Skip to content

Commit

Permalink
Merge pull request #58 from k-ido/mod_docs
Browse files Browse the repository at this point in the history 
Update docs
  • Loading branch information
@tmisawa
tmisawa authored Oct 1, 2024
2 parents 0e79814 + b68692c commit 5f0d9a2
Show file tree
Hide file tree
Showing 4 changed files with 141 additions and 97 deletions.
115 changes: 65 additions & 50 deletions doc/en/source/expert.rst
View file
Original file line number Diff line number Diff line change
Expand Up @@ -243,47 +243,52 @@ User rules

- When the head of line is ``#``, the line is skipped.

===================== ===================================================================================
Keywords Details for corresponding files
===================== ===================================================================================
ModPara :math:`^*` Parameters for calculation.
LocSpin :math:`^*` Configurations of the local spins for Hamiltonian.
Trans Transfer and chemical potential for Hamiltonian.
InterAll Two-body interactions for Hamiltonian.
CoulombIntra CoulombIntra interactions.
CoulombInter CoulombInter interactions.
Hund Hund couplings.
PairHop Pair hopping couplings.
Exchange Exchange couplings.
Gutzwiller Gutzwiller factors.
Jastrow Charge Jastrow factors.
DH2 2-site doublon-holon correlation factors.
DH4 4-site doublon-holon correlation factors.
GeneralRBM_PhysLayer A part of the general RBM correlation factor including variational parameters in a physical layer :math:`\alpha_{i\sigma}`.

GeneralRBM_HiddenLayer A part of the general RBM correlation factor including variational parameters in a hidden layer :math:`\h_{k}`.
GeneralRBM_PhysHidden A part of the general RBM correlation factor including variational parameters which connect physical and hidden layers :math:`\W_{i\sigma k}`.
Orbital :math:`^*` Pair orbital factors with anti-parallel spins :math:`f_{i\uparrow j\downarrow}`.
OrbitalAntiParallel Pair orbital factors with anti-parallel spins :math:`f_{i\uparrow j\downarrow}`.
OrbitalParallel Pair orbital factors with parallel spins :math:`f_{i\sigma j\sigma}`.
OrbitalGeneral Pair orbital factors :math:`f_{i\sigma_1 j\sigma_2}`.
TransSym :math:`^*` Translational and lattice symmetry operation.
InGutzwiller Initial values of Gutzwiller factors.
InJastrow Initial values of charge Jastrow factors.
InDH2 Initial values of 2-site doublon-holon correlation factors.
InDH4 Initial values of 4-site doublon-holon correlation factors.
InGeneralRBM_PhysLayer Initial values of variational parameters of the general RBM correlation factors in a physical layer :math:`\alpha_{i\sigma}`.
InGeneralRBM_HiddenLayer Initial values of variational parameters of the general RBM correlation factors in a hidden layer :math:`\h_{k}`.
InGeneralRBM_PhysHidden Initial values of variational parameters of the general RBM correlation factors which connect physical and hidden layers :math:`\W_{i\sigma k}`.
InOrbital Initial values of pair orbital factors :math:`f_{i\uparrow j\downarrow}`.
InOrbitalAntiParallel Initial values of pair orbital factors :math:`f_{i\uparrow j\downarrow}`.
InOrbitalParallel Initial values of pair orbital factors :math:`f_{i\sigma j\sigma}`.
InOrbitalGeneral Initial values of pair orbital factors :math:`f_{i\sigma_1 j\sigma_2}`.
OneBodyG Output components for Green functions
:math:`\langle c_{i\sigma}^{\dagger}c_{j\sigma}\rangle`
TwoBodyG Output components for Correlation functions
:math:`\langle c_{i\sigma}^{\dagger}c_{j\sigma}c_{k\tau}^{\dagger}c_{l\tau}\rangle`
===================== ===================================================================================
======================== ===================================================================================
Keywords Details for corresponding files
======================== ===================================================================================
ModPara :math:`^*` Parameters for calculation.
LocSpin :math:`^*` Configurations of the local spins for Hamiltonian.
Trans Transfer and chemical potential for Hamiltonian.
InterAll Two-body interactions for Hamiltonian.
CoulombIntra CoulombIntra interactions.
CoulombInter CoulombInter interactions.
Hund Hund couplings.
PairHop Pair hopping couplings.
Exchange Exchange couplings.
Gutzwiller Gutzwiller factors.
Jastrow Charge Jastrow factors.
DH2 2-site doublon-holon correlation factors.
DH4 4-site doublon-holon correlation factors.
GeneralRBM_PhysLayer A part of the general RBM correlation factor including variational parameters
in a physical layer :math:`\alpha_{i\sigma}`.
GeneralRBM_HiddenLayer A part of the general RBM correlation factor including variational parameters
in a hidden layer :math:`h_{k}`.
GeneralRBM_PhysHidden A part of the general RBM correlation factor including variational parameters
which connect physical and hidden layers :math:`W_{i\sigma k}`.
Orbital :math:`^*` Pair orbital factors with anti-parallel spins :math:`f_{i\uparrow j\downarrow}`.
OrbitalAntiParallel Pair orbital factors with anti-parallel spins :math:`f_{i\uparrow j\downarrow}`.
OrbitalParallel Pair orbital factors with parallel spins :math:`f_{i\sigma j\sigma}`.
OrbitalGeneral Pair orbital factors :math:`f_{i\sigma_1 j\sigma_2}`.
TransSym :math:`^*` Translational and lattice symmetry operation.
InGutzwiller Initial values of Gutzwiller factors.
InJastrow Initial values of charge Jastrow factors.
InDH2 Initial values of 2-site doublon-holon correlation factors.
InDH4 Initial values of 4-site doublon-holon correlation factors.
InGeneralRBM_PhysLayer Initial values of variational parameters of the general RBM correlation factors
in a physical layer :math:`\alpha_{i\sigma}`.
InGeneralRBM_HiddenLayer Initial values of variational parameters of the general RBM correlation factors
in a hidden layer :math:`h_{k}`.
InGeneralRBM_PhysHidden Initial values of variational parameters of the general RBM correlation factors
which connect physical and hidden layers :math:`W_{i\sigma k}`.
InOrbital Initial values of pair orbital factors :math:`f_{i\uparrow j\downarrow}`.
InOrbitalAntiParallel Initial values of pair orbital factors :math:`f_{i\uparrow j\downarrow}`.
InOrbitalParallel Initial values of pair orbital factors :math:`f_{i\sigma j\sigma}`.
InOrbitalGeneral Initial values of pair orbital factors :math:`f_{i\sigma_1 j\sigma_2}`.
OneBodyG Output components for Green functions
:math:`\langle c_{i\sigma}^{\dagger}c_{j\sigma}\rangle`
TwoBodyG Output components for Correlation functions
:math:`\langle c_{i\sigma}^{\dagger}c_{j\sigma}c_{k\tau}^{\dagger}c_{l\tau}\rangle`
======================== ===================================================================================

