW.pbc.uhf.fsgw.fsKUGW.self_energy_to_moments">(momentGW.pbc.uhf.fsgw.fsKUGW static method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.qsgw.qsKUGW.self_energy_to_moments">(momentGW.pbc.uhf.qsgw.qsKUGW static method)</a>
+        <li><a href="api/momentGW.pbc.uhf.qsgw.html#momentGW.pbc.uhf.qsgw.qsKUGW.self_energy_to_moments">(momentGW.pbc.uhf.qsgw.qsKUGW static method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.self_energy_to_moments">(momentGW.qsgw.qsGW static method)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.self_energy_to_moments">(momentGW.qsgw.qsGW static method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.fsgw.fsUGW.self_energy_to_moments">(momentGW.uhf.fsgw.fsUGW static method)</a>
+        <li><a href="api/momentGW.uhf.fsgw.html#momentGW.uhf.fsgw.fsUGW.self_energy_to_moments">(momentGW.uhf.fsgw.fsUGW static method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.qsgw.qsUGW.self_energy_to_moments">(momentGW.uhf.qsgw.qsUGW static method)</a>
+        <li><a href="api/momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW.self_energy_to_moments">(momentGW.uhf.qsgw.qsUGW static method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.util.SilentSCF">SilentSCF (class in momentGW.util)</a>
+      <li><a href="api/momentGW.util.html#momentGW.util.SilentSCF">SilentSCF (class in momentGW.util)</a>
 </li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.bse.BSE.solve_bse">solve_bse() (momentGW.bse.BSE method)</a>
+      <li><a href="api/momentGW.bse.html#momentGW.bse.BSE.solve_bse">solve_bse() (momentGW.bse.BSE method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.bse.cpBSE.solve_bse">(momentGW.bse.cpBSE method)</a>
+        <li><a href="api/momentGW.bse.html#momentGW.bse.cpBSE.solve_bse">(momentGW.bse.cpBSE method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.solve_dyson">solve_dyson() (momentGW.base.BaseGW method)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.solve_dyson">solve_dyson() (momentGW.base.BaseGW method)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.fock.BaseFockLoop.solve_dyson">(momentGW.fock.BaseFockLoop method)</a>
+        <li><a href="api/momentGW.fock.html#momentGW.fock.BaseFockLoop.solve_dyson">(momentGW.fock.BaseFockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.fock.FockLoop.solve_dyson">(momentGW.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.fock.html#momentGW.fock.FockLoop.solve_dyson">(momentGW.fock.FockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.gw.GW.solve_dyson">(momentGW.gw.GW method)</a>
+        <li><a href="api/momentGW.gw.html#momentGW.gw.GW.solve_dyson">(momentGW.gw.GW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.fock.FockLoop.solve_dyson">(momentGW.pbc.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.pbc.fock.html#momentGW.pbc.fock.FockLoop.solve_dyson">(momentGW.pbc.fock.FockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.gw.KGW.solve_dyson">(momentGW.pbc.gw.KGW method)</a>
+        <li><a href="api/momentGW.pbc.gw.html#momentGW.pbc.gw.KGW.solve_dyson">(momentGW.pbc.gw.KGW method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.fock.FockLoop.solve_dyson">(momentGW.pbc.uhf.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.pbc.uhf.fock.html#momentGW.pbc.uhf.fock.FockLoop.solve_dyson">(momentGW.pbc.uhf.fock.FockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.gw.KUGW.solve_dyson">(momentGW.pbc.uhf.gw.KUGW method)</a>
+        <li><a href="api/momentGW.pbc.uhf.gw.html#momentGW.pbc.uhf.gw.KUGW.solve_dyson">(momentGW.pbc.uhf.gw.KUGW method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.fock.FockLoop.solve_dyson">(momentGW.uhf.fock.FockLoop method)</a>
+        <li><a href="api/momentGW.uhf.fock.html#momentGW.uhf.fock.FockLoop.solve_dyson">(momentGW.uhf.fock.FockLoop method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.gw.UGW.solve_dyson">(momentGW.uhf.gw.UGW method)</a>
+        <li><a href="api/momentGW.uhf.gw.html#momentGW.uhf.gw.UGW.solve_dyson">(momentGW.uhf.gw.UGW method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.fsgw.fsGW.solver">solver (momentGW.fsgw.fsGW attribute)</a>
+      <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.fsGW.solver">solver (momentGW.fsgw.fsGW attribute)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.fsgw.fsKGW.solver">(momentGW.pbc.fsgw.fsKGW attribute)</a>
+        <li><a href="api/momentGW.pbc.fsgw.html#momentGW.pbc.fsgw.fsKGW.solver">(momentGW.pbc.fsgw.fsKGW attribute)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.qsgw.qsKGW.solver">(momentGW.pbc.qsgw.qsKGW attribute)</a>
+        <li><a href="api/momentGW.pbc.qsgw.html#momentGW.pbc.qsgw.qsKGW.solver">(momentGW.pbc.qsgw.qsKGW attribute)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.fsgw.fsKUGW.solver">(momentGW.pbc.uhf.fsgw.fsKUGW attribute)</a>
+        <li><a href="api/momentGW.pbc.uhf.fsgw.html#momentGW.pbc.uhf.fsgw.fsKUGW.solver">(momentGW.pbc.uhf.fsgw.fsKUGW attribute)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.qsgw.qsKUGW.solver">(momentGW.pbc.uhf.qsgw.qsKUGW attribute)</a>
+        <li><a href="api/momentGW.pbc.uhf.qsgw.html#momentGW.pbc.uhf.qsgw.qsKUGW.solver">(momentGW.pbc.uhf.qsgw.qsKUGW attribute)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.solver">(momentGW.qsgw.qsGW attribute)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.solver">(momentGW.qsgw.qsGW attribute)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.fsgw.fsUGW.solver">(momentGW.uhf.fsgw.fsUGW attribute)</a>
+        <li><a href="api/momentGW.uhf.fsgw.html#momentGW.uhf.fsgw.fsUGW.solver">(momentGW.uhf.fsgw.fsUGW attribute)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.qsgw.qsUGW.solver">(momentGW.uhf.qsgw.qsUGW attribute)</a>
+        <li><a href="api/momentGW.uhf.qsgw.html#momentGW.uhf.qsgw.qsUGW.solver">(momentGW.uhf.qsgw.qsUGW attribute)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.fsgw.fsGW.solver_options">solver_options (momentGW.fsgw.fsGW attribute)</a>
+      <li><a href="api/momentGW.fsgw.html#momentGW.fsgw.fsGW.solver_options">solver_options (momentGW.fsgw.fsGW attribute)</a>
 
       <ul>
-        <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.solver_options">(momentGW.qsgw.qsGW attribute)</a>
+        <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.solver_options">(momentGW.qsgw.qsGW attribute)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.html#momentGW.qsgw.qsGW.srg">srg (momentGW.qsgw.qsGW attribute)</a>
+      <li><a href="api/momentGW.qsgw.html#momentGW.qsgw.qsGW.srg">srg (momentGW.qsgw.qsGW attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.logging.Status">Status (class in momentGW.logging)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.Status">Status (class in momentGW.logging)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -1791,35 +1791,35 @@ <h2 id="S">S</h2>
 <h2 id="T">T</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints.T">T (momentGW.pbc.kpts.KPoints property)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.T">T (momentGW.pbc.kpts.KPoints property)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.logging.Table">Table (class in momentGW.logging)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.Table">Table (class in momentGW.logging)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.base.BaseGW.thc_opts">thc_opts (momentGW.base.BaseGW attribute)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.BaseGW.thc_opts">thc_opts (momentGW.base.BaseGW attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.logging.time">time() (in module momentGW.logging)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.time">time() (in module momentGW.logging)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.util.Timer">Timer (class in momentGW.util)</a>
+      <li><a href="api/momentGW.util.html#momentGW.util.Timer">Timer (class in momentGW.util)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints.tol_decimals">tol_decimals (momentGW.pbc.kpts.KPoints property)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.tol_decimals">tol_decimals (momentGW.pbc.kpts.KPoints property)</a>
 </li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.util.Timer.total">total() (momentGW.util.Timer method)</a>
+      <li><a href="api/momentGW.util.html#momentGW.util.Timer.total">total() (momentGW.util.Timer method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.transform">transform() (momentGW.ints.Integrals method)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.transform">transform() (momentGW.ints.Integrals method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.transform">(momentGW.pbc.ints.KIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.transform">(momentGW.pbc.ints.KIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.thc.KIntegrals.transform">(momentGW.pbc.thc.KIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.thc.html#momentGW.pbc.thc.KIntegrals.transform">(momentGW.pbc.thc.KIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.html#momentGW.thc.Integrals.transform">(momentGW.thc.Integrals method)</a>
+        <li><a href="api/momentGW.thc.html#momentGW.thc.Integrals.transform">(momentGW.thc.Integrals method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.transform">(momentGW.uhf.ints.UIntegrals method)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.transform">(momentGW.uhf.ints.UIntegrals method)</a>
 </li>
       </ul></li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints.translation_vectors">translation_vectors() (momentGW.pbc.kpts.KPoints method)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.translation_vectors">translation_vectors() (momentGW.pbc.kpts.KPoints method)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -1827,23 +1827,23 @@ <h2 id="T">T</h2>
 <h2 id="U">U</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.uhf.html#momentGW.uhf.gw.UGW">UGW (class in momentGW.uhf.gw)</a>
+      <li><a href="api/momentGW.uhf.gw.html#momentGW.uhf.gw.UGW">UGW (class in momentGW.uhf.gw)</a>
 </li>
-      <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals">UIntegrals (class in momentGW.uhf.ints)</a>
+      <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals">UIntegrals (class in momentGW.uhf.ints)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.ints.Integrals.update_coeffs">update_coeffs() (momentGW.ints.Integrals method)</a>
+      <li><a href="api/momentGW.ints.html#momentGW.ints.Integrals.update_coeffs">update_coeffs() (momentGW.ints.Integrals method)</a>
 
       <ul>
-        <li><a href="api/momentGW.pbc.html#momentGW.pbc.ints.KIntegrals.update_coeffs">(momentGW.pbc.ints.KIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.ints.html#momentGW.pbc.ints.KIntegrals.update_coeffs">(momentGW.pbc.ints.KIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.pbc.uhf.html#momentGW.pbc.uhf.ints.KUIntegrals.update_coeffs">(momentGW.pbc.uhf.ints.KUIntegrals method)</a>
+        <li><a href="api/momentGW.pbc.uhf.ints.html#momentGW.pbc.uhf.ints.KUIntegrals.update_coeffs">(momentGW.pbc.uhf.ints.KUIntegrals method)</a>
 </li>
-        <li><a href="api/momentGW.uhf.html#momentGW.uhf.ints.UIntegrals.update_coeffs">(momentGW.uhf.ints.UIntegrals method)</a>
+        <li><a href="api/momentGW.uhf.ints.html#momentGW.uhf.ints.UIntegrals.update_coeffs">(momentGW.uhf.ints.UIntegrals method)</a>
 </li>
       </ul></li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.util.DIIS.update_with_complex_unravel">update_with_complex_unravel() (momentGW.util.DIIS method)</a>
+      <li><a href="api/momentGW.util.html#momentGW.util.DIIS.update_with_complex_unravel">update_with_complex_unravel() (momentGW.util.DIIS method)</a>
 </li>
   </ul></td>
 </tr></table>
@@ -1851,31 +1851,31 @@ <h2 id="U">U</h2>
 <h2 id="W">W</h2>
 <table style="width: 100%" class="indextable genindextable"><tr>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.evgw.evGW.w0">w0 (momentGW.evgw.evGW attribute)</a>
+      <li><a href="api/momentGW.evgw.html#momentGW.evgw.evGW.w0">w0 (momentGW.evgw.evGW attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.logging.warn">warn() (in module momentGW.logging)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.warn">warn() (in module momentGW.logging)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.evgw.evGW.weight_tol">weight_tol (momentGW.evgw.evGW attribute)</a>
+      <li><a href="api/momentGW.evgw.html#momentGW.evgw.evGW.weight_tol">weight_tol (momentGW.evgw.evGW attribute)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.logging.with_comment">with_comment() (in module momentGW.logging)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.with_comment">with_comment() (in module momentGW.logging)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.base.Base.with_df">with_df (momentGW.base.Base property)</a>
+      <li><a href="api/momentGW.base.html#momentGW.base.Base.with_df">with_df (momentGW.base.Base property)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.logging.with_modifiers">with_modifiers() (in module momentGW.logging)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.with_modifiers">with_modifiers() (in module momentGW.logging)</a>
 </li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>
-      <li><a href="api/momentGW.html#momentGW.logging.with_silent">with_silent() (in module momentGW.logging)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.with_silent">with_silent() (in module momentGW.logging)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.logging.with_status">with_status() (in module momentGW.logging)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.with_status">with_status() (in module momentGW.logging)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.logging.with_table">with_table() (in module momentGW.logging)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.with_table">with_table() (in module momentGW.logging)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.logging.with_timer">with_timer() (in module momentGW.logging)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.with_timer">with_timer() (in module momentGW.logging)</a>
 </li>
-      <li><a href="api/momentGW.pbc.html#momentGW.pbc.kpts.KPoints.wrap_around">wrap_around() (momentGW.pbc.kpts.KPoints method)</a>
+      <li><a href="api/momentGW.pbc.kpts.html#momentGW.pbc.kpts.KPoints.wrap_around">wrap_around() (momentGW.pbc.kpts.KPoints method)</a>
 </li>
-      <li><a href="api/momentGW.html#momentGW.logging.write">write() (in module momentGW.logging)</a>
+      <li><a href="api/momentGW.logging.html#momentGW.logging.write">write() (in module momentGW.logging)</a>
 </li>
   </ul></td>
 </tr></table>
diff --git a/index.html b/index.html
index 411c5511..59d2cd8f 100644
--- a/index.html
+++ b/index.html
@@ -36,20 +36,44 @@ <h1>Welcome to momentGW’s documentation!<a class="headerlink" href="#welcome-t
 </div>
 <section id="momentgw">
 <h2>momentGW<a class="headerlink" href="#momentgw" title="Link to this heading">¶</a></h2>
-<p>Implementations of the <em>GW</em> approximation and associated methods, using moment-conserving solutions to the Dyson equation.</p>
-<p>This repository contains the implementation and data for the <a class="reference external" href="https://doi.org/10.1063/5.0143291">paper</a> <em>“A ‘moment-conserving’ reformulation of GW theory”</em>.</p>
+<a class="reference external image-reference" href="https://github.com/BoothGroup/momentGW/actions/workflows/ci.yaml/badge.svg"><img alt="CI" src="https://github.com/BoothGroup/momentGW/actions/workflows/ci.yaml/badge.svg" /></a>
+<a class="reference external image-reference" href="https://img.shields.io/badge/code%20style-black-000000.svg"><img alt="Code style" src="https://img.shields.io/badge/code%20style-black-000000.svg" /></a>
+<p>The <code class="docutils literal notranslate"><span class="pre">momentGW</span></code> code is a Python package for performing calculations within the <em>GW</em> approximation, along with other associated methods, using moment-conserving solutions to the Dyson equation.
