Merge branch 'main' of github.com:issp-center-dev/H-wave

issp-center-dev · Aug 20, 2024 · 0258c41 · 0258c41
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diff --git a/README.md b/README.md
@@ -48,6 +48,11 @@ This software was developed with the support of
 "Project for Advancement of Software Usability in Materials Science"
 of The Institute for Solid State Physics, The University of Tokyo.
 
+We would appreciate it if you cite the following article in your research with H-wave:
+H-wave -- A Python package for the Hartree-Fock approximation and the random phase approximation,
+Tatsumi Aoyama, Kazuyoshi Yoshimi, Kota Ido, Yuichi Motoyama, Taiki Kawamura, Takahiro Misawa, Takeo Kato, and Akito Kobayashi,
+[Computer Physics Communications, 298, 109087 (2024)](https://doi.org/10.1016/j.cpc.2024.109087).
+
 ## Official page
 
 - [H-wave project site](https://www.pasums.issp.u-tokyo.ac.jp/h-wave/en)

diff --git a/docs/en/source/howtouse/ho-index.rst b/docs/en/source/howtouse/ho-index.rst
@@ -28,7 +28,7 @@ Basic usage
 
     .. code-block:: bash
 
-       $ pip install h-wave
+       $ pip install hwave
 
   - From source:
 

diff --git a/docs/en/source/index.rst b/docs/en/source/index.rst
@@ -13,6 +13,14 @@ License
 
 The distribution of the program package and the source codes for H-wave follow GNU General Public License version 3 (GPL v3) or later.
 
+We hope that you would cite the following paper on H-wave or refer to the DOI when you publish your research using H-wave:
+
+  H-wave -- A Python package for the Hartree-Fock approximation and the random phase approximation,
+  Tatsumi Aoyama, Kazuyoshi Yoshimi, Kota Ido, Yuichi Motoyama, Taiki Kawamura, Takahiro Misawa, Takeo Kato, and Akito Kobayashi,
+  Computer Physics Communications, 298, 109087 (2024)
+
+  `DOI:10.1016/j.cpc.2024.109087 <https://doi.org/10.1016/j.cpc.2024.109087>`_.
+
 Contributors
 ----------------------------------------------------------------
 

diff --git a/docs/en/source/rpa/filespecification/inputfiles/interaction.rst b/docs/en/source/rpa/filespecification/inputfiles/interaction.rst
@@ -140,6 +140,6 @@ Usage rules
 
 -  The translation vectors need to be enclosed within the CellShape. If the range of ``r_x``, ``r_y``, or ``r_z`` exceeds the extent of ``x``, ``y``, or ``z`` dimension of CellShape, the program terminates with an error.
 
--  When ``mode.enable_spin_orbital`` is set to ``true``, the orbital indices of Transfer term are interpreted as the extended orbital indices including spin degree of freedom that ranges from 1 to :math:`2 N_\text{orbital}`. Otherwise, only the entries with the orbital indices from 1 to :math:`N_\text{orbital}` are taken into account.
+-  When ``mode.enable_spin_orbital`` is set to ``true``, the orbital indices of Transfer term are interpreted as the extended orbital indices including spin degree of freedom that ranges from 1 to :math:`2 N_\text{orbital}`, in which the indices :math:`1 \dots N_\text{orbital}` correspond to spin-up, and the indices :math:`N_\text{orbital}+1 \dots 2N_\text{orbital}` correspond to spin-down. Otherwise, only the entries with the orbital indices from 1 to :math:`N_\text{orbital}` are taken into account.
 
 .. raw:: latex
diff --git a/docs/en/source/uhfk/filespecification/config/index_config.rst b/docs/en/source/uhfk/filespecification/config/index_config.rst
@@ -48,6 +48,15 @@ Parameters
   **Description :**
   If ``true``, include the Fock term in the Hamiltonian, otherwise, exclude it (Hartree approximation).
 
+- ``enable_spin_orbital`` (default value is ``false``)
+
+  **Type :**
+  Boolean
+
+  **Description :**
+  This parameter specifies whether to allow spin-orbital interaction.
+  If it is set to true, the orbital indices in Transfer term are interpreted in the way that they include the orbital index :math:`\alpha` and the spin index :math:`s` by :math:`\alpha + N_\text{orb} \cdot s`.
+
 ``mode.param`` section
 ================================
 

diff --git a/docs/en/source/uhfk/filespecification/inputfiles_uhfk/interaction.rst b/docs/en/source/uhfk/filespecification/inputfiles_uhfk/interaction.rst
@@ -136,4 +136,8 @@ Usage rules
 
 -  The unspecified elements of the coefficient matrix are assumed to be zero.
 
