mirror of
https://github.com/LCPQ/quantum_package
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merge with toto
This commit is contained in:
commit
be17b9b064
37
TODO
37
TODO
@ -1,3 +1,16 @@
|
|||||||
|
* Virer tous les modules qui sont dans plugins
|
||||||
|
|
||||||
|
# qp_module
|
||||||
|
|
||||||
|
* Permettre aux utilisateurs de facilement deposer des plugins dans plugins via une commande
|
||||||
|
* Permettre de descendre plus bas dans l'arborescence de plugins pour permettre des `git clone` dans le repertoire plugins
|
||||||
|
* Mettre les fichiers de test dans le directory source
|
||||||
|
* Mettre le fichier LIB
|
||||||
|
* Mettre les fichiers install.sh dans les modules externes
|
||||||
|
|
||||||
|
# Web/doc
|
||||||
|
|
||||||
|
* Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package
|
||||||
* Manu : README
|
* Manu : README
|
||||||
* data_energy_and_density
|
* data_energy_and_density
|
||||||
* dft_keywords
|
* dft_keywords
|
||||||
@ -5,17 +18,17 @@
|
|||||||
* dft_utils_one_body
|
* dft_utils_one_body
|
||||||
* dm_for_dft
|
* dm_for_dft
|
||||||
* integrals_erf
|
* integrals_erf
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
# Exterieur
|
||||||
|
|
||||||
* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html
|
* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html
|
||||||
* Virer tous les modules qui sont dans plugins
|
|
||||||
* Permettre aux utilisateurs de facilement deposer des plugins dans plugins via une commande
|
|
||||||
* Permettre de descendre plus bas dans l'arborescence de plugins pour permettre des `git clone` dans le repertoire plugins
|
|
||||||
* Mettre les fichiers de test dans le directory source
|
|
||||||
* Separer les integrales bielectroniques en AO et MO
|
|
||||||
* Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package
|
|
||||||
* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
|
* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
|
||||||
* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
|
* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
|
||||||
|
|
||||||
* Plus de tests:
|
|
||||||
|
# Tests:
|
||||||
|
|
||||||
* CIS
|
* CIS
|
||||||
* CISD
|
* CISD
|
||||||
@ -27,7 +40,7 @@
|
|||||||
* DFT
|
* DFT
|
||||||
|
|
||||||
|
|
||||||
* User doc:
|
# User doc:
|
||||||
|
|
||||||
* qp_create_ezfio_from_xyz
|
* qp_create_ezfio_from_xyz
|
||||||
* qp_set_frozen_core
|
* qp_set_frozen_core
|
||||||
@ -42,12 +55,12 @@
|
|||||||
* Running in parallel
|
* Running in parallel
|
||||||
* Parameters for selection (Generators/selectors)
|
* Parameters for selection (Generators/selectors)
|
||||||
|
|
||||||
* Programmers doc:
|
# Programmers doc:
|
||||||
|
|
||||||
* Example : Simple Hartree-Fock program from scratch
|
* Example : Simple Hartree-Fock program from scratch
|
||||||
* Examples : subroutine example_module
|
* Examples : subroutine example_module
|
||||||
|
|
||||||
* Config file for Cray
|
# Config file for Cray
|
||||||
* Implicit none obligatoire
|
|
||||||
|
# EZFIO sans fork
|
||||||
|
|
||||||
* EZFIO sans fork
|
|
||||||
|
@ -52,7 +52,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
|||||||
#
|
#
|
||||||
[DEBUG]
|
[DEBUG]
|
||||||
FC : -g -traceback
|
FC : -g -traceback
|
||||||
FCFLAGS : -xSSE2 -C -fpe0
|
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
||||||
|
|
||||||
# OpenMP flags
|
# OpenMP flags
|
||||||
#################
|
#################
|
||||||
|
@ -34,6 +34,7 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
FC : -traceback
|
FC : -traceback
|
||||||
FCFLAGS : -xAVX -O2 -ip -ftz -g
|
FCFLAGS : -xAVX -O2 -ip -ftz -g
|
||||||
|
|
||||||
|
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
#################
|
#################
|
||||||
#
|
#
|
||||||
@ -41,6 +42,7 @@ FCFLAGS : -xAVX -O2 -ip -ftz -g
|
|||||||
FC : -p -g
|
FC : -p -g