+A diverse range of self-consistent schemes are available, along with dTDA and dRPA polarizabilities, unrestricted and/or periodic boundary conditions, tensor hypercontraction, optical excitations, and more.</p>
 <section id="installation">
 <h3>Installation<a class="headerlink" href="#installation" title="Link to this heading">¶</a></h3>
 <p>The <code class="docutils literal notranslate"><span class="pre">momentGW</span></code> package, along with dependencies, can be installed as</p>
-<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">git</span> <span class="n">clone</span> <span class="n">git</span><span class="nd">@github</span><span class="o">.</span><span class="n">com</span><span class="p">:</span><span class="n">BoothGroup</span><span class="o">/</span><span class="n">momentGW</span><span class="o">.</span><span class="n">git</span>
-<span class="n">cd</span> <span class="n">momentGW</span>
-<span class="n">python</span> <span class="o">-</span><span class="n">m</span> <span class="n">pip</span> <span class="n">install</span> <span class="o">.</span> <span class="o">--</span><span class="n">user</span>
+<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>git<span class="w"> </span>clone<span class="w"> </span>https://github.com/BoothGroup/momentGW.git
+<span class="nb">cd</span><span class="w"> </span>momentGW
+python<span class="w"> </span>-m<span class="w"> </span>pip<span class="w"> </span>install<span class="w"> </span>.<span class="w"> </span>--user
 </pre></div>
 </div>
 </section>
 <section id="usage">
 <h3>Usage<a class="headerlink" href="#usage" title="Link to this heading">¶</a></h3>
-<p>The <code class="docutils literal notranslate"><span class="pre">momentGW</span></code> classes behave similarly to other post-mean-field method classes in PySCF. The <code class="docutils literal notranslate"><span class="pre">examples</span></code> directory contains examples for each solver.</p>
+<p>The <code class="docutils literal notranslate"><span class="pre">momentGW</span></code> solvers are built on top of the <a class="reference external" href="https://github.com/pyscf/pyscf">PySCF</a> package, and the classes behave similarly to other post-mean-field method classes in PySCF, e.g.:</p>
+<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span> <span class="nn">pyscf</span> <span class="kn">import</span> <span class="n">gto</span><span class="p">,</span> <span class="n">scf</span>
+<span class="kn">from</span> <span class="nn">momentGW</span> <span class="kn">import</span> <span class="n">GW</span>
+<span class="n">mol</span> <span class="o">=</span> <span class="n">gto</span><span class="o">.</span><span class="n">M</span><span class="p">(</span><span class="n">atom</span><span class="o">=</span><span class="s2">&quot;H 0 0 0; Li 0 0 1.64&quot;</span><span class="p">,</span> <span class="n">basis</span><span class="o">=</span><span class="s2">&quot;6-31g&quot;</span><span class="p">)</span>
+<span class="n">mf</span> <span class="o">=</span> <span class="n">scf</span><span class="o">.</span><span class="n">RHF</span><span class="p">(</span><span class="n">mol</span><span class="p">)</span><span class="o">.</span><span class="n">run</span><span class="p">()</span>
+<span class="n">gw</span> <span class="o">=</span> <span class="n">GW</span><span class="p">(</span><span class="n">mf</span><span class="p">)</span>
+<span class="n">gw</span><span class="o">.</span><span class="n">kernel</span><span class="p">(</span><span class="n">nmom_max</span><span class="o">=</span><span class="mi">3</span><span class="p">)</span>
+</pre></div>
+</div>
+<p>The <code class="docutils literal notranslate"><span class="pre">examples</span></code> directory contains more detailed usage examples.</p>
+</section>
+<section id="publications">
+<h3>Publications<a class="headerlink" href="#publications" title="Link to this heading">¶</a></h3>
+<p>The methods implemented in this package have been described in the following papers:</p>
+<ul class="simple">
+<li><p><a class="reference external" href="https://doi.org/10.1063/5.0143291">*”A ‘moment-conserving’ reformulation of GW theory”*</a></p></li>
+</ul>
+<p>The data presented in the publications can be found in the <code class="docutils literal notranslate"><span class="pre">benchmark</span></code> directory.</p>
+</section>
+<section id="contributing">
+<h3>Contributing<a class="headerlink" href="#contributing" title="Link to this heading">¶</a></h3>
+<p>Contributions are welcome, and can be made by submitting a pull request to the <code class="docutils literal notranslate"><span class="pre">master</span></code> branch.
+The code uses <a class="reference external" href="https://numpydoc.readthedocs.io/en/latest/format.html">NumPy-style docstrings</a> and is formatted using <code class="docutils literal notranslate"><span class="pre">`black</span></code> &lt;<a class="reference external" href="https://black.readthedocs.io/en/stable/">https://black.readthedocs.io/en/stable/</a>&gt;`_, <code class="docutils literal notranslate"><span class="pre">`isort</span></code> &lt;<a class="reference external" href="https://pycqa.github.io/isort/">https://pycqa.github.io/isort/</a>&gt;`_, <code class="docutils literal notranslate"><span class="pre">`ssort</span></code> &lt;<a class="reference external" href="https://github.com/bwhmather/ssort">https://github.com/bwhmather/ssort</a>&gt;`_, and <code class="docutils literal notranslate"><span class="pre">`flake8</span></code> &lt;<a class="reference external" href="https://flake8.pycqa.org/en/latest/">https://flake8.pycqa.org/en/latest/</a>&gt;`_.</p>
 </section>
 </section>
 </section>
diff --git a/objects.inv b/objects.inv
index 1e749b9a..63ba6f12 100644
Binary files a/objects.inv and b/objects.inv differ
diff --git a/py-modindex.html b/py-modindex.html
index e4317df8..e2005906 100644
--- a/py-modindex.html
+++ b/py-modindex.html
@@ -52,52 +52,52 @@ <h1>Python Module Index</h1>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.base"><code class="xref">momentGW.base</code></a></td><td>
+       <a href="api/momentGW.base.html#module-momentGW.base"><code class="xref">momentGW.base</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.bse"><code class="xref">momentGW.bse</code></a></td><td>
+       <a href="api/momentGW.bse.html#module-momentGW.bse"><code class="xref">momentGW.bse</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.energy"><code class="xref">momentGW.energy</code></a></td><td>
+       <a href="api/momentGW.energy.html#module-momentGW.energy"><code class="xref">momentGW.energy</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.evgw"><code class="xref">momentGW.evgw</code></a></td><td>
+       <a href="api/momentGW.evgw.html#module-momentGW.evgw"><code class="xref">momentGW.evgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.fock"><code class="xref">momentGW.fock</code></a></td><td>
+       <a href="api/momentGW.fock.html#module-momentGW.fock"><code class="xref">momentGW.fock</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.fsgw"><code class="xref">momentGW.fsgw</code></a></td><td>
+       <a href="api/momentGW.fsgw.html#module-momentGW.fsgw"><code class="xref">momentGW.fsgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.gw"><code class="xref">momentGW.gw</code></a></td><td>
+       <a href="api/momentGW.gw.html#module-momentGW.gw"><code class="xref">momentGW.gw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.ints"><code class="xref">momentGW.ints</code></a></td><td>
+       <a href="api/momentGW.ints.html#module-momentGW.ints"><code class="xref">momentGW.ints</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.logging"><code class="xref">momentGW.logging</code></a></td><td>
+       <a href="api/momentGW.logging.html#module-momentGW.logging"><code class="xref">momentGW.logging</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.mpi_helper"><code class="xref">momentGW.mpi_helper</code></a></td><td>
+       <a href="api/momentGW.mpi_helper.html#module-momentGW.mpi_helper"><code class="xref">momentGW.mpi_helper</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
@@ -107,62 +107,62 @@ <h1>Python Module Index</h1>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.html#module-momentGW.pbc.base"><code class="xref">momentGW.pbc.base</code></a></td><td>
+       <a href="api/momentGW.pbc.base.html#module-momentGW.pbc.base"><code class="xref">momentGW.pbc.base</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.html#module-momentGW.pbc.evgw"><code class="xref">momentGW.pbc.evgw</code></a></td><td>
+       <a href="api/momentGW.pbc.evgw.html#module-momentGW.pbc.evgw"><code class="xref">momentGW.pbc.evgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.html#module-momentGW.pbc.fock"><code class="xref">momentGW.pbc.fock</code></a></td><td>
+       <a href="api/momentGW.pbc.fock.html#module-momentGW.pbc.fock"><code class="xref">momentGW.pbc.fock</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.html#module-momentGW.pbc.fsgw"><code class="xref">momentGW.pbc.fsgw</code></a></td><td>
+       <a href="api/momentGW.pbc.fsgw.html#module-momentGW.pbc.fsgw"><code class="xref">momentGW.pbc.fsgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.html#module-momentGW.pbc.gw"><code class="xref">momentGW.pbc.gw</code></a></td><td>
+       <a href="api/momentGW.pbc.gw.html#module-momentGW.pbc.gw"><code class="xref">momentGW.pbc.gw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.html#module-momentGW.pbc.ints"><code class="xref">momentGW.pbc.ints</code></a></td><td>
+       <a href="api/momentGW.pbc.ints.html#module-momentGW.pbc.ints"><code class="xref">momentGW.pbc.ints</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.html#module-momentGW.pbc.kpts"><code class="xref">momentGW.pbc.kpts</code></a></td><td>
+       <a href="api/momentGW.pbc.kpts.html#module-momentGW.pbc.kpts"><code class="xref">momentGW.pbc.kpts</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.html#module-momentGW.pbc.qsgw"><code class="xref">momentGW.pbc.qsgw</code></a></td><td>
+       <a href="api/momentGW.pbc.qsgw.html#module-momentGW.pbc.qsgw"><code class="xref">momentGW.pbc.qsgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.html#module-momentGW.pbc.rpa"><code class="xref">momentGW.pbc.rpa</code></a></td><td>
+       <a href="api/momentGW.pbc.rpa.html#module-momentGW.pbc.rpa"><code class="xref">momentGW.pbc.rpa</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.html#module-momentGW.pbc.scgw"><code class="xref">momentGW.pbc.scgw</code></a></td><td>
+       <a href="api/momentGW.pbc.scgw.html#module-momentGW.pbc.scgw"><code class="xref">momentGW.pbc.scgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.html#module-momentGW.pbc.tda"><code class="xref">momentGW.pbc.tda</code></a></td><td>
+       <a href="api/momentGW.pbc.tda.html#module-momentGW.pbc.tda"><code class="xref">momentGW.pbc.tda</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.html#module-momentGW.pbc.thc"><code class="xref">momentGW.pbc.thc</code></a></td><td>
+       <a href="api/momentGW.pbc.thc.html#module-momentGW.pbc.thc"><code class="xref">momentGW.pbc.thc</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
@@ -172,72 +172,72 @@ <h1>Python Module Index</h1>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.base"><code class="xref">momentGW.pbc.uhf.base</code></a></td><td>
+       <a href="api/momentGW.pbc.uhf.base.html#module-momentGW.pbc.uhf.base"><code class="xref">momentGW.pbc.uhf.base</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.evgw"><code class="xref">momentGW.pbc.uhf.evgw</code></a></td><td>
+       <a href="api/momentGW.pbc.uhf.evgw.html#module-momentGW.pbc.uhf.evgw"><code class="xref">momentGW.pbc.uhf.evgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.fock"><code class="xref">momentGW.pbc.uhf.fock</code></a></td><td>
+       <a href="api/momentGW.pbc.uhf.fock.html#module-momentGW.pbc.uhf.fock"><code class="xref">momentGW.pbc.uhf.fock</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.fsgw"><code class="xref">momentGW.pbc.uhf.fsgw</code></a></td><td>
+       <a href="api/momentGW.pbc.uhf.fsgw.html#module-momentGW.pbc.uhf.fsgw"><code class="xref">momentGW.pbc.uhf.fsgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.gw"><code class="xref">momentGW.pbc.uhf.gw</code></a></td><td>
+       <a href="api/momentGW.pbc.uhf.gw.html#module-momentGW.pbc.uhf.gw"><code class="xref">momentGW.pbc.uhf.gw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.ints"><code class="xref">momentGW.pbc.uhf.ints</code></a></td><td>