+-  The translation vectors need to be enclosed within the CellShape. If the range of ``r_x``, ``r_y``, or ``r_z`` exceeds the extent of ``x``, ``y``, or ``z`` dimension of CellShape, the program terminates with an error.
+
+-  When ``mode.enable_spin_orbital`` is set to ``true``, the orbital indices of Transfer term are interpreted as the extended orbital indices including spin degree of freedom that ranges from 1 to :math:`2 N_\text{orbital}`, in which the indices :math:`1 \dots N_\text{orbital}` correspond to spin-up, and the indices :math:`N_\text{orbital}+1 \dots 2N_\text{orbital}` correspond to spin-down. Otherwise, only the entries with the orbital indices from 1 to :math:`N_\text{orbital}` are taken into account.
+
 .. raw:: latex
diff --git a/docs/ja/source/howtouse/ho-index.rst b/docs/ja/source/howtouse/ho-index.rst
@@ -37,7 +37,7 @@
 
       .. code-block:: bash
 
-        $ pip install h-wave
+        $ pip install hwave
 
     - ソースパッケージから
 

diff --git a/docs/ja/source/index.rst b/docs/ja/source/index.rst
@@ -11,6 +11,14 @@ H-waveは遍歴電子系を対象に非制限Hartree-Fock(UHF)近似計算およ
 --------------
 本ソフトウェアのプログラムパッケージおよびソースコード一式はGNU General Public License version 3 (GPL v3) に準じて配布されています。
 
+H-wave を引用する際には、以下の H-wave に関する論文を引用またはDOIを記載してください。
+
+  H-wave -- A Python package for the Hartree-Fock approximation and the random phase approximation,
+  Tatsumi Aoyama, Kazuyoshi Yoshimi, Kota Ido, Yuichi Motoyama, Taiki Kawamura, Takahiro Misawa, Takeo Kato, and Akito Kobayashi,
+  Computer Physics Communications, 298, 109087 (2024)
+
+  `DOI:10.1016/j.cpc.2024.109087 <https://doi.org/10.1016/j.cpc.2024.109087>`_.
+
 開発貢献者
 --------------
 

diff --git a/docs/ja/source/rpa/filespecification/inputfiles/interaction.rst b/docs/ja/source/rpa/filespecification/inputfiles/interaction.rst
@@ -127,7 +127,7 @@
 -  並進ベクトルは全て ``CellShape`` 内に収まるとします。
    ``r_x``, ``r_y``, ``r_z`` の範囲が ``CellShape`` のx,y,z軸のサイズを超える場合はエラーで終了します。
 
--  ``mode.enable_spin_orbital`` が ``true`` の場合、Transfer項の軌道のインデックスはスピン自由度を含む一般化軌道インデックスと読み替え、1〜 :math:`2 N_\text{orbital}` の値をとります。 ``mode.enable_spin_orbital`` が ``false`` の場合は、インデックスの範囲が 1〜 :math:`N_\text{orbital}` の行のみ考慮します。
+-  ``mode.enable_spin_orbital`` が ``true`` の場合、Transfer項の軌道のインデックスはスピン自由度を含む一般化軌道インデックスと読み替え、1〜 :math:`2 N_\text{orbital}` の値をとります。1〜 :math:`N_\text{orbital}` が spin up、:math:`N_\text{orbital}+1` 〜 :math:`2 N_\text{orbital}` が spin down に対応します。 ``mode.enable_spin_orbital`` が ``false`` の場合は、インデックスの範囲が 1〜 :math:`N_\text{orbital}` の行のみ考慮します。
 
 
 .. raw:: latex
diff --git a/docs/ja/source/uhfk/filespecification/config/index_config.rst b/docs/ja/source/uhfk/filespecification/config/index_config.rst
@@ -42,6 +42,13 @@ TOML形式
 
   **説明 :** ``true`` の場合にはFock項を考慮し、 ``false`` の場合にはHartree項のみ取り扱います。
 
+- ``enable_spin_orbital``
+
+  **形式 :** bool型 (デフォルトは false)
+
+  **説明 :** スピン軌道相互作用を有効にします。Transfer項の軌道のインデックスはスピン自由度を含む形に解釈されます。インデックスの対応は、軌道 :math:`\alpha` とスピン :math:`s` に対して :math:`\alpha + N_\text{orb} \cdot s` となります。
+
+
 ``mode.param`` セクション
 ================================
 

diff --git a/docs/ja/source/uhfk/filespecification/inputfiles_uhfk/interaction.rst b/docs/ja/source/uhfk/filespecification/inputfiles_uhfk/interaction.rst
@@ -125,4 +125,6 @@
 -  並進ベクトルは全て ``CellShape`` 内に収まるとします。
    ``r_x``, ``r_y``, ``r_z`` の範囲が ``CellShape`` のx,y,z軸のサイズを超える場合はエラーで終了します。
 
+-  ``mode.enable_spin_orbital`` が ``true`` の場合、Transfer項の軌道のインデックスはスピン自由度を含む一般化軌道インデックスと読み替え、1〜 :math:`2 N_\text{orbital}` の値をとります。1〜 :math:`N_\text{orbital}` が spin up、:math:`N_\text{orbital}+1` 〜 :math:`2 N_\text{orbital}` が spin down に対応します。 ``mode.enable_spin_orbital`` が ``false`` の場合は、インデックスの範囲が 1〜 :math:`N_\text{orbital}` の行のみ考慮します。
+
 .. raw:: latex