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4 changes: 2 additions & 2 deletions doc/master/en/_sources/algorithm.rst.txt
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Expand Up @@ -92,7 +92,7 @@ Properties of the Pfaffian-Slater determinant
In this section, we explain some properties of the Pfaffian-Slater
determinant. We derive the general relation between a Pfaffian-Slater
determinant and a single Slater determinant in :ref:`Antiparallel Pfaffian <PfaffianAP>`
and :ref:`General Pfaffian <PfaffianP>` . We also discuss the meaning of the singular value
and :ref:`General Pfaffian <PfaffianP>` . We also discuss meaning of the singular value
decomposition of coefficients :math:`f_{ij}` in
:ref:`SVD <PfaffianSingular>`.

Expand Down Expand Up @@ -190,7 +190,7 @@ redundancy.
Relation between :math:`F_{IJ}` and :math:`\Phi_{In}` (the case of the general pairing)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

We extend the relationship between the Pfaffian-Slater wave function and the
We extend the relation between the Pfaffian-Slater wave function and the
single Slater wave function into the general pairing case including the
spin-parallel pairing. We define the Pfaffian-Slater wave function and
the single Slater wave function as
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521 changes: 479 additions & 42 deletions doc/master/en/_sources/expert.rst.txt

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2 changes: 1 addition & 1 deletion doc/master/en/_sources/intro.rst.txt
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Expand Up @@ -15,7 +15,7 @@ the low-energy effective models. One of the most reliable theoretical
tools for treating the strongly correlated electron systems is the exact
diagonalization method. However, applicable range of system size is
strongly limited in the exact diagonalization method. Variational Monte
Carlo method [Gros_ ] is one of the promising ways to perform
Carlo method [Gros_ ] is one of promising way to perform
the high-accuracy calculations for the larger system sizes beyond exact
diagonalization method. Although the strong limitation of the
variational wave function is the origin of the poor accuracy of the
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103 changes: 69 additions & 34 deletions doc/master/en/_sources/output.rst.txt
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Expand Up @@ -14,33 +14,41 @@ where both ``NDataIdxStart`` and ``NDataQtySmp`` are defined in
``ModPara`` file and zzz is a number given by ``NDataIdxStart`` in
``ModPara``.

+--------------------------------------+---------------------------------------------------------------+
| Name | Details for corresponding files |
+======================================+===============================================================+
| \*\*\*\_opt.dat | All optimized parameters. |
+--------------------------------------+---------------------------------------------------------------+
| \*\*\*\_gutzwiller\_opt.dat | Optimized gutzwiller factors. |
+--------------------------------------+---------------------------------------------------------------+
| \*\*\*\_jastrow\_opt.dat | Optimized jastrow factors. |
+--------------------------------------+---------------------------------------------------------------+
| \*\*\*\_doublonHolon2site\_opt.dat | Optimized 2-site doublon-holon correlation factors. |
+--------------------------------------+---------------------------------------------------------------+
| \*\*\*\_doublonHolon4site\_opt.dat | Optimized 4-site doublon-holon correlation factors. |
+--------------------------------------+---------------------------------------------------------------+
| \*\*\*\_orbital\_opt.dat | Optimized pair orbital factors. |
+--------------------------------------+---------------------------------------------------------------+
| xxx\_out\_yyy.dat | Energy and deviation. |
+--------------------------------------+---------------------------------------------------------------+
| xxx\_var\_yyy.dat | Progress information for optimizing variational parameters. |
+--------------------------------------+---------------------------------------------------------------+
| xxx\_CalcTimer.dat | Computation time for each processes. |
+--------------------------------------+---------------------------------------------------------------+
| xxx\_time\_zzz.dat | Progress information for MonteCalro samplings. |
+--------------------------------------+---------------------------------------------------------------+
| xxx\_cisajs\_yyy.dat | One body Green’s functions. |
+--------------------------------------+---------------------------------------------------------------+
| xxx\_cisajscktalt\_yyy.dat | Correlation functions. |
+--------------------------------------+---------------------------------------------------------------+
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| Name | Details for corresponding files |
+==========================================+========================================================================================================================+
| \*\*\*\_opt.dat | All optimized parameters. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| \*\*\*\_gutzwiller\_opt.dat | Optimized gutzwiller factors. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| \*\*\*\_jastrow\_opt.dat | Optimized jastrow factors. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| \*\*\*\_doublonHolon2site\_opt.dat | Optimized 2-site doublon-holon correlation factors. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| \*\*\*\_doublonHolon4site\_opt.dat | Optimized 4-site doublon-holon correlation factors. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| \*\*\*\_generalRBM\_physlayer\_opt.dat | Optimized variational parameters of the general RBM correlation factors only in a physical layer. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| \*\*\*\_generalRBM\_hiddenlayer\_opt.dat | Optimized variational parameters of the general RBM correlation factors only in a hidden layer. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| \*\*\*\_orbital\_opt.dat | Optimized variational parameters of the general RBM correlation factors which connect physical and hidden layers. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| \*\*\*\_orbital\_opt.dat | Optimized pair orbital factors. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| xxx\_out\_yyy.dat | Energy and deviation. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| xxx\_SRinfo.dat | Information related to SR optimization method. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| xxx\_var\_yyy.dat | Progress information for optimizing variational parameters. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| xxx\_CalcTimer.dat | Computation time for each processes. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| xxx\_time\_zzz.dat | Progress information for Monte Carlo samplings. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| xxx\_cisajs\_yyy.dat | One body Green’s functions. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| xxx\_cisajscktalt\_yyy.dat | Correlation functions. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+