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
||||||
|
|
||||||
|
|
||||||
# Debugging flags
|
# Debugging flags
|
||||||
#################
|
#################
|
||||||
#
|
#
|
||||||
@ -52,7 +54,8 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
|||||||
#
|
#
|
||||||
[DEBUG]
|
[DEBUG]
|
||||||
FC : -g -traceback
|
FC : -g -traceback
|
||||||
FCFLAGS : -xSSE4.2 -C -fpe0
|
FCFLAGS : -xSSE4.2 -C -fpe0 -implicitnone
|
||||||
|
|
||||||
|
|
||||||
# OpenMP flags
|
# OpenMP flags
|
||||||
#################
|
#################
|
||||||
|
@ -32,6 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
#
|
#
|
||||||
[OPT]
|
[OPT]
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
|
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
|
||||||
|
|
||||||
# !xAVX
|
# !xAVX
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
#################
|
#################
|
||||||
@ -40,6 +41,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
|
|||||||
FC : -p -g
|
FC : -p -g
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
||||||
|
|
||||||
|
|
||||||
# Debugging flags
|
# Debugging flags
|
||||||
#################
|
#################
|
||||||
#
|
#
|
||||||
@ -51,7 +53,8 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
|||||||
#
|
#
|
||||||
[DEBUG]
|
[DEBUG]
|
||||||
FC : -g -traceback
|
FC : -g -traceback
|
||||||
FCFLAGS : -xSSE2 -C -fpe0
|
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
||||||
|
|
||||||
|
|
||||||
# OpenMP flags
|
# OpenMP flags
|
||||||
#################
|
#################
|
||||||
|
@ -1,62 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -mkl=[parallel|sequential] : Use the MKL library
|
|
||||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : ifort
|
|
||||||
LAPACK_LIB : -mkl=parallel
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 1 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -xHost : Compile a binary optimized for the current architecture
|
|
||||||
# -O2 : O3 not better than O2.
|
|
||||||
# -ip : Inter-procedural optimizations
|
|
||||||
# -ftz : Flushes denormal results to zero
|
|
||||||
#
|
|
||||||
[OPT]
|
|
||||||
FCFLAGS : -axSSE4.2,AVX,CORE-AVX2 -O2 -ip -ftz -g -traceback
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -traceback : Activate backtrace on runtime
|
|
||||||
# -fpe0 : All floating point exaceptions
|
|
||||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FC : -g -traceback
|
|
||||||
FCFLAGS : -xSSE2 -C -fpe0
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -openmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -37,12 +37,14 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
[OPT]
|
[OPT]
|
||||||
FCFLAGS : -Ofast -march=native
|
FCFLAGS : -Ofast -march=native
|
||||||
|
|
||||||
|
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
#################
|
#################
|
||||||
#
|
#
|
||||||
[PROFILE]
|
[PROFILE]
|
||||||
FC : -p -g
|
FC : -p -g
|
||||||
FCFLAGS : -Ofast
|
FCFLAGS : -Ofast -fimplicit-none
|
||||||
|
|
||||||
|
|
||||||
# Debugging flags
|
# Debugging flags
|
||||||
#################
|
#################
|
||||||
@ -53,6 +55,7 @@ FCFLAGS : -Ofast
|
|||||||
[DEBUG]
|
[DEBUG]
|
||||||
FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
|
FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
|
||||||
|
|
||||||
|
|
||||||
# OpenMP flags
|
# OpenMP flags
|
||||||
#################
|
#################
|
||||||
#
|
#
|
||||||
|
@ -738,6 +738,20 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: give_all_erf_kl_ao
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine give_all_erf_kl_ao(integrals_ao,mu_in,C_center)
|
||||||
|
|
||||||
|
File: :file:`pot_ao_erf_ints.irp.f`
|
||||||
|
|
||||||
|
subroutine that returs all integrals over r of type erf(mu_in * |r-C_center|)/|r-C_center|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: give_polynom_mult_center_mono_elec
|