+       <a href="api/momentGW.pbc.uhf.ints.html#module-momentGW.pbc.uhf.ints"><code class="xref">momentGW.pbc.uhf.ints</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.qsgw"><code class="xref">momentGW.pbc.uhf.qsgw</code></a></td><td>
+       <a href="api/momentGW.pbc.uhf.qsgw.html#module-momentGW.pbc.uhf.qsgw"><code class="xref">momentGW.pbc.uhf.qsgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.scgw"><code class="xref">momentGW.pbc.uhf.scgw</code></a></td><td>
+       <a href="api/momentGW.pbc.uhf.scgw.html#module-momentGW.pbc.uhf.scgw"><code class="xref">momentGW.pbc.uhf.scgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.pbc.uhf.html#module-momentGW.pbc.uhf.tda"><code class="xref">momentGW.pbc.uhf.tda</code></a></td><td>
+       <a href="api/momentGW.pbc.uhf.tda.html#module-momentGW.pbc.uhf.tda"><code class="xref">momentGW.pbc.uhf.tda</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.qsgw"><code class="xref">momentGW.qsgw</code></a></td><td>
+       <a href="api/momentGW.qsgw.html#module-momentGW.qsgw"><code class="xref">momentGW.qsgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.rpa"><code class="xref">momentGW.rpa</code></a></td><td>
+       <a href="api/momentGW.rpa.html#module-momentGW.rpa"><code class="xref">momentGW.rpa</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.scgw"><code class="xref">momentGW.scgw</code></a></td><td>
+       <a href="api/momentGW.scgw.html#module-momentGW.scgw"><code class="xref">momentGW.scgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.tda"><code class="xref">momentGW.tda</code></a></td><td>
+       <a href="api/momentGW.tda.html#module-momentGW.tda"><code class="xref">momentGW.tda</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.thc"><code class="xref">momentGW.thc</code></a></td><td>
+       <a href="api/momentGW.thc.html#module-momentGW.thc"><code class="xref">momentGW.thc</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
@@ -247,57 +247,57 @@ <h1>Python Module Index</h1>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.uhf.html#module-momentGW.uhf.base"><code class="xref">momentGW.uhf.base</code></a></td><td>
+       <a href="api/momentGW.uhf.base.html#module-momentGW.uhf.base"><code class="xref">momentGW.uhf.base</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.uhf.html#module-momentGW.uhf.evgw"><code class="xref">momentGW.uhf.evgw</code></a></td><td>
+       <a href="api/momentGW.uhf.evgw.html#module-momentGW.uhf.evgw"><code class="xref">momentGW.uhf.evgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.uhf.html#module-momentGW.uhf.fock"><code class="xref">momentGW.uhf.fock</code></a></td><td>
+       <a href="api/momentGW.uhf.fock.html#module-momentGW.uhf.fock"><code class="xref">momentGW.uhf.fock</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.uhf.html#module-momentGW.uhf.fsgw"><code class="xref">momentGW.uhf.fsgw</code></a></td><td>
+       <a href="api/momentGW.uhf.fsgw.html#module-momentGW.uhf.fsgw"><code class="xref">momentGW.uhf.fsgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.uhf.html#module-momentGW.uhf.gw"><code class="xref">momentGW.uhf.gw</code></a></td><td>
+       <a href="api/momentGW.uhf.gw.html#module-momentGW.uhf.gw"><code class="xref">momentGW.uhf.gw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.uhf.html#module-momentGW.uhf.ints"><code class="xref">momentGW.uhf.ints</code></a></td><td>
+       <a href="api/momentGW.uhf.ints.html#module-momentGW.uhf.ints"><code class="xref">momentGW.uhf.ints</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.uhf.html#module-momentGW.uhf.qsgw"><code class="xref">momentGW.uhf.qsgw</code></a></td><td>
+       <a href="api/momentGW.uhf.qsgw.html#module-momentGW.uhf.qsgw"><code class="xref">momentGW.uhf.qsgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.uhf.html#module-momentGW.uhf.rpa"><code class="xref">momentGW.uhf.rpa</code></a></td><td>
+       <a href="api/momentGW.uhf.rpa.html#module-momentGW.uhf.rpa"><code class="xref">momentGW.uhf.rpa</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.uhf.html#module-momentGW.uhf.scgw"><code class="xref">momentGW.uhf.scgw</code></a></td><td>
+       <a href="api/momentGW.uhf.scgw.html#module-momentGW.uhf.scgw"><code class="xref">momentGW.uhf.scgw</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.uhf.html#module-momentGW.uhf.tda"><code class="xref">momentGW.uhf.tda</code></a></td><td>
+       <a href="api/momentGW.uhf.tda.html#module-momentGW.uhf.tda"><code class="xref">momentGW.uhf.tda</code></a></td><td>
        <em></em></td></tr>
      <tr class="cg-1">
        <td></td>
        <td>&#160;&#160;&#160;
-       <a href="api/momentGW.html#module-momentGW.util"><code class="xref">momentGW.util</code></a></td><td>
+       <a href="api/momentGW.util.html#module-momentGW.util"><code class="xref">momentGW.util</code></a></td><td>
        <em></em></td></tr>
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diff --git a/searchindex.js b/searchindex.js
index 768466bf..6f0300b0 100644
--- a/searchindex.js
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"momentGW.rpa.dRPA.build_dd_moments"]], "build_dd_moments() (momentgw.tda.dtda method)": [[2, "momentGW.tda.dTDA.build_dd_moments"]], "build_dd_moments() (momentgw.thc.dtda method)": [[2, "momentGW.thc.dTDA.build_dd_moments"]], "build_dd_moments_exact() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.build_dd_moments_exact"]], "build_dp_moments() (momentgw.bse.bse method)": [[2, "momentGW.bse.BSE.build_dp_moments"]], "build_dp_moments() (momentgw.bse.cpbse method)": [[2, "momentGW.bse.cpBSE.build_dp_moments"]], "build_dp_moments() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.build_dp_moments"]], "build_dp_moments() (momentgw.tda.dtda method)": [[2, "momentGW.tda.dTDA.build_dp_moments"]], "build_matvec() (momentgw.bse.bse method)": [[2, "momentGW.bse.BSE.build_matvec"]], "build_se_moments() (momentgw.base.basegw method)": [[2, "momentGW.base.BaseGW.build_se_moments"]], "build_se_moments() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.build_se_moments"]], "build_se_moments() (momentgw.tda.dtda method)": [[2, "momentGW.tda.dTDA.build_se_moments"]], "build_se_moments() (momentgw.thc.dtda method)": [[2, "momentGW.thc.dTDA.build_se_moments"]], "build_se_static() (momentgw.base.basegw method)": [[2, "momentGW.base.BaseGW.build_se_static"]], "build_se_static() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.build_se_static"]], "build_static_potential() (momentgw.qsgw.qsgw method)": [[2, "momentGW.qsgw.qsGW.build_static_potential"]], "check_convergence() (momentgw.evgw.evgw method)": [[2, "momentGW.evgw.evGW.check_convergence"]], "check_convergence() (momentgw.fsgw.fsgw method)": [[2, "momentGW.fsgw.fsGW.check_convergence"]], "check_convergence() (momentgw.qsgw.qsgw method)": [[2, "momentGW.qsgw.qsGW.check_convergence"]], "coll (momentgw.thc.integrals property)": [[2, "momentGW.thc.Integrals.coll"]], "compression (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.compression"]], "compression_tol (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.compression_tol"]], "conv_logical() (momentgw.evgw.evgw method)": [[2, "momentGW.evgw.evGW.conv_logical"]], "conv_logical() (momentgw.fsgw.fsgw method)": [[2, "momentGW.fsgw.fsGW.conv_logical"]], "conv_logical() (momentgw.qsgw.qsgw method)": [[2, "momentGW.qsgw.qsGW.conv_logical"]], "conv_tol (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.conv_tol"]], "conv_tol (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.conv_tol"]], "conv_tol (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.conv_tol"]], "conv_tol_moms (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.conv_tol_moms"]], "conv_tol_moms (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.conv_tol_moms"]], "conv_tol_moms (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.conv_tol_moms"]], "conv_tol_nelec (momentgw.fock.basefockloop attribute)": [[2, "momentGW.fock.BaseFockLoop.conv_tol_nelec"]], "conv_tol_qp (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.conv_tol_qp"]], "conv_tol_rdm1 (momentgw.fock.basefockloop attribute)": [[2, "momentGW.fock.BaseFockLoop.conv_tol_rdm1"]], "convolve() (momentgw.tda.dtda method)": [[2, "momentGW.tda.dTDA.convolve"]], "cou (momentgw.thc.integrals property)": [[2, "momentGW.thc.Integrals.cou"]], "cou (momentgw.thc.dtda property)": [[2, "momentGW.thc.dTDA.cou"]], "cpbse (class in momentgw.bse)": [[2, "momentGW.bse.cpBSE"]], "drpa (class in momentgw.rpa)": [[2, "momentGW.rpa.dRPA"]], "dtda (class in momentgw.tda)": [[2, "momentGW.tda.dTDA"]], "dtda (class in momentgw.thc)": [[2, "momentGW.thc.dTDA"]], "damping (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.damping"]], "damping (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.damping"]], "damping (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.damping"]], "diagonal_se (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.diagonal_se"]], "diis_space (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.diis_space"]], "diis_space (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.diis_space"]], "diis_space (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.diis_space"]], "diis_space_qp (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.diis_space_qp"]], "dtype (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.dtype"]], "dump_times() (in module momentgw.logging)": [[2, "momentGW.logging.dump_times"]], "einsum() (in module momentgw.util)": [[2, "momentGW.util.einsum"]], "energy_gm() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.energy_gm"]], "energy_hf() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.energy_hf"]], "energy_nuc() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.energy_nuc"]], "estimate_error_clencur() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.estimate_error_clencur"]], "eta (momentgw.bse.cpbse attribute)": [[2, "momentGW.bse.cpBSE.eta"]], "eta (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.eta"]], "evgw (class in momentgw.evgw)": [[2, "momentGW.evgw.evGW"]], "eval_diag_main_integral() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.eval_diag_main_integral"]], "eval_diag_offset_integral() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.eval_diag_offset_integral"]], "eval_main_integral() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.eval_main_integral"]], "eval_offset_integral() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.eval_offset_integral"]], "excitation (momentgw.bse.bse attribute)": [[2, "momentGW.bse.BSE.excitation"]], "extrapolate() (momentgw.util.diis method)": [[2, "momentGW.util.DIIS.extrapolate"]], "fock_diis_min_space (momentgw.fock.basefockloop attribute)": [[2, "momentGW.fock.BaseFockLoop.fock_diis_min_space"]], "fock_diis_space (momentgw.fock.basefockloop attribute)": [[2, "momentGW.fock.BaseFockLoop.fock_diis_space"]], "fock_loop (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.fock_loop"]], "fock_loop (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.fock_loop"]], "fock_opts (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.fock_opts"]], "format_time() (momentgw.util.timer static method)": [[2, "momentGW.util.Timer.format_time"]], "fsgw (class in momentgw.fsgw)": [[2, "momentGW.fsgw.fsGW"]], "g0 (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.g0"]], "galitskii_migdal() (in module momentgw.energy)": [[2, "momentGW.energy.galitskii_migdal"]], "galitskii_migdal_g0() (in module momentgw.energy)": [[2, "momentGW.energy.galitskii_migdal_g0"]], "gen_clencur_quad_inf() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.gen_clencur_quad_inf"]], "gen_gausslag_quad_semiinf() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.gen_gausslag_quad_semiinf"]], "get_compression_metric() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_compression_metric"]], "get_compression_metric() (momentgw.thc.integrals method)": [[2, "momentGW.thc.Integrals.get_compression_metric"]], "get_fock() (momentgw.fock.basefockloop method)": [[2, "momentGW.fock.BaseFockLoop.get_fock"]], "get_fock() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_fock"]], "get_j() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_j"]], "get_j() (momentgw.thc.integrals method)": [[2, "momentGW.thc.Integrals.get_j"]], "get_jk() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_jk"]], "get_k() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_k"]], "get_k() (momentgw.thc.integrals method)": [[2, "momentGW.thc.Integrals.get_k"]], "get_optimal_quad() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.get_optimal_quad"]], "get_veff() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_veff"]], "grid (momentgw.bse.cpbse attribute)": [[2, "momentGW.bse.cpBSE.grid"]], "h1e (momentgw.fock.basefockloop