ModPara file (modpara.def)
~~~~~~~~~~~~~~~~~~~~~~~~~~
Expand Down Expand Up @@ -1850,7 +1855,7 @@ User rules


GeneralRBM_PhysLayer file
~~~~~~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
In the general RBM correlation factors,

.. math::
Expand Down Expand Up @@ -1982,7 +1987,7 @@ User rules


GeneralRBM_HiddenLayer file
~~~~~~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
In the general RBM correlation factors,

.. math::
Expand Down Expand Up @@ -2108,7 +2113,7 @@ User rules


GeneralRBM_PhysHidden file
~~~~~~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
In the general RBM correlation factors,

.. math::
Expand Down Expand Up @@ -2259,6 +2264,7 @@ This file sets the calculation conditions of pair orbitals
|\phi_{\rm pair} \rangle = \left[\sum_{i, j=1}^{N_s}
f_{ij}c_{i\uparrow}^{\dagger}c_{j\downarrow}^{\dagger} \right]^{N/2}|0 \rangle.
Site numbers :math:`i, j` and the variational parameters :math:`f_{ij}`
are indicated. An example of the file format is shown as follows.

Expand Down Expand Up @@ -2689,10 +2695,10 @@ not done. An example of the file format is shown as follows.
====================================
== TrIdx_TrWeight_and_TrIdx_i_xi ==
====================================
0 1.000000
1 1.000000
2 1.000000
3 1.000000
0 1.000000 0.000000
1 1.000000 0.000000
2 1.000000 0.000000
3 1.000000 0.000000
0 0 0
(continue...)
3 12 1
Expand All @@ -2710,7 +2716,7 @@ projection patterns as :math:`N_{\rm TS}`, respectively.

- Lines 3 - 5: Header

- Lines 6 - (5+ :math:`N_{\rm TS})`: [int02] [double01]
- Lines 6 - (5+ :math:`N_{\rm TS})`: [int02] [double01] [double02]

- Lines (6+ :math:`N_{\rm TS}`) - (5+ :math:`(N_s+1) \times N_{\rm TS}`):
[int03] [int04] [int05] [int06]
Expand Down Expand Up @@ -2745,9 +2751,18 @@ Parameters
**Type :** double-type (blank parameter not allowed)

**Description :** The weight
:math:`p_{\alpha}\cos ({\boldsymbol K}\cdot {\boldsymbol R})` of the projection
Real part of :math:`p_{\alpha}\cos ({\boldsymbol K}\cdot {\boldsymbol R})` of the projection
pattern :math:`(\alpha, {\boldsymbol R})`.

- [ double02 ]

**Type :** double-type (blank parameter not allowed)

**Description :** The weight
Imaginary part of :math:`p_{\alpha}\cos ({\boldsymbol K}\cdot {\boldsymbol R})` of the projection
pattern :math:`(\alpha, {\boldsymbol R})`.


- [ int03 ]

**Type :** int-type (blank parameter not allowed)
Expand Down
26 changes: 24 additions & 2 deletions doc/en/source/output.rst
View file
Original file line number Diff line number Diff line change
Expand Up @@ -37,11 +37,13 @@ where both ``NDataIdxStart`` and ``NDataQtySmp`` are defined in
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| 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\_time\_zzz.dat | Progress information for Monte Carlo samplings. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
| xxx\_cisajs\_yyy.dat | One body Green’s functions. |
+------------------------------------------+------------------------------------------------------------------------------------------------------------------------+
Expand Down Expand Up @@ -148,6 +150,26 @@ 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
~~~~~~~~~~~~~~~~~~~

Expand Down Expand Up @@ -328,7 +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
Loading

0 comments on commit 5f0d9a2

Please sign in to comment.