.. c:function:: give_polynom_mult_center_mono_elec
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -753,6 +767,34 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: give_polynom_mult_center_mono_elec_erf
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine give_polynom_mult_center_mono_elec_erf(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in)
|
||||||
|
|
||||||
|
File: :file:`pot_ao_erf_ints.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: give_polynom_mult_center_mono_elec_erf_opt
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine give_polynom_mult_center_mono_elec_erf_opt(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center)
|
||||||
|
|
||||||
|
File: :file:`pot_ao_erf_ints.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: int_gaus_pol
|
.. c:function:: int_gaus_pol
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -783,6 +825,34 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: nai_pol_mult_erf
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision function NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in,mu_in)
|
||||||
|
|
||||||
|
File: :file:`pot_ao_erf_ints.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: nai_pol_mult_erf_ao
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision function NAI_pol_mult_erf_ao(i_ao,j_ao,mu_in,C_center)
|
||||||
|
|
||||||
|
File: :file:`pot_ao_erf_ints.irp.f`
|
||||||
|
|
||||||
|
computes the following integral : int[-infty;+infty] dr AO_i_ao (r) AO_j_ao(r) erf(mu_in * |r-C_center|)/|r-C_center|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: overlap_bourrin_deriv_x
|
.. c:function:: overlap_bourrin_deriv_x
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
82
docs/source/modules/becke_numerical_grid.rst
Normal file
82
docs/source/modules/becke_numerical_grid.rst
Normal file
@ -0,0 +1,82 @@
|
|||||||
|
.. _becke_numerical_grid:
|
||||||
|
|
||||||
|
.. program:: becke_numerical_grid
|
||||||
|
|
||||||
|
.. default-role:: option
|
||||||
|
|
||||||
|
====================
|
||||||
|
Becke Numerical Grid
|
||||||
|
====================
|
||||||
|
|
||||||
|
This module contains all quantities needed to build the Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions.
|
||||||
|
|
||||||
|
This grid is built as the reunion of a spherical grid around each atom. Each spherical grid contains a certain number of radial and angular points.
|
||||||
|
|
||||||
|
For a simple example of how to use the grid, see example.irp.f.
|
||||||
|
|
||||||
|
The spherical integration uses Lebedev-Laikov grids, which was used from the code distributed through CCL (http://www.ccl.net/).
|
||||||
|
See next section for explanations and citation policies.
|
||||||
|
|
||||||
|
.. code-block:: text
|
||||||
|
|
||||||
|
This subroutine is part of a set of subroutines that generate
|
||||||
|
Lebedev grids [1-6] for integration on a sphere. The original
|
||||||
|
C-code [1] was kindly provided by Dr. Dmitri N. Laikov and
|
||||||
|
translated into fortran by Dr. Christoph van Wuellen.
|
||||||
|
This subroutine was translated using a C to fortran77 conversion
|
||||||
|
tool written by Dr. Christoph van Wuellen.
|
||||||
|
|
||||||
|
Users of this code are asked to include reference [1] in their
|
||||||
|
publications, and in the user- and programmers-manuals
|
||||||
|
describing their codes.
|
||||||
|
|
||||||
|
This code was distributed through CCL (http://www.ccl.net/).
|
||||||
|
|
||||||
|
[1] V.I. Lebedev, and D.N. Laikov
|
||||||
|
"A quadrature formula for the sphere of the 131st
|
||||||
|
algebraic order of accuracy"
|
||||||
|
Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481.
|
||||||
|
|
||||||
|
[2] V.I. Lebedev
|
||||||
|
"A quadrature formula for the sphere of 59th algebraic
|
||||||
|
order of accuracy"
|
||||||
|
Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286.