property)": [[2, "momentGW.fock.BaseFockLoop.h1e"]], "hartree_fock() (in module momentgw.energy)": [[2, "momentGW.energy.hartree_fock"]], "has_fock_loop (momentgw.base.basegw property)": [[2, "momentGW.base.BaseGW.has_fock_loop"]], "has_fock_loop (momentgw.qsgw.qsgw property)": [[2, "momentGW.qsgw.qsGW.has_fock_loop"]], "import_thc_components() (momentgw.thc.integrals method)": [[2, "momentGW.thc.Integrals.import_thc_components"]], "init_gf() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.init_gf"]], "init_logging() (in module momentgw.logging)": [[2, "momentGW.logging.init_logging"]], "integrate() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.integrate"]], "is_bare (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.is_bare"]], "kernel() (in module momentgw.bse)": [[2, "momentGW.bse.kernel"]], "kernel() (in module momentgw.evgw)": [[2, "momentGW.evgw.kernel"]], "kernel() (in module momentgw.fsgw)": [[2, "momentGW.fsgw.kernel"]], "kernel() (in module momentgw.gw)": [[2, "momentGW.gw.kernel"]], "kernel() (in module momentgw.qsgw)": [[2, "momentGW.qsgw.kernel"]], "kernel() (in module momentgw.scgw)": [[2, "momentGW.scgw.kernel"]], "kernel() (momentgw.base.base method)": [[2, "momentGW.base.Base.kernel"]], "kernel() (momentgw.base.basegw method)": [[2, "momentGW.base.BaseGW.kernel"]], "kernel() (momentgw.bse.bse method)": [[2, "momentGW.bse.BSE.kernel"]], "kernel() (momentgw.fock.fockloop method)": [[2, "momentGW.fock.FockLoop.kernel"]], "kernel() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.kernel"]], "kernel() (momentgw.tda.dtda method)": [[2, "momentGW.tda.dTDA.kernel"]], "lap() (momentgw.util.timer method)": [[2, "momentGW.util.Timer.lap"]], "list_union() (in module momentgw.util)": [[2, "momentGW.util.list_union"]], "make_rdm1() (momentgw.fock.basefockloop method)": [[2, "momentGW.fock.BaseFockLoop.make_rdm1"]], "make_rdm1() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.make_rdm1"]], "max_cycle (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.max_cycle"]], "max_cycle (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.max_cycle"]], "max_cycle (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.max_cycle"]], "max_cycle_inner (momentgw.fock.basefockloop attribute)": [[2, "momentGW.fock.BaseFockLoop.max_cycle_inner"]], "max_cycle_outer (momentgw.fock.basefockloop attribute)": [[2, "momentGW.fock.BaseFockLoop.max_cycle_outer"]], "max_cycle_qp (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.max_cycle_qp"]], "minimize_chempot() (in module momentgw.fock)": [[2, "momentGW.fock.minimize_chempot"]], "mo_coeff (momentgw.base.base property)": [[2, "momentGW.base.Base.mo_coeff"]], "mo_coeff (momentgw.fock.basefockloop property)": [[2, "momentGW.fock.BaseFockLoop.mo_coeff"]], "mo_coeff_g (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.mo_coeff_g"]], "mo_coeff_w (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.mo_coeff_w"]], "mo_coeff_with_frozen (momentgw.base.base property)": [[2, "momentGW.base.Base.mo_coeff_with_frozen"]], "mo_energy (momentgw.base.base property)": [[2, "momentGW.base.Base.mo_energy"]], "mo_energy_with_frozen (momentgw.base.base property)": [[2, "momentGW.base.Base.mo_energy_with_frozen"]], "mo_occ (momentgw.base.base property)": [[2, "momentGW.base.Base.mo_occ"]], "mo_occ_w (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.mo_occ_w"]], "mo_occ_with_frozen (momentgw.base.base property)": [[2, "momentGW.base.Base.mo_occ_with_frozen"]], "module": [[2, "module-momentGW"], [2, "module-momentGW.base"], [2, "module-momentGW.bse"], [2, "module-momentGW.energy"], [2, "module-momentGW.evgw"], [2, "module-momentGW.fock"], [2, "module-momentGW.fsgw"], [2, "module-momentGW.gw"], [2, "module-momentGW.ints"], [2, "module-momentGW.logging"], [2, "module-momentGW.mpi_helper"], [2, "module-momentGW.qsgw"], [2, "module-momentGW.rpa"], [2, "module-momentGW.scgw"], [2, "module-momentGW.tda"], [2, "module-momentGW.thc"], [2, "module-momentGW.util"], [3, "module-momentGW.pbc"], [3, "module-momentGW.pbc.base"], [3, "module-momentGW.pbc.evgw"], [3, "module-momentGW.pbc.fock"], [3, "module-momentGW.pbc.fsgw"], [3, "module-momentGW.pbc.gw"], [3, "module-momentGW.pbc.ints"], [3, "module-momentGW.pbc.kpts"], [3, "module-momentGW.pbc.qsgw"], [3, "module-momentGW.pbc.rpa"], [3, "module-momentGW.pbc.scgw"], [3, "module-momentGW.pbc.tda"], [3, "module-momentGW.pbc.thc"], [4, "module-momentGW.pbc.uhf"], [4, "module-momentGW.pbc.uhf.base"], [4, "module-momentGW.pbc.uhf.evgw"], [4, "module-momentGW.pbc.uhf.fock"], [4, "module-momentGW.pbc.uhf.fsgw"], [4, "module-momentGW.pbc.uhf.gw"], [4, "module-momentGW.pbc.uhf.ints"], [4, "module-momentGW.pbc.uhf.qsgw"], [4, "module-momentGW.pbc.uhf.scgw"], [4, "module-momentGW.pbc.uhf.tda"], [5, "module-momentGW.uhf"], [5, "module-momentGW.uhf.base"], [5, "module-momentGW.uhf.evgw"], [5, "module-momentGW.uhf.fock"], [5, "module-momentGW.uhf.fsgw"], [5, "module-momentGW.uhf.gw"], [5, "module-momentGW.uhf.ints"], [5, "module-momentGW.uhf.qsgw"], [5, "module-momentGW.uhf.rpa"], [5, "module-momentGW.uhf.scgw"], [5, "module-momentGW.uhf.tda"]], "mol (momentgw.base.base property)": [[2, "momentGW.base.Base.mol"]], "momentgw": [[2, "module-momentGW"]], "momentgw.base": [[2, "module-momentGW.base"]], "momentgw.bse": [[2, "module-momentGW.bse"]], "momentgw.energy": [[2, "module-momentGW.energy"]], "momentgw.evgw": [[2, "module-momentGW.evgw"]], "momentgw.fock": [[2, "module-momentGW.fock"]], "momentgw.fsgw": [[2, "module-momentGW.fsgw"]], "momentgw.gw": [[2, "module-momentGW.gw"]], "momentgw.ints": [[2, "module-momentGW.ints"]], "momentgw.logging": [[2, "module-momentGW.logging"]], "momentgw.mpi_helper": [[2, "module-momentGW.mpi_helper"]], "momentgw.qsgw": [[2, "module-momentGW.qsgw"]], "momentgw.rpa": [[2, "module-momentGW.rpa"]], "momentgw.scgw": [[2, "module-momentGW.scgw"]], "momentgw.tda": [[2, "module-momentGW.tda"]], "momentgw.thc": [[2, "module-momentGW.thc"]], "momentgw.util": [[2, "module-momentGW.util"]], "moment_error() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.moment_error"]], "mpi_size() (momentgw.tda.dtda method)": [[2, "momentGW.tda.dTDA.mpi_size"]], "mpi_slice() (momentgw.tda.dtda method)": [[2, "momentGW.tda.dTDA.mpi_slice"]], "name (momentgw.base.basegw property)": [[2, "momentGW.base.BaseGW.name"]], "name (momentgw.bse.bse property)": [[2, "momentGW.bse.BSE.name"]], "name (momentgw.bse.cpbse property)": [[2, "momentGW.bse.cpBSE.name"]], "name (momentgw.evgw.evgw property)": [[2, "momentGW.evgw.evGW.name"]], "name (momentgw.fsgw.fsgw property)": [[2, "momentGW.fsgw.fsGW.name"]], "name (momentgw.gw.gw property)": [[2, "momentGW.gw.GW.name"]], "name (momentgw.qsgw.qsgw property)": [[2, "momentGW.qsgw.qsGW.name"]], "name (momentgw.scgw.scgw property)": [[2, "momentGW.scgw.scGW.name"]], "nao (momentgw.base.base property)": [[2, "momentGW.base.Base.nao"]], "nao (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nao"]], "naux (momentgw.fock.fockloop property)": [[2, "momentGW.fock.FockLoop.naux"]], "naux (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.naux"]], "naux (momentgw.tda.dtda property)": [[2, "momentGW.tda.dTDA.naux"]], "naux_full (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.naux_full"]], "nelec (momentgw.fock.fockloop property)": [[2, "momentGW.fock.FockLoop.nelec"]], "nmo (momentgw.base.base property)": [[2, "momentGW.base.Base.nmo"]], "nmo (momentgw.fock.basefockloop property)": [[2, "momentGW.fock.BaseFockLoop.nmo"]], "nmo (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nmo"]], "nmo (momentgw.tda.dtda property)": [[2, "momentGW.tda.dTDA.nmo"]], "nmo_g (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nmo_g"]], "nmo_w (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nmo_w"]], "nocc (momentgw.base.base property)": [[2, "momentGW.base.Base.nocc"]], "nocc (momentgw.fock.basefockloop property)": [[2, "momentGW.fock.BaseFockLoop.nocc"]], "nocc (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nocc"]], "nocc_w (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nocc_w"]], "nov (momentgw.tda.dtda property)": [[2, "momentGW.tda.dTDA.nov"]], "npoints (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.npoints"]], "nqmo (momentgw.fock.fockloop property)": [[2, "momentGW.fock.FockLoop.nqmo"]], "nvir (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nvir"]], "nvir_w (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nvir_w"]], "optimise_chempot (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.optimise_chempot"]], "optimise_chempot (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.optimise_chempot"]], "optimise_main_quad() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.optimise_main_quad"]], "optimise_offset_quad() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.optimise_offset_quad"]], "patch_df_loop() (in module momentgw.ints)": [[2, "momentGW.ints.patch_df_loop"]], "polarizability (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.polarizability"]], "polarizability (momentgw.bse.bse attribute)": [[2, "momentGW.bse.BSE.polarizability"]], "prange() (in module momentgw.mpi_helper)": [[2, "momentGW.mpi_helper.prange"]], "project_basis() (momentgw.fsgw.fsgw static method)": [[2, "momentGW.fsgw.fsGW.project_basis"]], "project_basis() (momentgw.qsgw.qsgw static method)": [[2, "momentGW.qsgw.qsGW.project_basis"]], "qp_energy (momentgw.base.basegw property)": [[2, "momentGW.base.BaseGW.qp_energy"]], "qsgw (class in momentgw.qsgw)": [[2, "momentGW.qsgw.qsGW"]], "rate() (in module momentgw.logging)": [[2, "momentGW.logging.rate"]], "remove_unphysical_poles() (momentgw.evgw.evgw method)": [[2, "momentGW.evgw.evGW.remove_unphysical_poles"]], "require_compression_metric() (in module momentgw.ints)": [[2, "momentGW.ints.require_compression_metric"]], "rescale_quad() (momentgw.rpa.drpa static method)": [[2, "momentGW.rpa.dRPA.rescale_quad"]], "run() (momentgw.base.base method)": [[2, "momentGW.base.Base.run"]], "scgw (class in momentgw.scgw)": [[2, "momentGW.scgw.scGW"]], "scale (momentgw.bse.cpbse attribute)": [[2, "momentGW.bse.cpBSE.scale"]], "search_chempot() (in module momentgw.fock)": [[2, "momentGW.fock.search_chempot"]], "search_chempot() (momentgw.fock.basefockloop method)": [[2, "momentGW.fock.BaseFockLoop.search_chempot"]], "search_chempot() (momentgw.fock.fockloop method)": [[2, "momentGW.fock.FockLoop.search_chempot"]], "self_energy_to_moments() (momentgw.fsgw.fsgw static method)": [[2, "momentGW.fsgw.fsGW.self_energy_to_moments"]], "self_energy_to_moments() (momentgw.qsgw.qsgw static method)": [[2, "momentGW.qsgw.qsGW.self_energy_to_moments"]], "solve_bse() (momentgw.bse.bse method)": [[2, "momentGW.bse.BSE.solve_bse"]], "solve_bse() (momentgw.bse.cpbse method)": [[2, "momentGW.bse.cpBSE.solve_bse"]], "solve_dyson() (momentgw.base.basegw method)": [[2, "momentGW.base.BaseGW.solve_dyson"]], "solve_dyson() (momentgw.fock.basefockloop method)": [[2, "momentGW.fock.BaseFockLoop.solve_dyson"]], "solve_dyson() (momentgw.fock.fockloop method)": [[2, "momentGW.fock.FockLoop.solve_dyson"]], "solve_dyson() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.solve_dyson"]], "solver (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.solver"]], "solver (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.solver"]], "solver_options (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.solver_options"]], "solver_options (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.solver_options"]], "srg (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.srg"]], "thc_opts (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.thc_opts"]], "time() (in module momentgw.logging)": [[2, "momentGW.logging.time"]], "total() (momentgw.util.timer method)": [[2, "momentGW.util.Timer.total"]], "transform() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.transform"]], "transform() (momentgw.thc.integrals method)": [[2, "momentGW.thc.Integrals.transform"]], "update_coeffs() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.update_coeffs"]], "update_with_complex_unravel() (momentgw.util.diis method)": [[2, "momentGW.util.DIIS.update_with_complex_unravel"]], "w0 (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.w0"]], "warn() (in module momentgw.logging)": [[2, "momentGW.logging.warn"]], "weight_tol (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.weight_tol"]], "with_comment() (in module momentgw.logging)": [[2, "momentGW.logging.with_comment"]], "with_df (momentgw.base.base property)": [[2, "momentGW.base.Base.with_df"]], "with_modifiers() (in module momentgw.logging)": [[2, "momentGW.logging.with_modifiers"]], "with_silent() (in module momentgw.logging)": [[2, "momentGW.logging.with_silent"]], "with_status() (in