Output file for variational parameters (\*\*\*\_opt.dat)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Expand All @@ -56,11 +64,11 @@ energy optimized by the SR method are outputted in the following order:
The type of average values is a complex number, while that of the
deviation is a real number. Since the initial values of all variational
parameters are specified at the beginning of the calculation, the
calculation of physical quantities is done by using this file.
calculation of physical quantities is done by using this file file.
Here, \*\*\* is the header indicated by ``CParaFileHead`` in ``ModPara``
file.

Output files for variational parameters at each step (xxx\_var\_yyy.dat)
Output files for variational parameters at each steps (xxx\_var\_yyy.dat)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

The average and deviation values of variational parameters and the
Expand Down Expand Up @@ -100,6 +108,13 @@ The optimized 4-site doublon-holon correlation factors by SR method are
outputted. The file format is same as the ``InDH4`` file defined in Sec.
:ref:`InputParam`.

Output files for general RBM factors(\*\*\*\_generalRBM\_physlayer\_opt.dat, \*\*\*\_generalRBM\_hiddenlayer\_opt.dat, \*\*\*\_generalRBM\_physhidden\_opt.dat)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

The optimized general RBM correlation factors by SR method are outputted.
The file format is same as the ``InGeneralRBM_PhysLayer``, ``InGeneralRBM_HiddenLayer`` and ``InGeneralRBM_PhysHidden`` files defined in Sec.
:ref:`InputParam`.

Output file for pair orbitals (\*\*\*\_orbital\_opt.dat)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Expand Down Expand Up @@ -135,12 +150,32 @@ where both ``NDataIdxStart`` and ``NDataQtySmp`` are defined in
2.072610167083121837e+02 2.029162857569105916e-01
...

xxx\_SRinfo.dat.dat
~~~~~~~~~~~~~~~~~~~~~

This file provides the optimization information by the SR method at each step.
From the left column, the number of variational parameters as complex numbers ``Npara``, the dimension of the S metric matrix ``Msize``, the number of variational parameters that are not optimized in the input files for trial wavefunctions such as ``Orbital``, the number of variational parameters cut by the value of ``DSROptRedCut`` in the ``ModPara`` file ``diagCut``, the maximum and minimum values of the diagonal components of the S matrix ``sDiagMax`` and ``sDiagMin``, the maximum value of the change in the variational parameters ``absRmax`` and its parameter index ``imax`` are outputted.
The header specified by ``CDataFileHead`` in the ``ModPara`` file is described in xxx.
An example of the file format is as follows.
Note that the number of imaginary parameters is counted in ``optCut`` when the variational parameters are treated as real variables (``ComplexType=0``).

::

#Npara Msize optCut diagCut sDiagMax sDiagMin absRmax imax
4 4 4 0 4.17626e-02 0.00000e+00 -1.60883e-01 4
4 4 4 0 3.53941e-02 0.00000e+00 1.63056e-01 0
4 4 4 0 3.28032e-02 0.00000e+00 1.69939e-01 0
4 4 4 0 3.31451e-02 0.00000e+00 1.92363e-01 0



xxx\_CalcTimer.dat
~~~~~~~~~~~~~~~~~~~

After finishing the calculation, the processing time is outputted in the
order of the name, the number assigned by the process, and the seconds at
each process. An example of outputted file is shown as follows.
After finishing calculation, the processing time is outputted in the
order of the name, the number assigned by the process and the seconds at
each processes. An example of outputted file is shown as follows.

::