|
||||||
|
|
||||||
|
[3] V.I. Lebedev, and A.L. Skorokhodov
|
||||||
|
"Quadrature formulas of orders 41, 47, and 53 for the sphere"
|
||||||
|
Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592.
|
||||||
|
|
||||||
|
[4] V.I. Lebedev
|
||||||
|
"Spherical quadrature formulas exact to orders 25-29"
|
||||||
|
Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107.
|
||||||
|
|
||||||
|
[5] V.I. Lebedev
|
||||||
|
"Quadratures on a sphere"
|
||||||
|
Computational Mathematics and Mathematical Physics, Vol. 16,
|
||||||
|
1976, pp. 10-24.
|
||||||
|
|
||||||
|
[6] V.I. Lebedev
|
||||||
|
"Values of the nodes and weights of ninth to seventeenth
|
||||||
|
order Gauss-Markov quadrature formulae invariant under the
|
||||||
|
octahedron group with inversion"
|
||||||
|
Computational Mathematics and Mathematical Physics, Vol. 15,
|
||||||
|
1975, pp. 44-51.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
EZFIO parameters
|
||||||
|
----------------
|
||||||
|
|
||||||
|
.. option:: n_points_integration_angular
|
||||||
|
|
||||||
|
Number of angular points per atom for 3d numerical integration, needed for DFT for example [ 50 | 74 | 266 | 590 | 1202 | 2030 | 5810 ]
|
||||||
|
|
||||||
|
Default: 590
|
||||||
|
|
||||||
|
.. option:: n_points_radial_grid
|
||||||
|
|
||||||
|
Number of radial points per atom for 3d numerical integration, needed for DFT for example
|
||||||
|
|
||||||
|
Default: 60
|
@ -793,6 +793,20 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: clear_bit_to_integer
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine clear_bit_to_integer(i_physical,key,Nint)
|
||||||
|
|
||||||
|
File: :file:`bitmasks_routines.irp.f`
|
||||||
|
|
||||||
|
set to 0 the bit number i_physical in the bitstring key
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: debug_det
|
.. c:function:: debug_det
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -821,6 +835,20 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: example_bitmask
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine example_bitmask
|
||||||
|
|
||||||
|
File: :file:`example.irp.f`
|
||||||
|
|
||||||
|
subroutine that illustrates the main features available in bitmask
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: initialize_bitmask_to_restart_ones
|
.. c:function:: initialize_bitmask_to_restart_ones
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -1185,6 +1213,20 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: set_bit_to_integer
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine set_bit_to_integer(i_physical,key,Nint)
|
||||||
|
|
||||||
|
File: :file:`bitmasks_routines.irp.f`
|
||||||
|
|
||||||
|
set to 1 the bit number i_physical in the bitstring key
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: set_bitmask_hole_as_input
|
.. c:function:: set_bitmask_hole_as_input
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -1,51 +0,0 @@
|
|||||||
.. _cassd:
|
|
||||||
|
|
||||||
.. program:: cassd
|
|
||||||
|
|
||||||
.. default-role:: option
|
|
||||||
|
|
||||||
=====
|
|
||||||
CASSD
|
|
||||||
=====
|
|
||||||
|
|
||||||
Selected |CAS-SD|.