module momentgw.logging)": [[2, "momentGW.logging.with_status"]], "with_table() (in module momentgw.logging)": [[2, "momentGW.logging.with_table"]], "with_timer() (in module momentgw.logging)": [[2, "momentGW.logging.with_timer"]], "write() (in module momentgw.logging)": [[2, "momentGW.logging.write"]], "basekgw (class in momentgw.pbc.base)": [[3, "momentGW.pbc.base.BaseKGW"]], "fockloop (class in momentgw.pbc.fock)": [[3, "momentGW.pbc.fock.FockLoop"]], "kgw (class in momentgw.pbc.gw)": [[3, "momentGW.pbc.gw.KGW"]], "kintegrals (class in momentgw.pbc.ints)": [[3, "momentGW.pbc.ints.KIntegrals"]], "kintegrals (class in momentgw.pbc.thc)": [[3, "momentGW.pbc.thc.KIntegrals"]], "kpoints (class in momentgw.pbc.kpts)": [[3, "momentGW.pbc.kpts.KPoints"]], "lai (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.Lai"]], "t (momentgw.pbc.kpts.kpoints property)": [[3, "momentGW.pbc.kpts.KPoints.T"]], "allow_single_kpt() (in module momentgw.pbc.kpts)": [[3, "momentGW.pbc.kpts.allow_single_kpt"]], "ao2mo() (momentgw.pbc.gw.kgw method)": [[3, "momentGW.pbc.gw.KGW.ao2mo"]], "auxiliary_shift() (momentgw.pbc.fock.fockloop method)": [[3, "momentGW.pbc.fock.FockLoop.auxiliary_shift"]], "build_dd_moments() (momentgw.pbc.rpa.drpa method)": [[3, "momentGW.pbc.rpa.dRPA.build_dd_moments"]], "build_dd_moments() (momentgw.pbc.tda.dtda method)": [[3, "momentGW.pbc.tda.dTDA.build_dd_moments"]], "build_dd_moments() (momentgw.pbc.thc.dtda method)": [[3, "momentGW.pbc.thc.dTDA.build_dd_moments"]], "build_se_moments() (momentgw.pbc.gw.kgw method)": [[3, "momentGW.pbc.gw.KGW.build_se_moments"]], "build_se_moments() (momentgw.pbc.tda.dtda method)": [[3, "momentGW.pbc.tda.dTDA.build_se_moments"]], "build_se_moments() (momentgw.pbc.thc.dtda method)": [[3, "momentGW.pbc.thc.dTDA.build_se_moments"]], "build_se_static() (momentgw.pbc.gw.kgw method)": [[3, "momentGW.pbc.gw.KGW.build_se_static"]], "build_static_potential() (momentgw.pbc.qsgw.qskgw method)": [[3, "momentGW.pbc.qsgw.qsKGW.build_static_potential"]], "cell (momentgw.pbc.base.basekgw property)": [[3, "momentGW.pbc.base.BaseKGW.cell"]], "check_convergence() (momentgw.pbc.evgw.evkgw method)": [[3, "momentGW.pbc.evgw.evKGW.check_convergence"]], "check_convergence() (momentgw.pbc.fsgw.fskgw method)": [[3, "momentGW.pbc.fsgw.fsKGW.check_convergence"]], "check_convergence() (momentgw.pbc.qsgw.qskgw method)": [[3, "momentGW.pbc.qsgw.qsKGW.check_convergence"]], "check_convergence() (momentgw.pbc.scgw.sckgw method)": [[3, "momentGW.pbc.scgw.scKGW.check_convergence"]], "compression (momentgw.pbc.base.basekgw attribute)": [[3, "momentGW.pbc.base.BaseKGW.compression"]], "conserve() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.conserve"]], "convolve() (momentgw.pbc.tda.dtda method)": [[3, "momentGW.pbc.tda.dTDA.convolve"]], "drpa (class in momentgw.pbc.rpa)": [[3, "momentGW.pbc.rpa.dRPA"]], "dtda (class in momentgw.pbc.tda)": [[3, "momentGW.pbc.tda.dTDA"]], "dtda (class in momentgw.pbc.thc)": [[3, "momentGW.pbc.thc.dTDA"]], "energy_gm() (momentgw.pbc.gw.kgw method)": [[3, "momentGW.pbc.gw.KGW.energy_gm"]], "energy_hf() (momentgw.pbc.gw.kgw method)": [[3, "momentGW.pbc.gw.KGW.energy_hf"]], "evkgw (class in momentgw.pbc.evgw)": [[3, "momentGW.pbc.evgw.evKGW"]], "eval_diag_main_integral() (momentgw.pbc.rpa.drpa method)": [[3, "momentGW.pbc.rpa.dRPA.eval_diag_main_integral"]], "eval_diag_offset_integral() (momentgw.pbc.rpa.drpa method)": [[3, "momentGW.pbc.rpa.dRPA.eval_diag_offset_integral"]], "eval_main_integral() (momentgw.pbc.rpa.drpa method)": [[3, "momentGW.pbc.rpa.dRPA.eval_main_integral"]], "eval_offset_integral() (momentgw.pbc.rpa.drpa method)": [[3, "momentGW.pbc.rpa.dRPA.eval_offset_integral"]], "fc (momentgw.pbc.base.basekgw attribute)": [[3, "momentGW.pbc.base.BaseKGW.fc"]], "fskgw (class in momentgw.pbc.fsgw)": [[3, "momentGW.pbc.fsgw.fsKGW"]], "get_abs_kpts() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.get_abs_kpts"]], "get_cderi_from_thc() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_cderi_from_thc"]], "get_compression_metric() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_compression_metric"]], "get_ewald() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_ewald"]], "get_fock() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_fock"]], "get_j() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_j"]], "get_j() (momentgw.pbc.thc.kintegrals method)": [[3, "momentGW.pbc.thc.KIntegrals.get_j"]], "get_jk() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_jk"]], "get_k() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_k"]], "get_k() (momentgw.pbc.thc.kintegrals method)": [[3, "momentGW.pbc.thc.KIntegrals.get_k"]], "get_nmo() (momentgw.pbc.base.basekgw method)": [[3, "momentGW.pbc.base.BaseKGW.get_nmo"]], "get_nocc() (momentgw.pbc.base.basekgw method)": [[3, "momentGW.pbc.base.BaseKGW.get_nocc"]], "get_scaled_kpts() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.get_scaled_kpts"]], "get_veff() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_veff"]], "hash_kpts() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.hash_kpts"]], "import_thc_components() (momentgw.pbc.thc.kintegrals method)": [[3, "momentGW.pbc.thc.KIntegrals.import_thc_components"]], "index() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.index"]], "init_gf() (momentgw.pbc.gw.kgw method)": [[3, "momentGW.pbc.gw.KGW.init_gf"]], "integrate() (momentgw.pbc.rpa.drpa method)": [[3, "momentGW.pbc.rpa.dRPA.integrate"]], "interpolate() (momentgw.pbc.gw.kgw method)": [[3, "momentGW.pbc.gw.KGW.interpolate"]], "interpolate() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.interpolate"]], "is_zero() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.is_zero"]], "kernel() (momentgw.pbc.fock.fockloop method)": [[3, "momentGW.pbc.fock.FockLoop.kernel"]], "kernel() (momentgw.pbc.gw.kgw method)": [[3, "momentGW.pbc.gw.KGW.kernel"]], "kernel() (momentgw.pbc.tda.dtda method)": [[3, "momentGW.pbc.tda.dTDA.kernel"]], "kmesh (momentgw.pbc.kpts.kpoints property)": [[3, "momentGW.pbc.kpts.KPoints.kmesh"]], "kpts (momentgw.pbc.base.basekgw property)": [[3, "momentGW.pbc.base.BaseKGW.kpts"]], "kpts (momentgw.pbc.fock.fockloop property)": [[3, "momentGW.pbc.fock.FockLoop.kpts"]], "kpts (momentgw.pbc.tda.dtda property)": [[3, "momentGW.pbc.tda.dTDA.kpts"]], "loop() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.loop"]], "loop_size() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.loop_size"]], "madelung (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.madelung"]], "make_rdm1() (momentgw.pbc.gw.kgw method)": [[3, "momentGW.pbc.gw.KGW.make_rdm1"]], "member() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.member"]], "minimize_chempot() (in module momentgw.pbc.fock)": [[3, "momentGW.pbc.fock.minimize_chempot"]], "mol (momentgw.pbc.base.basekgw property)": [[3, "momentGW.pbc.base.BaseKGW.mol"]], "momentgw.pbc": [[3, "module-momentGW.pbc"]], "momentgw.pbc.base": [[3, "module-momentGW.pbc.base"]], "momentgw.pbc.evgw": [[3, "module-momentGW.pbc.evgw"]], "momentgw.pbc.fock": [[3, "module-momentGW.pbc.fock"]], "momentgw.pbc.fsgw": [[3, "module-momentGW.pbc.fsgw"]], "momentgw.pbc.gw": [[3, "module-momentGW.pbc.gw"]], "momentgw.pbc.ints": [[3, "module-momentGW.pbc.ints"]], "momentgw.pbc.kpts": [[3, "module-momentGW.pbc.kpts"]], "momentgw.pbc.qsgw": [[3, "module-momentGW.pbc.qsgw"]], "momentgw.pbc.rpa": [[3, "module-momentGW.pbc.rpa"]], "momentgw.pbc.scgw": [[3, "module-momentGW.pbc.scgw"]], "momentgw.pbc.tda": [[3, "module-momentGW.pbc.tda"]], "momentgw.pbc.thc": [[3, "module-momentGW.pbc.thc"]], "name (momentgw.pbc.evgw.evkgw property)": [[3, "momentGW.pbc.evgw.evKGW.name"]], "name (momentgw.pbc.fsgw.fskgw property)": [[3, "momentGW.pbc.fsgw.fsKGW.name"]], "name (momentgw.pbc.gw.kgw property)": [[3, "momentGW.pbc.gw.KGW.name"]], "name (momentgw.pbc.qsgw.qskgw property)": [[3, "momentGW.pbc.qsgw.qsKGW.name"]], "name (momentgw.pbc.scgw.sckgw property)": [[3, "momentGW.pbc.scgw.scKGW.name"]], "naux (momentgw.pbc.fock.fockloop property)": [[3, "momentGW.pbc.fock.FockLoop.naux"]], "naux (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.naux"]], "naux (momentgw.pbc.thc.kintegrals property)": [[3, "momentGW.pbc.thc.KIntegrals.naux"]], "naux_full (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.naux_full"]], "nkpts (momentgw.pbc.base.basekgw property)": [[3, "momentGW.pbc.base.BaseKGW.nkpts"]], "nkpts (momentgw.pbc.tda.dtda property)": [[3, "momentGW.pbc.tda.dTDA.nkpts"]], "nkpts (momentgw.pbc.thc.kintegrals property)": [[3, "momentGW.pbc.thc.KIntegrals.nkpts"]], "nmo (momentgw.pbc.base.basekgw property)": [[3, "momentGW.pbc.base.BaseKGW.nmo"]], "nmo (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.nmo"]], "nmo_g (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.nmo_g"]], "nmo_w (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.nmo_w"]], "nocc (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.nocc"]], "nocc_w (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.nocc_w"]], "nov (momentgw.pbc.tda.dtda property)": [[3, "momentGW.pbc.tda.dTDA.nov"]], "nqmo (momentgw.pbc.fock.fockloop property)": [[3, "momentGW.pbc.fock.FockLoop.nqmo"]], "nvir (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.nvir"]], "nvir_w (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.nvir_w"]], "optimise_main_quad() (momentgw.pbc.rpa.drpa method)": [[3, "momentGW.pbc.rpa.dRPA.optimise_main_quad"]], "optimise_offset_quad() (momentgw.pbc.rpa.drpa method)": [[3, "momentGW.pbc.rpa.dRPA.optimise_offset_quad"]], "project_basis() (momentgw.pbc.fsgw.fskgw static method)": [[3, "momentGW.pbc.fsgw.fsKGW.project_basis"]], "project_basis() (momentgw.pbc.qsgw.qskgw static method)": [[3, "momentGW.pbc.qsgw.qsKGW.project_basis"]], "qskgw (class in momentgw.pbc.qsgw)": [[3, "momentGW.pbc.qsgw.qsKGW"]], "remove_unphysical_poles() (momentgw.pbc.evgw.evkgw method)": [[3, "momentGW.pbc.evgw.evKGW.remove_unphysical_poles"]], "remove_unphysical_poles() (momentgw.pbc.scgw.sckgw method)": [[3, "momentGW.pbc.scgw.scKGW.remove_unphysical_poles"]], "sckgw (class in momentgw.pbc.scgw)": [[3, "momentGW.pbc.scgw.scKGW"]], "search_chempot() (in module momentgw.pbc.fock)": [[3, "momentGW.pbc.fock.search_chempot"]], "search_chempot() (momentgw.pbc.fock.fockloop method)": [[3, "momentGW.pbc.fock.FockLoop.search_chempot"]], "search_chempot_constrained() (in module momentgw.pbc.fock)": [[3, "momentGW.pbc.fock.search_chempot_constrained"]], "search_chempot_unconstrained() (in module momentgw.pbc.fock)": [[3, "momentGW.pbc.fock.search_chempot_unconstrained"]], "self_energy_to_moments() (momentgw.pbc.fsgw.fskgw static method)": [[3, "momentGW.pbc.fsgw.fsKGW.self_energy_to_moments"]], "self_energy_to_moments() (momentgw.pbc.qsgw.qskgw static method)": [[3, "momentGW.pbc.qsgw.qsKGW.self_energy_to_moments"]], "solve_dyson() (momentgw.pbc.fock.fockloop method)": [[3, "momentGW.pbc.fock.FockLoop.solve_dyson"]], "solve_dyson() (momentgw.pbc.gw.kgw method)": [[3, "momentGW.pbc.gw.KGW.solve_dyson"]], "solver (momentgw.pbc.fsgw.fskgw attribute)": [[3, "momentGW.pbc.fsgw.fsKGW.solver"]], "solver (momentgw.pbc.qsgw.qskgw attribute)": [[3, 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\ No newline at end of file