Expand All @@ -160,7 +195,7 @@ xxx\_time\_zzz.dat
The calculation information at each bins are outputted in the order of
the sampling number, the acceptance ratio for hopping and exchange term
(acc\_hopp, acc\_ex), trial numbers to update for hopping and exchange
term (n\_hopp, n\_ex), and the time stamp. Here, xxx is the header
term (n\_hopp, n\_ex) and the time stamp. Here, xxx is the header
indicated by ``CDataFileHead`` in ``ModPara`` file and zzz is a number
given by ``NDataIdxStart`` in ``ModPara``. An example of outputted file
is shown as follows.
Expand Down Expand Up @@ -315,7 +350,7 @@ xxx\_ls\_out\_yyy.dat
~~~~~~~~~~~~~~~~~~~~~~

This file is the outputted files for :math:`\langle H \rangle`,
:math:`\langle H^2\rangle`, and the optimized parameter :math:`\alpha`
:math:`(\langle H^2\rangle - \langle H \rangle^2)/\langle H \rangle^2`, and the optimized parameter :math:`\alpha`
obtained by Power Lanczos method. This file is outputted when
``NVMCCalMode`` = 1, ``NLanczosmode`` = 1 or 2 are set in ``ModPara``
file. Here, xxx is the header indicated by ``CDataFileHead`` in
Expand Down
10 changes: 5 additions & 5 deletions doc/master/en/_sources/standard.rst.txt
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Expand Up @@ -42,7 +42,7 @@ An example of input file for the standard mode is shown below:
1. Parameters that must be specified (if not, ``vmcdry.out`` will
stop with error messages),

2. Parameters that are not necessary be specified (if not, default
2. Parameters that is not necessary be specified (if not, default
values are used),

3. Parameters that must not be specified (if specified,
Expand All @@ -52,7 +52,7 @@ An example of input file for the standard mode is shown below:
system. If you choose "model=spin", you should not specify
":math:`t`".

We explain each keyword as follows:
We explain each keywords as follows:

Parameters about the kind of a calculation
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Expand Down Expand Up @@ -110,7 +110,7 @@ Parameters about the kind of a calculation
[Eqn. :eq:`hubbard` ], the :math:`S_z`-unconserved Spin model
[Eqn. :eq:`spin` ], and the :math:`S_z`-unconserved Kondo
lattice model [Eqn. :eq:`kondo` ], respectively. Note: Although
these flags have a word "GC"(=grandcanonical), the number of electrons
these flags has a word "GC"(=grandcanonical), the number of electrons
are conserved in these system.

- ``lattice``
Expand Down Expand Up @@ -232,11 +232,11 @@ using the following two methods.
**Type :** Integer

**Description :** We can specify two vectors
(:math:`{\vec a}_0, {\vec a}_1`) that surround the numerical cell
(:math:`{\vec a}_0, {\vec a}_1`) that surrounds the numerical cell
(Fig. :num:`unitlatticepng` ). These vectors should be
specified in the Fractional coordinate.

If we use both of these methods, ``vmcdry.out`` stops.
If we use both of these method, ``vmcdry.out`` stops.

We can check the shape of the numerical cell by using a file
``lattice.gp`` (only for square, trianguler, honeycomb, and kagome
Expand Down
4 changes: 2 additions & 2 deletions doc/master/en/_sources/start.rst.txt
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Expand Up @@ -268,7 +268,7 @@ We can calculate by using these modes as follows:

#. Run

Run an executable ``vmc.out`` in terminal by specifying the name of
Run a executable ``vmc.out`` in terminal by specifying the name of
input file written in previous step (option ``-s`` is required).

.. code-block:: bash
Expand Down Expand Up @@ -296,7 +296,7 @@ We can calculate by using these modes as follows:

In the above case, the calculation starts as soon as input files for
Expert mode are generated. If we only generate files without starting
the calculation, we can use an executable ``vmcdry.out`` as follows
the calculation, we can use a executable ``vmcdry.out`` as follows
(MPI is not used in this step):

.. code-block:: bash
Expand Down
2 changes: 1 addition & 1 deletion doc/master/en/_sources/tutorial.rst.txt
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Expand Up @@ -267,7 +267,7 @@ The details of these outputted files are shown in :ref:`OutputFile`.
Output results
^^^^^^^^^^^^^^

After finishing the calculation normally, the files for the energy, the
After finishing calculation normally, the files for the energy, the
deviation, the optimized variational parameters and the time of
execution for each calculation steps are outputted in ``output/``
directory. In the following, the outputted files are shown
Expand Down
4 changes: 2 additions & 2 deletions doc/master/en/_sources/wannier/format.rst.txt
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Expand Up @@ -27,9 +27,9 @@ By editing this file, we can modify the number of orbitals treated in HPhi/mVMC.

* Line 4

The number of orbitals per unit cell treated by mVMC/HPhi.
The number of orbitals par unit cell treated by mVMC/HPhi.
When we reduce the number by editing this file,
the model includes the same number of orbitals from the top.
the model including the same number of orbitals from the top.

* Line 5 - end

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6 changes: 3 additions & 3 deletions doc/master/en/_sources/wannier/tutorial.rst.txt
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Expand Up @@ -10,7 +10,7 @@ We use QuantumESPRESSO for the DFT calculation.
Input files are served in ``samples/Wannier/Sr2CuO3`` directory.


In actual studies, the input files, etc. of each solver should be modified for more high accuracy calculation.
In actual studies, the input files etc. of each solver should be modified for more high accuracy calculation.
Please refer to the manuals of each solver for the details of the input files.

SCF calculation of charge density
Expand Down Expand Up @@ -107,9 +107,9 @@ Quantum lattice mode for HPhi/mVMC
----------------------------------

Using standard mode of HPhi/mVMC, the calculation will be done by reading the files in ``dir-model`` folder.
First, the files in ``dir-model`` directory should be moved to the current directory.
First, the files in ``dir-model`` directory should be moved to the current directry.
Then, the calculation will be started by using standard mode.
For example, in HPhi, the calculation will be done by typing the following command:
For example, in HPhi, the calculation will be dobe by typing the following command:

:download:`stan.in <../../../../samples/Wannier/Sr2CuO3/stan.in>`

Expand Down
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