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
EZFIO parameters
|
|
||||||
----------------
|
|
||||||
|
|
||||||
.. option:: energy
|
|
||||||
|
|
||||||
Calculated CAS-SD energy
|
|
||||||
|
|
||||||
|
|
||||||
.. option:: energy_pt2
|
|
||||||
|
|
||||||
Calculated selected CAS-SD energy with PT2 correction
|
|
||||||
|
|
||||||
|
|
||||||
.. option:: do_ddci
|
|
||||||
|
|
||||||
If true, remove purely inactive double excitations
|
|
||||||
|
|
||||||
Default: False
|
|
||||||
|
|
||||||
.. option:: do_only_1h1p
|
|
||||||
|
|
||||||
If true, do only one hole/one particle excitations
|
|
||||||
|
|
||||||
Default: False
|
|
||||||
|
|
||||||
.. option:: do_singles
|
|
||||||
|
|
||||||
If true, do only single excitations
|
|
||||||
|
|
||||||
Default: True
|
|
||||||
|
|
||||||
.. option:: do_doubles
|
|
||||||
|
|
||||||
If true, do only double excitations
|
|
||||||
|
|
||||||
Default: True
|
|
@ -1,30 +0,0 @@
|
|||||||
.. _champ:
|
|
||||||
|
|
||||||
.. program:: champ
|
|
||||||
|
|
||||||
.. default-role:: option
|
|
||||||
|
|
||||||
===============
|
|
||||||
CHAMP Interface
|
|
||||||
===============
|
|
||||||
|
|
||||||
For multi-state calculations, to extract state 2 use:
|
|
||||||
|
|
||||||
.. code-block:: bash
|
|
||||||
|
|
||||||
QP_STATE=2 qp_run save_for_champ x.ezfio
|
|
||||||
|
|
||||||
(state 1 is the ground state).
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
EZFIO parameters
|
|
||||||
----------------
|
|
||||||
|
|
||||||
.. option:: ci_threshold
|
|
||||||
|
|
||||||
Threshold on the CI coefficients as in QMCChem
|
|
||||||
|
|
||||||
Default: 1.e-8
|
|
@ -34,6 +34,20 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: cis
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine cis
|
||||||
|
|
||||||
|
File: :file:`cis.irp.f`
|
||||||
|
|
||||||
|
Configuration Interaction with Single excitations.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: h_apply_cis
|
.. c:function:: h_apply_cis
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -34,15 +34,15 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: cis
|
.. c:function:: cisd
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
|
||||||
subroutine cis
|
subroutine cisd
|
||||||
|
|
||||||
File: :file:`cisd.irp.f`
|
File: :file:`cisd.irp.f`
|
||||||
|
|
||||||
|
Configuration Interaction with Single and Double excitations.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
71
docs/source/modules/data_energy_and_density.rst
Normal file
71
docs/source/modules/data_energy_and_density.rst
Normal file
@ -0,0 +1,71 @@
|
|||||||
|
.. _data_energy_and_density:
|
||||||
|
|
||||||
|
.. program:: data_energy_and_density
|
||||||
|
|
||||||
|
.. default-role:: option
|
||||||
|
|
||||||
|
============
|
||||||
|
Data energy and density
|
||||||
|
============
|
||||||
|
|
||||||
|
|
||||||
|
This module contains some global variables (such as densities and energies) which are stored in the EZFIO folder in a different place than determinants. This is used in practice to store density matrices which can be obtained from any methods, as long as they are stored in the same MO basis which is used for the calculations. In |RS-DFT| calculations, this can be done to perform damping on the density in order to speed up convergence.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
EZFIO parameters
|
||||||
|
----------------
|
||||||
|
|
||||||
|
.. option:: data_energy_var
|
||||||
|
|
||||||
|
Variational energy computed with the wave function
|
||||||
|
|
||||||
|
|
||||||
|
.. option:: data_energy_proj
|
||||||
|
|
||||||
|
Projected energy computed with the wave function
|
||||||
|
|
||||||
|
|
||||||
|
.. option:: data_one_body_alpha_dm_mo
|
||||||
|
|
||||||
|
Alpha one body density matrix on the MO basis computed with the wave function
|
||||||
|
|
||||||
|
|
||||||
|
.. option:: data_one_body_beta_dm_mo
|
||||||
|
|
||||||
|
Beta one body density matrix on the MO basis computed with the wave function
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Subroutines / functions
|
||||||
|
-----------------------
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: routine
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine routine
|
||||||
|
|
||||||
|
File: :file:`save_one_body_dm.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: save_one_body_dm
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine save_one_body_dm
|
||||||
|
|
||||||
|
File: :file:`save_one_body_dm.irp.f`
|
||||||
|
|
||||||
|
programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder data_energy_and_density.