+Search.setIndex({"docnames": ["api", "api/modules", "api/momentGW", "api/momentGW.base", "api/momentGW.bse", "api/momentGW.energy", "api/momentGW.evgw", "api/momentGW.fock", "api/momentGW.fsgw", "api/momentGW.gw", "api/momentGW.ints", "api/momentGW.logging", "api/momentGW.mpi_helper", "api/momentGW.pbc", "api/momentGW.pbc.base", "api/momentGW.pbc.evgw", "api/momentGW.pbc.fock", "api/momentGW.pbc.fsgw", "api/momentGW.pbc.gw", "api/momentGW.pbc.ints", "api/momentGW.pbc.kpts", "api/momentGW.pbc.qsgw", "api/momentGW.pbc.rpa", "api/momentGW.pbc.scgw", "api/momentGW.pbc.tda", "api/momentGW.pbc.thc", "api/momentGW.pbc.uhf", "api/momentGW.pbc.uhf.base", "api/momentGW.pbc.uhf.evgw", "api/momentGW.pbc.uhf.fock", "api/momentGW.pbc.uhf.fsgw", "api/momentGW.pbc.uhf.gw", "api/momentGW.pbc.uhf.ints", "api/momentGW.pbc.uhf.qsgw", "api/momentGW.pbc.uhf.scgw", "api/momentGW.pbc.uhf.tda", "api/momentGW.qsgw", "api/momentGW.rpa", "api/momentGW.scgw", "api/momentGW.tda", "api/momentGW.thc", "api/momentGW.uhf", "api/momentGW.uhf.base", "api/momentGW.uhf.evgw", "api/momentGW.uhf.fock", "api/momentGW.uhf.fsgw", "api/momentGW.uhf.gw", "api/momentGW.uhf.ints", "api/momentGW.uhf.qsgw", "api/momentGW.uhf.rpa", "api/momentGW.uhf.scgw", "api/momentGW.uhf.tda", "api/momentGW.util", "index"], "filenames": ["api.rst", "api/modules.rst", "api/momentGW.rst", "api/momentGW.base.rst", "api/momentGW.bse.rst", "api/momentGW.energy.rst", "api/momentGW.evgw.rst", "api/momentGW.fock.rst", "api/momentGW.fsgw.rst", "api/momentGW.gw.rst", "api/momentGW.ints.rst", "api/momentGW.logging.rst", "api/momentGW.mpi_helper.rst", "api/momentGW.pbc.rst", "api/momentGW.pbc.base.rst", "api/momentGW.pbc.evgw.rst", "api/momentGW.pbc.fock.rst", "api/momentGW.pbc.fsgw.rst", "api/momentGW.pbc.gw.rst", "api/momentGW.pbc.ints.rst", "api/momentGW.pbc.kpts.rst", "api/momentGW.pbc.qsgw.rst", "api/momentGW.pbc.rpa.rst", "api/momentGW.pbc.scgw.rst", "api/momentGW.pbc.tda.rst", "api/momentGW.pbc.thc.rst", "api/momentGW.pbc.uhf.rst", "api/momentGW.pbc.uhf.base.rst", "api/momentGW.pbc.uhf.evgw.rst", "api/momentGW.pbc.uhf.fock.rst", "api/momentGW.pbc.uhf.fsgw.rst", "api/momentGW.pbc.uhf.gw.rst", "api/momentGW.pbc.uhf.ints.rst", "api/momentGW.pbc.uhf.qsgw.rst", "api/momentGW.pbc.uhf.scgw.rst", "api/momentGW.pbc.uhf.tda.rst", "api/momentGW.qsgw.rst", "api/momentGW.rpa.rst", "api/momentGW.scgw.rst", "api/momentGW.tda.rst", "api/momentGW.thc.rst", "api/momentGW.uhf.rst", "api/momentGW.uhf.base.rst", "api/momentGW.uhf.evgw.rst", "api/momentGW.uhf.fock.rst", "api/momentGW.uhf.fsgw.rst", "api/momentGW.uhf.gw.rst", "api/momentGW.uhf.ints.rst", "api/momentGW.uhf.qsgw.rst", "api/momentGW.uhf.rpa.rst", "api/momentGW.uhf.scgw.rst", "api/momentGW.uhf.tda.rst", "api/momentGW.util.rst", "index.rst"], "titles": ["API Documentation", "momentGW", "momentGW package", "momentGW.base module", "momentGW.bse module", "momentGW.energy module", "momentGW.evgw module", "momentGW.fock module", "momentGW.fsgw module", "momentGW.gw module", "momentGW.ints module", "momentGW.logging module", "momentGW.mpi_helper module", "momentGW.pbc package", "momentGW.pbc.base module", "momentGW.pbc.evgw module", "momentGW.pbc.fock module", "momentGW.pbc.fsgw module", "momentGW.pbc.gw module", "momentGW.pbc.ints module", "momentGW.pbc.kpts module", "momentGW.pbc.qsgw module", "momentGW.pbc.rpa module", "momentGW.pbc.scgw module", "momentGW.pbc.tda module", "momentGW.pbc.thc module", "momentGW.pbc.uhf package", "momentGW.pbc.uhf.base module", "momentGW.pbc.uhf.evgw module", "momentGW.pbc.uhf.fock module", "momentGW.pbc.uhf.fsgw module", "momentGW.pbc.uhf.gw module", "momentGW.pbc.uhf.ints module", "momentGW.pbc.uhf.qsgw module", "momentGW.pbc.uhf.scgw module", "momentGW.pbc.uhf.tda module", "momentGW.qsgw module", "momentGW.rpa module", "momentGW.scgw module", "momentGW.tda module", "momentGW.thc module", "momentGW.uhf package", "momentGW.uhf.base module", "momentGW.uhf.evgw module", "momentGW.uhf.fock module", "momentGW.uhf.fsgw module", "momentGW.uhf.gw module", "momentGW.uhf.ints module", "momentGW.uhf.qsgw module", "momentGW.uhf.rpa module", "momentGW.uhf.scgw module", "momentGW.uhf.tda module", "momentGW.util module", "Welcome to momentGW\u2019s documentation!"], "terms": {"momentgw": 0, "packag": [0, 1, 53], "subpackag": 1, "pbc": [1, 2, 37], "submodul": 1, "modul": [1, 53], "content": [1, 11], "uhf": [1, 2, 13, 37], "base": [1, 2, 4, 6, 7, 8, 9, 10, 11, 13, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52], "basegw": [1, 2, 3, 4, 6, 7, 8, 9, 14, 17, 21, 30, 33, 36, 37, 38, 39, 40, 42, 45, 48], "bse": [1, 2], "cpbse": [1, 2, 4], "kernel": [1, 2, 3, 4, 6, 7, 8, 9, 13, 16, 18, 22, 24, 26, 29, 31, 35, 36, 37, 38, 39, 41, 44, 46, 51, 53], "energi": [1, 2, 3, 4, 6, 7, 8, 9, 14, 15, 16, 17, 18, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 48, 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49, 50, 51, 52, 53], "conserv": [2, 9, 13, 18, 20, 31, 46, 53], "formal": 2, "usag": 2, "can": [2, 3, 4, 6, 8, 9, 11, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50, 52, 53], "found": [2, 7, 53], "directori": [2, 53], "repositori": 2, "python": [2, 53], "00": 2, "moment_ord": 2, "py": 2, "public": 2, "us": [2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53], "should": [2, 11], "cite": 2, "1": [2, 3, 4, 5, 7, 9, 16, 20, 21, 29, 33, 36, 39, 44, 46, 48, 51, 53], "scott": [2, 9, 46], "o": [2, 5, 9, 25, 31, 40, 46], "j": [2, 5, 9, 10, 19, 25, 32, 40, 46, 47], "backhous": [2, 5, 9, 46], "g": [2, 5, 9, 10, 19, 22, 24, 25, 35, 37, 39, 40, 46, 49, 51, 53], "h": [2, 5, 9, 46, 53], "booth": [2, 5, 9, 46], "158": [2, 9, 46], "12": [2, 9, 46], "2023": [2, 9, 46], "class": [3, 4, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53], "constrain": [3, 6, 8, 9, 14, 16, 27, 36, 38, 42], "mf": [3, 4, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50, 52, 53], "none": [3, 4, 6, 7, 8, 9, 10, 11, 14, 16, 18, 19, 22, 24, 25, 29, 31, 32, 35, 36, 37, 38, 39, 40, 44, 46, 47, 49, 51, 52], "kwarg": [3, 4, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 23, 27, 28, 29, 30, 31, 32, 33, 34, 36, 38, 42, 43, 44, 45, 46, 47, 48, 50, 52], "object": [3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52], "attribut": [3, 4, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51], "get": [3, 4, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51], "mask": [3, 4, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "remov": [3, 4, 6, 8, 9, 11, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "frozen": [3, 4, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "orbit": [3, 4, 6, 8, 9, 10, 14, 15, 17, 18, 19, 21, 22, 23, 24, 25, 27, 28, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52], "molecular": [3, 4, 6, 7, 8, 9, 10, 14, 15, 17, 18, 19, 21, 22, 23, 24, 25, 27, 28, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52], "coeffici": [3, 4, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 21, 23, 25, 27, 28, 29, 30, 31, 32, 33, 34, 36, 38, 40, 42, 43, 44, 45, 46, 47, 48, 50], "occup": [3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 27, 28, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52], "number": [3, 4, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52], "molecul": [3, 4, 6, 8, 9, 36, 38, 42, 43, 45, 46, 48, 50], "atom": [3, 4, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50, 53], "occupi": [3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 21, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 50, 51, 52], "densiti": [3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51], "fit": [3, 4, 6, 8, 9, 10, 11, 14, 15, 17, 18, 19, 21, 22, 23, 24, 25, 27, 28, 30, 31, 32, 33, 34, 36, 38, 40, 42, 43, 45, 46, 47, 48, 50], "properti": [3, 4, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 27, 28, 29, 30, 31, 33, 34, 35, 36, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 50, 51], "arg": [3, 11, 14, 20, 52], "abstract": [3, 14, 27, 42], "driver": [3, 4, 7, 9, 16, 18, 29, 31, 44, 46], "function": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52], "alia": [3, 8, 14, 15, 17, 18, 20, 21, 23, 27, 28, 30, 31, 33, 34, 36, 45, 48], "instead": [3, 4, 5, 6, 8, 9, 18, 25, 31, 36, 38, 40, 46], "return": [3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52], "self": [3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53], "paramet": [3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52], "tupl": [3, 4, 6, 8, 9, 11, 15, 16, 17, 18, 20, 21, 22, 23, 25, 28, 29, 30, 31, 33, 34, 36, 37, 38, 40, 43, 44, 45, 46, 48, 49, 50, 51, 52], "posit": [3, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "argument": [3, 4, 8, 9, 10, 11, 17, 19, 20, 21, 30, 32, 33, 36, 37, 39, 45, 46, 47, 48], "pass": [3, 4, 6, 7, 8, 9, 11, 14, 15, 16, 17, 18, 20, 21, 23, 25, 27, 28, 29, 30, 31, 33, 34, 36, 38, 40, 42, 43, 44, 45, 46, 48, 50], "dict": [3, 4, 6, 8, 9, 10, 11, 14, 15, 17, 18, 19, 21, 22, 23, 24, 27, 28, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 42, 43, 45, 46, 47, 48, 49, 50, 51], "keyword": [3, 4, 8, 9, 10, 11, 17, 19, 21, 30, 32, 33, 36, 37, 45, 46, 47, 48], "pyscf": [3, 4, 6, 8, 9, 10, 14, 15, 17, 18, 19, 20, 21, 23, 25, 27, 28, 30, 31, 32, 33, 34, 36, 38, 40, 42, 43, 45, 46, 47, 48, 50, 52, 53], "scf": [3, 4, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50, 52, 53], "mean": [3, 4, 5, 6, 7, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50, 53], "field": [3, 4, 5, 6, 7, 8, 9, 14, 15, 16, 17, 18, 21, 23, 27, 28, 29, 30, 31, 33, 34, 36, 38, 42, 43, 44, 45, 46, 48, 50, 53], "bool": [3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 50, 51, 52], "option": [3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52], "If": [3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52], "true": [3, 4, 5, 6, 8, 9, 10, 11, 14, 15, 17, 18, 19, 20, 21, 23, 25, 27, 28, 30, 31, 33, 34, 36, 38, 40, 42, 43, 45, 46, 47, 48, 50, 52], "diagon": [3, 6, 8, 9, 14, 15, 17, 18, 21, 22, 23, 27, 28, 30, 31, 33, 34, 36, 37, 38, 42, 43, 45, 46, 48, 50], "approxim": [3, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50, 53], "default": [3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52], "valu": [3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52], "i": [3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53], "fals": [3, 5, 6, 8, 9, 10, 11, 14, 15, 17, 18, 19, 20, 21, 23, 24, 25, 27, 28, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 42, 43, 45, 46, 47, 48, 50, 51, 52], "str": [3, 4, 6, 8, 9, 10, 11, 14, 15, 17, 18, 19, 21, 22, 23, 25, 27, 28, 30, 31, 32, 33, 34, 36, 37, 38, 40, 42, 43, 45, 46, 47, 48, 50, 52], "type": [3, 4, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "one": [3, 4, 6, 8, 9, 10, 11, 14, 15, 17, 18, 19, 21, 23, 27, 28, 30, 31, 32, 33, 34, 36, 37, 38, 42, 43, 45, 46, 47, 48, 50], "exact": [3, 4, 6, 8, 9, 14, 15, 17, 18, 21, 23, 24, 27, 28, 30, 31, 33, 34, 35, 36, 37, 38, 39, 42, 43, 45, 46, 48, 49, 50, 51], "numer": [3, 6, 8, 9, 14, 15, 17, 18, 21, 22, 23, 27, 28, 30, 31, 33, 34, 35, 36, 37, 38, 40, 42, 43, 45, 46, 48, 49, 50], "point": [3, 6, 8, 9, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 42, 43, 45, 46, 48, 50], "48": [3, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "optimis": [3, 6, 7, 8, 9, 14, 15, 16, 17, 18, 21, 22, 23, 27, 28, 29, 30, 31, 33, 34, 36, 37, 38, 42, 43, 44, 45, 46, 48, 49, 50], "chemic": [3, 6, 7, 8, 9, 14, 15, 16, 17, 18, 21, 23, 27, 28, 29, 30, 31, 33, 34, 36, 38, 42, 43, 44, 45, 46, 48, 50], "potenti": [3, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 21, 23, 27, 28, 29, 30, 31, 32, 33, 34, 36, 38, 42, 43, 44, 45, 46, 47, 48, 50], "shift": [3, 4, 6, 7, 8, 9, 14, 15, 16, 17, 18, 21, 23, 27, 28, 29, 30, 31, 33, 34, 36, 38, 42, 43, 44, 45, 46, 48, 50], "pole": [3, 5, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "rel": [3, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "those": [3, 6, 8, 9, 14, 15, 17, 18, 20, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "green": [3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51], "": [3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52], "consist": [3, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 21, 23, 25, 27, 28, 29, 30, 31, 32, 33, 34, 36, 38, 40, 42, 43, 44, 45, 46, 47, 48, 50, 52, 53], "renormalis": [3, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "matrix": [3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 20, 21, 23, 25, 27, 28, 29, 30, 31, 32, 33, 34, 36, 38, 39, 40, 42, 43, 44, 45, 46, 47, 48, 50], "updat": [3, 6, 8, 9, 10, 14, 15, 17, 18, 19, 21, 23, 27, 28, 30, 31, 32, 33, 34, 36, 38, 42, 43, 45, 46, 47, 48, 50, 52], "dictionari": [3, 6, 8, 9, 14, 15, 17, 18, 21, 23, 25, 27, 28, 30, 31, 33, 34, 36, 38, 40, 42, 43, 45, 46, 48, 50], "loop": [3, 6, 7, 8, 9, 10, 13, 14, 15, 16, 17, 18, 20, 21, 23, 27, 28, 29, 30, 31, 33, 34, 36, 38, 42, 43, 44, 45, 46, 48, 50], "For": [3, 4, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50, 52], "more": [3, 6, 8, 9, 10, 14, 15, 17, 18, 19, 21, 22, 23, 27, 28, 30, 31, 32, 33, 34, 36, 38, 42, 43, 45, 46, 47, 48, 50, 53], "detail": 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32, 33, 34, 36, 38, 42, 43, 45, 46, 47, 48, 50], "which": [3, 6, 8, 9, 10, 14, 15, 17, 18, 19, 20, 21, 23, 25, 27, 28, 30, 31, 32, 33, 34, 36, 38, 39, 40, 42, 43, 45, 46, 47, 48, 50, 52], "comma": [3, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "separ": [3, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "string": [3, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "initi": [3, 6, 7, 8, 9, 14, 15, 16, 17, 18, 21, 23, 27, 28, 29, 30, 31, 33, 34, 36, 38, 42, 43, 44, 45, 46, 48, 50, 52], "wherea": [3, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "enter": [3, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "mai": [3, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "chang": [3, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "under": [3, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "scheme": [3, 6, 8, 9, 10, 14, 15, 17, 18, 19, 21, 23, 27, 28, 30, 31, 32, 33, 34, 36, 38, 42, 43, 45, 46, 47, 48, 50, 53], "float": [3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 23, 27, 28, 29, 30, 31, 32, 33, 34, 36, 37, 38, 42, 43, 44, 45, 46, 47, 48, 50, 52], "toler": [3, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 20, 21, 23, 27, 28, 29, 30, 31, 32, 33, 34, 36, 38, 42, 43, 44, 45, 46, 47, 48, 50], "1e": [3, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 20, 21, 23, 27, 28, 29, 30, 31, 32, 33, 34, 36, 37, 38, 42, 43, 44, 45, 46, 47, 48, 50], "10": [3, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 21, 23, 27, 28, 29, 30, 31, 32, 33, 34, 36, 37, 38, 42, 43, 44, 45, 46, 47, 48, 50], "calcul": [3, 4, 6, 8, 9, 14, 15, 17, 18, 21, 22, 23, 24, 25, 27, 28, 30, 31, 33, 34, 35, 36, 37, 38, 39, 40, 42, 43, 45, 46, 48, 49, 50, 51, 52, 53], "current": [3, 6, 8, 9, 11, 14, 15, 17, 18, 20, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 39, 40, 42, 43, 45, 46, 48, 50], "requir": [3, 4, 6, 8, 9, 10, 11, 14, 15, 17, 18, 19, 21, 23, 25, 27, 28, 30, 31, 32, 33, 34, 36, 38, 39, 40, 42, 43, 45, 46, 47, 48, 50, 51], "filepath": [3, 6, 8, 9, 14, 15, 17, 18, 21, 23, 27, 28, 30, 31, 33, 34, 36, 38, 42, 43, 45, 46, 48, 50], "import": [3, 6, 8, 9, 14, 15, 17, 18, 19, 21, 23, 25, 27, 28, 30, 31, 33, 34, 36, 38, 40, 42, 43, 45, 46, 48, 50, 53], "boolean": [3, 6, 8, 9, 10, 14, 15, 17, 18, 19, 21, 23, 25, 27, 28, 30, 31, 32, 33, 34, 36, 38, 40, 42, 43, 45, 46, 47, 48, 50], "indic": [3, 6, 8, 9, 10, 14, 15, 17, 18, 19, 20, 21, 22, 23, 25, 27, 28, 30, 31, 32, 33, 34, 36, 38, 40, 42, 43, 45, 46, 47, 48, 50], "whether": [3, 4, 6, 7, 8, 9, 10, 14, 15, 16, 17, 18, 19, 20, 21, 23, 25, 27, 28, 29, 30, 31, 32, 33, 34, 36, 37, 38, 40, 42, 43, 44, 45, 46, 47, 48, 50], "quasiparticl": [3, 6, 7, 8, 9, 14, 15, 16, 17, 18, 21, 23, 27, 28, 29, 30, 31, 33, 34, 36, 38, 42, 43, 44, 45, 46, 48, 50], "build": [3, 4, 9, 10, 18, 19, 20, 21, 22, 24, 25, 31, 32, 33, 35, 36, 37, 39, 40, 46, 47, 48, 49, 51], "static": [3, 7, 8, 9, 16, 17, 18, 21, 29, 30, 31, 33, 36, 37, 44, 45, 46, 48, 52], "06": [3, 6, 7, 16, 20, 36], "08": [3, 6, 7, 8, 36], "50": [3, 6, 8, 15, 17, 21, 23, 28, 30, 33, 34, 36, 38, 43, 45, 48, 50], "20": [3, 7, 16, 29, 44], "most": [3, 9, 18, 31, 46], "thi": [3, 4, 5, 7, 9, 11, 14, 16, 18, 20, 22, 25, 29, 31, 36, 37, 39, 40, 44, 46, 52, 53], "simpli": [3, 7, 16, 29, 44], "In": [3, 25, 36, 40, 52], "some": [3, 52], "without": [3, 16, 20], "act": 3, "hook": 3, "nmom_max": [3, 4, 6, 8, 9, 17, 18, 21, 22, 24, 25, 30, 31, 33, 35, 36, 37, 38, 39, 40, 45, 46, 48, 49, 51, 53], "maximum": [3, 4, 6, 7, 8, 9, 11, 15, 16, 17, 18, 21, 22, 23, 24, 25, 28, 29, 30, 31, 33, 34, 35, 36, 37, 38, 39, 40, 43, 44, 45, 46, 48, 49, 50, 51], "numpi": [3, 4, 5, 6, 7, 8, 9, 10, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53], "ndarrai": [3, 4, 5, 6, 7, 8, 9, 10, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52], "hole": [3, 6, 8, 9, 17, 18, 21, 30, 31, 33, 36, 38, 45, 46, 48], "particl": [3, 5, 6, 8, 9, 17, 18, 21, 30, 31, 33, 36, 38, 45, 46, 48], "thei": [3, 4, 6, 8, 9, 11, 15, 18, 28, 31, 36, 38, 43, 46], "them": [3, 4, 6, 8, 9, 18, 31, 36, 38, 46], "gener": [3, 4, 6, 7, 8, 9, 16, 18, 29, 31, 36, 37, 38, 44, 46], "from": [3, 4, 6, 7, 8, 9, 11, 15, 16, 17, 18, 19, 20, 21, 22, 23, 28, 29, 30, 31, 33, 34, 36, 37, 38, 43, 44, 45, 46, 48, 49, 50, 53], "scratch": [3, 4, 6, 7, 8, 9, 16, 18, 22, 29, 31, 36, 37, 38, 44, 46, 49], "converg": [3, 6, 7, 8, 9, 15, 16, 17, 18, 21, 23, 28, 29, 30, 31, 33, 34, 36, 38, 43, 44, 45, 46, 48, 50], "singl": [3, 9, 18, 20, 31, 46], "shot": [3, 9, 18, 31, 46], "alwai": [3, 6, 9, 18, 31, 36, 38, 46], "gf": [3, 4, 5, 6, 7, 8, 9, 15, 16, 18, 23, 28, 29, 31, 34, 36, 38, 43, 44, 46, 50], "dyson": [3, 4, 5, 6, 7, 8, 9, 15, 16, 17, 18, 21, 23, 28, 29, 30, 31, 33, 34, 36, 38, 43, 44, 45, 46, 48, 50, 53], "lehmann": [3, 4, 5, 6, 7, 8, 9, 15, 16, 17, 18, 21, 23, 28, 29, 30, 31, 33, 34, 36, 38, 43, 44, 45, 46, 48, 50], "se": [3, 5, 6, 7, 8, 9, 16, 17, 18, 21, 29, 30, 31, 33, 36, 38, 44, 45, 46, 48], "best": [3, 7, 9, 16, 18, 29, 31, 44, 46], "overlap": [3, 8, 17, 21, 30, 33, 36, 45, 48], "mo": [3, 5, 7, 10, 16, 19, 22, 24, 25, 29, 32, 35, 37, 39, 40, 44, 47, 49, 51], "order": [3, 7, 9, 16, 18, 29, 31, 39, 44, 46, 51], "two": [3, 9, 18, 20, 31, 46], "quantiti": 3, "ar": [3, 4, 5, 6, 9, 11, 15, 17, 18, 20, 21, 22, 24, 28, 30, 31, 33, 35, 37, 39, 43, 45, 46, 48, 49, 51, 52, 53], "same": [3, 4, 10, 16, 19, 25, 32, 40, 47], "solv": [3, 4, 7, 9, 16, 18, 29, 31, 44, 46], "equat": [3, 4, 7, 9, 16, 18, 21, 29, 31, 33, 36, 44, 46, 48, 53], "file_path": [3, 25, 40], "spin": [4, 6, 7, 8, 9, 10, 15, 16, 17, 18, 19, 21, 23, 28, 29, 30, 31, 32, 33, 34, 35, 36, 38, 43, 44, 45, 46, 47, 48, 49, 50, 51], "restrict": [4, 6, 7, 8, 9, 15, 16, 17, 18, 21, 23, 36, 38], "beth": 4, "salpet": 4, "via": [4, 6, 7, 8, 9, 15, 16, 17, 18, 21, 23, 24, 25, 28, 29, 30, 31, 33, 34, 35, 36, 38, 39, 40, 43, 44, 45, 46, 48, 50, 51], "constraint": [4, 6, 8, 9, 15, 17, 18, 21, 23, 28, 30, 31, 33, 34, 36, 38, 43, 45, 46, 48, 50], "system": [4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18, 21, 23, 25, 26, 27, 28, 29, 30, 31, 33, 34, 36, 38, 40, 43, 44, 45, 46, 48, 50], "underl": 4, "singlet": 4, "triplet": 4, "first": [4, 7, 8, 9, 16, 17, 18, 20, 21, 25, 30, 31, 33, 36, 39, 40, 45, 46, 48, 51, 52], "invers": [4, 39, 51, 52], "respons": [4, 22, 24, 25, 35, 37, 39, 40, 49, 51], "addit": [4, 9, 10, 11, 19, 32, 46, 47], "n": [4, 5, 25, 31, 39, 40, 51], "matvec": 4, "dynam": [4, 7, 16, 29, 37, 39, 44, 51], "callabl": [4, 6, 8, 15, 17, 21, 28, 30, 33, 36, 43, 45, 48, 52], "comput": [4, 5, 8, 10, 17, 19, 21, 22, 24, 25, 30, 32, 33, 35, 36, 37, 39, 40, 45, 47, 48, 49, 51, 52], "vector": [4, 20, 39, 52], "product": [4, 22, 39], "between": [4, 22], "hamiltonian": [4, 5, 7, 10, 16, 19, 29, 32, 44, 47], "provid": [4, 10, 19, 32, 47, 52], "moments_dp": 4, "orth": 4, "orthogon": 4, "compat": [4, 6, 8, 9, 17, 21, 24, 30, 33, 35, 36, 38, 39, 45, 48, 51], "chebyshev": 4, "case": [4, 8, 17, 21, 30, 33, 36, 45, 48, 52], "take": [4, 6, 8, 14, 15, 17, 21, 28, 30, 33, 36, 43, 45, 48], "x": [4, 6, 8, 36, 52], "xa": 4, "polynomi": 4, "spectrum": 4, "given": [4, 7, 16, 20, 22, 29, 44], "b": [4, 5], "where": [4, 14, 52], "frac": [4, 5], "omega_": 4, "max": [4, 14], "min": 4, "2": [4, 5, 7, 16, 52], "epsilon": 4, "minimum": [4, 7, 11, 16, 29, 44], "respect": [4, 6, 8, 9, 15, 17, 18, 21, 22, 24, 25, 28, 30, 31, 33, 35, 36, 37, 39, 40, 43, 45, 46, 48, 49, 51], "small": [4, 21, 33, 36, 48], "awai": 4, "boundari": [4, 14, 16, 19, 22, 24, 25, 27, 29, 32, 35, 53], "plot": 4, "spectral": 4, "regularis": [4, 21, 33, 36, 48], "0": [4, 5, 6, 7, 8, 15, 16, 17, 21, 23, 28, 30, 33, 34, 36, 37, 38, 43, 45, 48, 50, 53], "flip": 5, "galitskii": [5, 9, 18, 31, 46], "migdal": [5, 9, 18, 31, 46], "virtual": [5, 6, 8, 10, 15, 17, 19, 21, 23, 24, 25, 28, 30, 32, 33, 34, 35, 36, 39, 40, 43, 45, 47, 48, 50, 51, 52], "e_2b": [5, 9, 18, 31, 46], "analyt": 5, "version": 5, "pi": 5, "4": [5, 25, 31, 40], "d": [5, 22, 37, 39, 52], "omega": 5, "mathrm": 5, "tr": 5, "sigma": 5, "term": 5, "mathcal": [5, 31], "size": [5, 6, 7, 8, 14, 15, 16, 17, 18, 20, 21, 23, 25, 27, 28, 29, 30, 31, 33, 34, 36, 38, 39, 40, 43, 44, 45, 48, 50], "v": [5, 7, 16, 39], "m": [5, 53], "A": [5, 11, 53], "sov": 5, "phy": 5, "jetp": 5, "7": 5, "96": 5, "1958": 5, "nusspickel": 5, "chem": 5, "theori": [5, 53], "16": 5, "2020": 5, "non": [5, 9, 11, 18, 21, 31, 33, 36, 46, 48], "interact": [5, 6, 10, 15, 19, 22, 23, 24, 25, 28, 32, 34, 35, 37, 38, 39, 40, 43, 47, 49, 50, 51], "g_": 5, "3": [5, 25, 31, 40, 53], "rdm1": [5, 7, 9, 18, 31, 46], "hartre": [5, 7, 9, 14, 16, 18, 29, 31, 44, 46], "One": [5, 9, 10, 18, 19, 25, 31, 32, 40, 46, 47], "reduc": [5, 7, 9, 18, 31, 46], "electron": [5, 7, 9, 16, 18, 29, 31, 44, 46], "e_1b": [5, 9, 18, 31, 46], "eigenvalu": [6, 7, 15, 16, 23, 28, 34, 38, 43, 50], "do": [6, 15, 23, 28, 34, 38, 43, 50], "screen": [6, 10, 15, 19, 22, 23, 24, 25, 28, 32, 34, 35, 37, 38, 39, 40, 43, 47, 49, 50, 51], "coulomb": [6, 10, 15, 19, 22, 23, 24, 25, 28, 32, 34, 35, 37, 38, 39, 40, 43, 47, 49, 50, 51], "iter": [6, 7, 8, 15, 16, 17, 20, 21, 23, 28, 29, 30, 33, 34, 36, 38, 43, 44, 45, 48, 50, 52], "threshold": [6, 7, 8, 11, 15, 16, 17, 20, 21, 23, 28, 30, 33, 34, 36, 37, 38, 43, 45, 48, 50], "homo": [6, 8, 15, 17, 21, 23, 28, 30, 33, 34, 36, 38, 43, 45, 48, 50], "lumo": [6, 8, 15, 17, 21, 23, 28, 30, 33, 34, 36, 38, 43, 45, 48, 50], "8": [6, 7, 8, 15, 16, 17, 20, 21, 23, 28, 29, 30, 33, 34, 36, 38, 43, 44, 45, 48, 50], "an": [6, 8, 11, 14, 15, 17, 21, 22, 28, 30, 33, 36, 37, 43, 45, 48, 52], "input": [6, 8, 15, 17, 20, 21, 28, 30, 33, 36, 43, 45, 48, 52], "individu": [6, 8, 15, 17, 21, 28, 30, 33, 36, 43, 45, 48], "have": [6, 8, 10, 15, 17, 19, 21, 25, 28, 30, 32, 33, 36, 40, 43, 45, 47, 48, 53], "been": [6, 8, 15, 17, 21, 28, 30, 33, 36, 43, 45, 48, 53], "satisfi": [6, 7, 8, 9, 15, 16, 17, 18, 21, 28, 29, 30, 31, 33, 36, 43, 44, 45, 46, 48], "overal": [6, 8, 15, 17, 21, 28, 30, 33, 36, 43, 45, 48], "all": [6, 8, 14, 15, 16, 17, 20, 21, 28, 30, 33, 36, 39, 43, 45, 48, 51, 52], "both": [6, 8, 15, 17, 21, 22, 24, 28, 30, 33, 35, 36, 37, 39, 43, 45, 48, 49, 51], "met": [6, 8, 15, 17, 21, 28, 30, 33, 36, 43, 45, 48], "ani": [6, 8, 15, 17, 21, 28, 30, 33, 36, 43, 45, 48, 52], "just": [6, 8, 15, 17, 21, 28, 30, 33, 36, 43, 45, 48], "space": [6, 7, 8, 10, 15, 16, 17, 19, 20, 21, 22, 23, 28, 29, 30, 32, 33, 34, 36, 37, 38, 43, 44, 45, 47, 48, 50], "physic": [6, 7, 9, 15, 16, 18, 28, 31, 43, 46], "weight": [6, 15, 22, 28, 37, 43], "below": [6, 15, 28, 43], "consid": [6, 15, 28, 37, 43, 52], "zero": [6, 9, 15, 18, 21, 28, 31, 33, 36, 37, 43, 46, 48], "11": [6, 15, 28, 43], "mo_energy_prev": [6, 8, 15, 17, 21, 23, 28, 30, 33, 34, 36, 43, 45, 48, 50], "th": [6, 8, 15, 17, 21, 23, 28, 30, 33, 34, 36, 43, 45, 48, 50], "th_prev": [6, 8, 15, 17, 21, 23, 28, 30, 33, 34, 36, 43, 45, 48, 50], "tp": [6, 8, 15, 17, 21, 23, 28, 30, 33, 34, 36, 43, 45, 48, 50], "tp_prev": [6, 8, 15, 17, 21, 23, 28, 30, 33, 34, 36, 43, 45, 48, 50], "check": [6, 8, 15, 17, 21, 23, 28, 30, 33, 34, 36, 43, 45, 48, 50], "print": [6, 8, 11, 15, 17, 21, 23, 28, 30, 33, 34, 36, 43, 45, 48, 50], "summari": [6, 8, 15, 17, 21, 23, 28, 30, 33, 34, 36, 43, 45, 48, 50], "previou": [6, 8, 15, 17, 21, 23, 28, 30, 33, 34, 36, 43, 45, 48, 50], "conv": [6, 8, 9, 15, 17, 21, 23, 28, 30, 33, 34, 36, 38, 43, 45, 48, 50], "flag": [6, 8, 9, 10, 15, 17, 19, 21, 23, 25, 28, 30, 32, 33, 34, 36, 38, 40, 43, 45, 47, 48, 50], "empti": [6, 8, 17, 21, 30, 33, 36, 45, 48], "unphys": [6, 15, 23, 28, 34, 43, 50], "stabilis": [6, 15, 23, 28, 34, 43, 50], "gf_out": [6, 15, 23, 28, 34, 43, 50], "fewer": [6, 15, 23, 28, 34, 43, 50], "guess": [6, 7, 8, 16, 20, 36, 38], "other": [6, 9, 10, 18, 19, 20, 31, 38, 52, 53], "core": [7, 10, 16, 19, 29, 32, 44, 47], "auxiliari": [7, 10, 16, 19, 22, 24, 25, 29, 32, 35, 37, 39, 40, 44, 47, 49, 51], "either": [7, 9, 18, 31, 46], "100": [7, 16, 29, 44], "search": [7, 16, 29, 44, 53], "chempot": [7, 16, 29, 44], "except": 7, "valueerror": [7, 16], "rais": [7, 11, 16], "when": [7, 39], "cannot": 7, "part": [7, 9, 16, 18, 22, 29, 31, 37, 44, 46, 49, 52], "assum": [7, 10, 16, 19, 29, 32, 37, 39, 44, 47, 51], "fulli": [7, 16, 29, 44, 52], "defin": [7, 10, 16, 19, 22, 29, 32, 44, 47], "6": [7, 16, 29, 44, 53], "inner": [7, 16, 29, 44], "outer": [7, 16, 29, 44], "state": [7, 16, 22, 24, 25, 29, 35, 37, 39, 40, 44, 49, 51], "ha": [7, 16, 24, 29, 35, 39, 44, 51], "nerr": [7, 16, 29, 44], "error": [7, 9, 11, 16, 29, 37, 44, 52], "diagonalis": [7, 16, 29, 44], "represent": [7, 16, 29, 44], "result": [7, 9, 16, 18, 29, 31, 44, 46, 52], "zeroth": [7, 16, 22, 29, 37, 39, 44], 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(momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.Lpq"]], "lpx (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.Lpx"]], "dtype (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.dtype"]], "get_compression_metric() (momentgw.ints.integrals method)": [[10, "momentGW.ints.Integrals.get_compression_metric"]], "get_fock() (momentgw.ints.integrals method)": [[10, "momentGW.ints.Integrals.get_fock"]], "get_j() (momentgw.ints.integrals method)": [[10, "momentGW.ints.Integrals.get_j"]], "get_jk() (momentgw.ints.integrals method)": [[10, "momentGW.ints.Integrals.get_jk"]], "get_k() (momentgw.ints.integrals method)": [[10, "momentGW.ints.Integrals.get_k"]], "get_veff() (momentgw.ints.integrals method)": [[10, "momentGW.ints.Integrals.get_veff"]], "is_bare (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.is_bare"]], "mo_coeff_g (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.mo_coeff_g"]], "mo_coeff_w (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.mo_coeff_w"]], "mo_occ_w (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.mo_occ_w"]], "momentgw.ints": [[10, "module-momentGW.ints"]], "nao (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.nao"]], "naux (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.naux"]], "naux_full (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.naux_full"]], "nmo (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.nmo"]], "nmo_g (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.nmo_g"]], "nmo_w (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.nmo_w"]], "nocc (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.nocc"]], "nocc_w (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.nocc_w"]], "nvir (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.nvir"]], "nvir_w (momentgw.ints.integrals property)": [[10, "momentGW.ints.Integrals.nvir_w"]], "patch_df_loop() (in module momentgw.ints)": [[10, "momentGW.ints.patch_df_loop"]], "require_compression_metric() (in module momentgw.ints)": [[10, "momentGW.ints.require_compression_metric"]], "transform() (momentgw.ints.integrals method)": [[10, "momentGW.ints.Integrals.transform"]], "update_coeffs() (momentgw.ints.integrals method)": [[10, "momentGW.ints.Integrals.update_coeffs"]], "status (class in momentgw.logging)": [[11, "momentGW.logging.Status"]], "table (class in momentgw.logging)": [[11, "momentGW.logging.Table"]], "add_column() (momentgw.logging.table method)": [[11, "momentGW.logging.Table.add_column"]], "add_row() (momentgw.logging.table method)": [[11, "momentGW.logging.Table.add_row"]], "dump_times() (in module momentgw.logging)": [[11, "momentGW.logging.dump_times"]], "init_logging() (in module momentgw.logging)": [[11, "momentGW.logging.init_logging"]], "momentgw.logging": [[11, "module-momentGW.logging"]], "rate() (in module momentgw.logging)": [[11, "momentGW.logging.rate"]], "time() (in module momentgw.logging)": [[11, "momentGW.logging.time"]], "warn() (in module momentgw.logging)": [[11, "momentGW.logging.warn"]], "with_comment() (in module momentgw.logging)": [[11, "momentGW.logging.with_comment"]], "with_modifiers() (in module momentgw.logging)": [[11, "momentGW.logging.with_modifiers"]], "with_silent() (in module momentgw.logging)": [[11, "momentGW.logging.with_silent"]], "with_status() (in module momentgw.logging)": [[11, "momentGW.logging.with_status"]], "with_table() (in module momentgw.logging)": [[11, "momentGW.logging.with_table"]], "with_timer() (in module momentgw.logging)": [[11, "momentGW.logging.with_timer"]], "write() (in module momentgw.logging)": [[11, "momentGW.logging.write"]], "momentgw.mpi_helper": [[12, "module-momentGW.mpi_helper"]], "prange() (in module momentgw.mpi_helper)": [[12, "momentGW.mpi_helper.prange"]], "momentgw.pbc": [[13, "module-momentGW.pbc"]], "basekgw (class in momentgw.pbc.base)": [[14, "momentGW.pbc.base.BaseKGW"]], "cell (momentgw.pbc.base.basekgw property)": [[14, "momentGW.pbc.base.BaseKGW.cell"]], "compression (momentgw.pbc.base.basekgw attribute)": [[14, "momentGW.pbc.base.BaseKGW.compression"]], "fc (momentgw.pbc.base.basekgw attribute)": [[14, "momentGW.pbc.base.BaseKGW.fc"]], "get_nmo() (momentgw.pbc.base.basekgw method)": [[14, "momentGW.pbc.base.BaseKGW.get_nmo"]], "get_nocc() (momentgw.pbc.base.basekgw method)": [[14, "momentGW.pbc.base.BaseKGW.get_nocc"]], "kpts (momentgw.pbc.base.basekgw property)": [[14, "momentGW.pbc.base.BaseKGW.kpts"]], "mol (momentgw.pbc.base.basekgw property)": [[14, "momentGW.pbc.base.BaseKGW.mol"]], "momentgw.pbc.base": [[14, "module-momentGW.pbc.base"]], "nkpts (momentgw.pbc.base.basekgw property)": [[14, "momentGW.pbc.base.BaseKGW.nkpts"]], "nmo (momentgw.pbc.base.basekgw property)": [[14, "momentGW.pbc.base.BaseKGW.nmo"]], "check_convergence() (momentgw.pbc.evgw.evkgw method)": [[15, "momentGW.pbc.evgw.evKGW.check_convergence"]], "evkgw (class in momentgw.pbc.evgw)": [[15, "momentGW.pbc.evgw.evKGW"]], "momentgw.pbc.evgw": [[15, "module-momentGW.pbc.evgw"]], "name (momentgw.pbc.evgw.evkgw property)": [[15, "momentGW.pbc.evgw.evKGW.name"]], "remove_unphysical_poles() (momentgw.pbc.evgw.evkgw method)": [[15, "momentGW.pbc.evgw.evKGW.remove_unphysical_poles"]], "fockloop (class in momentgw.pbc.fock)": [[16, "momentGW.pbc.fock.FockLoop"]], "auxiliary_shift() (momentgw.pbc.fock.fockloop method)": [[16, "momentGW.pbc.fock.FockLoop.auxiliary_shift"]], "kernel() (momentgw.pbc.fock.fockloop method)": [[16, "momentGW.pbc.fock.FockLoop.kernel"]], "kpts (momentgw.pbc.fock.fockloop property)": [[16, "momentGW.pbc.fock.FockLoop.kpts"]], "minimize_chempot() (in module momentgw.pbc.fock)": [[16, "momentGW.pbc.fock.minimize_chempot"]], "momentgw.pbc.fock": [[16, "module-momentGW.pbc.fock"]], "naux (momentgw.pbc.fock.fockloop property)": [[16, "momentGW.pbc.fock.FockLoop.naux"]], "nqmo (momentgw.pbc.fock.fockloop property)": [[16, "momentGW.pbc.fock.FockLoop.nqmo"]], "search_chempot() (in module momentgw.pbc.fock)": [[16, "momentGW.pbc.fock.search_chempot"]], "search_chempot() (momentgw.pbc.fock.fockloop method)": [[16, "momentGW.pbc.fock.FockLoop.search_chempot"]], "search_chempot_constrained() (in module momentgw.pbc.fock)": [[16, "momentGW.pbc.fock.search_chempot_constrained"]], "search_chempot_unconstrained() (in module momentgw.pbc.fock)": [[16, "momentGW.pbc.fock.search_chempot_unconstrained"]], "solve_dyson() (momentgw.pbc.fock.fockloop method)": [[16, "momentGW.pbc.fock.FockLoop.solve_dyson"]], "check_convergence() (momentgw.pbc.fsgw.fskgw method)": [[17, "momentGW.pbc.fsgw.fsKGW.check_convergence"]], "fskgw (class in momentgw.pbc.fsgw)": [[17, "momentGW.pbc.fsgw.fsKGW"]], "momentgw.pbc.fsgw": [[17, "module-momentGW.pbc.fsgw"]], "name (momentgw.pbc.fsgw.fskgw property)": [[17, "momentGW.pbc.fsgw.fsKGW.name"]], "project_basis() (momentgw.pbc.fsgw.fskgw static method)": [[17, "momentGW.pbc.fsgw.fsKGW.project_basis"]], "self_energy_to_moments() (momentgw.pbc.fsgw.fskgw static method)": [[17, "momentGW.pbc.fsgw.fsKGW.self_energy_to_moments"]], "solver (momentgw.pbc.fsgw.fskgw attribute)": [[17, "momentGW.pbc.fsgw.fsKGW.solver"]], "kgw (class in momentgw.pbc.gw)": [[18, "momentGW.pbc.gw.KGW"]], "ao2mo() (momentgw.pbc.gw.kgw method)": [[18, "momentGW.pbc.gw.KGW.ao2mo"]], "build_se_moments() (momentgw.pbc.gw.kgw method)": [[18, "momentGW.pbc.gw.KGW.build_se_moments"]], "build_se_static() (momentgw.pbc.gw.kgw method)": [[18, "momentGW.pbc.gw.KGW.build_se_static"]], "energy_gm() (momentgw.pbc.gw.kgw method)": [[18, "momentGW.pbc.gw.KGW.energy_gm"]], "energy_hf() (momentgw.pbc.gw.kgw method)": [[18, "momentGW.pbc.gw.KGW.energy_hf"]], "init_gf() (momentgw.pbc.gw.kgw method)": [[18, "momentGW.pbc.gw.KGW.init_gf"]], "interpolate() (momentgw.pbc.gw.kgw method)": [[18, "momentGW.pbc.gw.KGW.interpolate"]], "kernel() (momentgw.pbc.gw.kgw method)": [[18, "momentGW.pbc.gw.KGW.kernel"]], "make_rdm1() (momentgw.pbc.gw.kgw method)": [[18, "momentGW.pbc.gw.KGW.make_rdm1"]], "momentgw.pbc.gw": [[18, "module-momentGW.pbc.gw"]], "name (momentgw.pbc.gw.kgw property)": [[18, "momentGW.pbc.gw.KGW.name"]], "solve_dyson() (momentgw.pbc.gw.kgw method)": [[18, "momentGW.pbc.gw.KGW.solve_dyson"]], "kintegrals (class in momentgw.pbc.ints)": [[19, "momentGW.pbc.ints.KIntegrals"]], "lai (momentgw.pbc.ints.kintegrals property)": [[19, "momentGW.pbc.ints.KIntegrals.Lai"]], "get_cderi_from_thc() (momentgw.pbc.ints.kintegrals method)": [[19, "momentGW.pbc.ints.KIntegrals.get_cderi_from_thc"]], "get_compression_metric() (momentgw.pbc.ints.kintegrals method)": [[19, "momentGW.pbc.ints.KIntegrals.get_compression_metric"]], "get_ewald() (momentgw.pbc.ints.kintegrals method)": [[19, "momentGW.pbc.ints.KIntegrals.get_ewald"]], "get_fock() (momentgw.pbc.ints.kintegrals method)": [[19, "momentGW.pbc.ints.KIntegrals.get_fock"]], "get_j() (momentgw.pbc.ints.kintegrals method)": [[19, "momentGW.pbc.ints.KIntegrals.get_j"]], "get_jk() (momentgw.pbc.ints.kintegrals method)": [[19, "momentGW.pbc.ints.KIntegrals.get_jk"]], "get_k() (momentgw.pbc.ints.kintegrals method)": [[19, "momentGW.pbc.ints.KIntegrals.get_k"]], "get_veff() (momentgw.pbc.ints.kintegrals method)": [[19, "momentGW.pbc.ints.KIntegrals.get_veff"]], "madelung (momentgw.pbc.ints.kintegrals property)": [[19, "momentGW.pbc.ints.KIntegrals.madelung"]], "momentgw.pbc.ints": [[19, "module-momentGW.pbc.ints"]], "naux (momentgw.pbc.ints.kintegrals property)": [[19, "momentGW.pbc.ints.KIntegrals.naux"]], "naux_full (momentgw.pbc.ints.kintegrals property)": [[19, "momentGW.pbc.ints.KIntegrals.naux_full"]], "nmo (momentgw.pbc.ints.kintegrals property)": [[19, "momentGW.pbc.ints.KIntegrals.nmo"]], "nmo_g (momentgw.pbc.ints.kintegrals property)": [[19, "momentGW.pbc.ints.KIntegrals.nmo_g"]], "nmo_w (momentgw.pbc.ints.kintegrals property)": [[19, "momentGW.pbc.ints.KIntegrals.nmo_w"]], "nocc (momentgw.pbc.ints.kintegrals property)": [[19, "momentGW.pbc.ints.KIntegrals.nocc"]], "nocc_w (momentgw.pbc.ints.kintegrals property)": [[19, "momentGW.pbc.ints.KIntegrals.nocc_w"]], "nvir (momentgw.pbc.ints.kintegrals property)": [[19, "momentGW.pbc.ints.KIntegrals.nvir"]], "nvir_w (momentgw.pbc.ints.kintegrals property)": [[19, "momentGW.pbc.ints.KIntegrals.nvir_w"]], "transform() (momentgw.pbc.ints.kintegrals method)": [[19, "momentGW.pbc.ints.KIntegrals.transform"]], "update_coeffs() (momentgw.pbc.ints.kintegrals method)": [[19, "momentGW.pbc.ints.KIntegrals.update_coeffs"]], "kpoints (class in momentgw.pbc.kpts)": [[20, "momentGW.pbc.kpts.KPoints"]], "t (momentgw.pbc.kpts.kpoints property)": [[20, "momentGW.pbc.kpts.KPoints.T"]], "allow_single_kpt() (in module momentgw.pbc.kpts)": [[20, "momentGW.pbc.kpts.allow_single_kpt"]], "conserve() (momentgw.pbc.kpts.kpoints method)": [[20, "momentGW.pbc.kpts.KPoints.conserve"]], "get_abs_kpts() (momentgw.pbc.kpts.kpoints method)": [[20, "momentGW.pbc.kpts.KPoints.get_abs_kpts"]], "get_scaled_kpts() (momentgw.pbc.kpts.kpoints method)": [[20, "momentGW.pbc.kpts.KPoints.get_scaled_kpts"]], "hash_kpts() (momentgw.pbc.kpts.kpoints method)": [[20, "momentGW.pbc.kpts.KPoints.hash_kpts"]], "index() (momentgw.pbc.kpts.kpoints method)": [[20, "momentGW.pbc.kpts.KPoints.index"]], "interpolate() (momentgw.pbc.kpts.kpoints method)": [[20, "momentGW.pbc.kpts.KPoints.interpolate"]], "is_zero() (momentgw.pbc.kpts.kpoints method)": [[20, "momentGW.pbc.kpts.KPoints.is_zero"]], "kmesh (momentgw.pbc.kpts.kpoints property)": [[20, "momentGW.pbc.kpts.KPoints.kmesh"]], "loop() (momentgw.pbc.kpts.kpoints method)": [[20, "momentGW.pbc.kpts.KPoints.loop"]], "loop_size() (momentgw.pbc.kpts.kpoints method)": [[20, "momentGW.pbc.kpts.KPoints.loop_size"]], "member() (momentgw.pbc.kpts.kpoints method)": [[20, "momentGW.pbc.kpts.KPoints.member"]], "momentgw.pbc.kpts": [[20, "module-momentGW.pbc.kpts"]], "tol_decimals (momentgw.pbc.kpts.kpoints property)": [[20, "momentGW.pbc.kpts.KPoints.tol_decimals"]], "translation_vectors() (momentgw.pbc.kpts.kpoints method)": [[20, "momentGW.pbc.kpts.KPoints.translation_vectors"]], "wrap_around() (momentgw.pbc.kpts.kpoints method)": [[20, "momentGW.pbc.kpts.KPoints.wrap_around"]], "build_static_potential() (momentgw.pbc.qsgw.qskgw method)": [[21, "momentGW.pbc.qsgw.qsKGW.build_static_potential"]], "check_convergence() (momentgw.pbc.qsgw.qskgw method)": [[21, "momentGW.pbc.qsgw.qsKGW.check_convergence"]], "momentgw.pbc.qsgw": [[21, "module-momentGW.pbc.qsgw"]], "name (momentgw.pbc.qsgw.qskgw property)": [[21, "momentGW.pbc.qsgw.qsKGW.name"]], "project_basis() (momentgw.pbc.qsgw.qskgw static method)": [[21, "momentGW.pbc.qsgw.qsKGW.project_basis"]], "qskgw (class in momentgw.pbc.qsgw)": [[21, "momentGW.pbc.qsgw.qsKGW"]], "self_energy_to_moments() (momentgw.pbc.qsgw.qskgw static method)": [[21, "momentGW.pbc.qsgw.qsKGW.self_energy_to_moments"]], "solver (momentgw.pbc.qsgw.qskgw attribute)": [[21, "momentGW.pbc.qsgw.qsKGW.solver"]], "build_dd_moments() (momentgw.pbc.rpa.drpa method)": [[22, "momentGW.pbc.rpa.dRPA.build_dd_moments"]], "drpa (class in momentgw.pbc.rpa)": [[22, "momentGW.pbc.rpa.dRPA"]], "eval_diag_main_integral() (momentgw.pbc.rpa.drpa method)": [[22, "momentGW.pbc.rpa.dRPA.eval_diag_main_integral"]], "eval_diag_offset_integral() (momentgw.pbc.rpa.drpa method)": [[22, "momentGW.pbc.rpa.dRPA.eval_diag_offset_integral"]], "eval_main_integral() (momentgw.pbc.rpa.drpa method)": [[22, "momentGW.pbc.rpa.dRPA.eval_main_integral"]], "eval_offset_integral() (momentgw.pbc.rpa.drpa method)": [[22, "momentGW.pbc.rpa.dRPA.eval_offset_integral"]], "integrate() (momentgw.pbc.rpa.drpa method)": [[22, "momentGW.pbc.rpa.dRPA.integrate"]], "momentgw.pbc.rpa": [[22, "module-momentGW.pbc.rpa"]], "optimise_main_quad() (momentgw.pbc.rpa.drpa method)": [[22, 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\ No newline at end of file