|
||||||
|
Then, the global variable data_one_body_alpha_dm_mo and data_one_body_beta_dm_mo will automatically read the density in a further calculation.
|
||||||
|
This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module).
|
||||||
|
|
||||||
|
|
@ -191,6 +191,19 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: psi_energy_bielec
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: psi_energy_bielec (N_states)
|
||||||
|
|
||||||
|
File: :file:`u0_h_u0_bielec.irp.f`
|
||||||
|
|
||||||
|
Energy of the current wave function
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: psi_energy_with_nucl_rep
|
.. c:var:: psi_energy_with_nucl_rep
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -378,6 +391,112 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: h_s2_u_0_bielec_nstates_openmp
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine H_S2_u_0_bielec_nstates_openmp(v_0,s_0,u_0,N_st,sze)
|
||||||
|
|
||||||
|
File: :file:`u0_h_u0_bielec.irp.f`
|
||||||
|
|
||||||
|
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||||
|
Assumes that the determinants are in psi_det
|
||||||
|
istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine H_S2_u_0_bielec_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
|
||||||
|
File: :file:`u0_h_u0_bielec.irp.f`
|
||||||
|
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work_1
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine H_S2_u_0_bielec_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
|
||||||
|
File: :file:`u0_h_u0_bielec.irp.f_template_457`
|
||||||
|
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work_2
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine H_S2_u_0_bielec_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
|
||||||
|
File: :file:`u0_h_u0_bielec.irp.f_template_457`
|
||||||
|
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work_3
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine H_S2_u_0_bielec_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
|
||||||
|
File: :file:`u0_h_u0_bielec.irp.f_template_457`
|
||||||
|
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work_4
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine H_S2_u_0_bielec_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
|
||||||
|
File: :file:`u0_h_u0_bielec.irp.f_template_457`
|
||||||
|
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work_n_int
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine H_S2_u_0_bielec_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
|
||||||
|
File: :file:`u0_h_u0_bielec.irp.f_template_457`
|
||||||
|
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: h_s2_u_0_nstates_openmp
|
.. c:function:: h_s2_u_0_nstates_openmp
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -517,6 +636,22 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: u_0_h_u_0_bielec
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine u_0_H_u_0_bielec(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
|
||||||
|
|
||||||
|
File: :file:`u0_h_u0_bielec.irp.f`
|
||||||
|
|
||||||
|
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
||||||
|
n : number of determinants
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: zmq_get_n_states_diag
|
.. c:function:: zmq_get_n_states_diag
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
106
docs/source/modules/davidson_dressed.rst
Normal file
106
docs/source/modules/davidson_dressed.rst
Normal file
@ -0,0 +1,106 @@
|
|||||||
|
.. _davidson_dressed:
|
||||||
|
|
||||||
|
.. program:: davidson_dressed
|
||||||
|
|
||||||
|
.. default-role:: option
|
||||||
|
|
||||||
|
===============
|
||||||
|
DavidsonDressed
|
||||||
|
===============
|
||||||
|
|
||||||
|
Davidson with single-column dressing.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Providers
|
||||||
|
---------
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: ci_eigenvectors_dressed
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: ci_electronic_energy_dressed (N_states_diag)
|
||||||
|
double precision, allocatable :: ci_eigenvectors_dressed (N_det,N_states_diag)
|
||||||
|
double precision, allocatable :: ci_eigenvectors_s2_dressed (N_states_diag)
|
||||||
|
|
||||||
|
File: :file:`diagonalize_ci.irp.f`
|
||||||
|
|
||||||
|
Eigenvectors/values of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: ci_eigenvectors_s2_dressed
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: ci_electronic_energy_dressed (N_states_diag)
|
||||||
|
double precision, allocatable :: ci_eigenvectors_dressed (N_det,N_states_diag)
|
||||||
|
double precision, allocatable :: ci_eigenvectors_s2_dressed (N_states_diag)
|
||||||
|
|
||||||
|
File: :file:`diagonalize_ci.irp.f`
|
||||||
|
|
||||||
|
Eigenvectors/values of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: ci_electronic_energy_dressed
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: ci_electronic_energy_dressed (N_states_diag)
|
||||||
|
double precision, allocatable :: ci_eigenvectors_dressed (N_det,N_states_diag)
|
||||||
|
double precision, allocatable :: ci_eigenvectors_s2_dressed (N_states_diag)
|
||||||
|
|
||||||
|
File: :file:`diagonalize_ci.irp.f`
|
||||||
|
|
||||||
|
Eigenvectors/values of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: ci_energy_dressed
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: ci_energy_dressed (N_states_diag)
|
||||||
|
|
||||||
|
File: :file:`diagonalize_ci.irp.f`
|
||||||
|
|
||||||
|
N_states lowest eigenvalues of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: h_matrix_dressed
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: h_matrix_dressed (N_det,N_det)
|
||||||
|
|
||||||
|
File: :file:`diagonalize_ci.irp.f`
|
||||||
|
|
||||||
|
Dressed H with Delta_ij
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Subroutines / functions
|
||||||
|
-----------------------
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: diagonalize_ci_dressed
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine diagonalize_CI_dressed
|
||||||
|
|
||||||
|
File: :file:`diagonalize_ci.irp.f`
|
||||||
|
|
||||||
|
Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix
|
||||||
|
|
||||||
|
|
@ -1,6 +1,6 @@
|
|||||||
.. _davidsonundressed:
|
.. _davidson_undressed:
|
||||||
|
|
||||||
.. program:: davidsonundressed
|
.. program:: davidson_undressed
|
||||||
|
|
||||||
.. default-role:: option
|
.. default-role:: option
|
||||||
|
|
@ -1,13 +0,0 @@
|
|||||||
.. _davidsondressed:
|
|
||||||
|
|
||||||
.. program:: davidsondressed
|
|
||||||
|
|
||||||
.. default-role:: option
|
|
||||||
|
|
||||||
===============
|
|
||||||
DavidsonDressed
|
|
||||||
===============
|
|
||||||
|
|
||||||
Davidson with single-column dressing.
|
|
||||||
|
|
||||||
|
|
@ -1,12 +0,0 @@
|
|||||||
.. _debug:
|
|
||||||
|
|
||||||
.. program:: debug
|
|
||||||
|
|
||||||
.. default-role:: option
|
|
||||||
|
|
||||||
=====
|
|
||||||
debug
|
|
||||||
=====
|
|
||||||
|
|
||||||
Debugging module.
|
|
||||||
|
|
11
docs/source/modules/density_for_dft.rst
Normal file
11
docs/source/modules/density_for_dft.rst
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
.. _density_for_dft:
|
||||||
|
|
||||||
|
.. program:: density_for_dft
|
||||||
|
|
||||||
|
.. default-role:: option
|
||||||
|
|
||||||
|
==========
|
||||||
|
DM_for_dft
|
||||||
|
==========
|
||||||
|
|
||||||
|
|
@ -57,12 +57,6 @@ EZFIO parameters
|
|||||||
|
|
||||||
Default: 0.99
|
Default: 0.99
|
||||||
|
|
||||||
.. option:: threshold_selectors
|
|
||||||
|
|
||||||
Thresholds on selectors (fraction of the square of the norm)
|
|
||||||
|
|
||||||
Default: 0.999
|
|
||||||
|
|
||||||
.. option:: n_int
|
.. option:: n_int
|
||||||
|
|
||||||
Number of integers required to represent bitstrings (set in module :ref:`bitmask`)
|
Number of integers required to represent bitstrings (set in module :ref:`bitmask`)
|
||||||
@ -668,20 +662,6 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: one_body_dm_mo_alpha_old
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision, allocatable :: one_body_dm_mo_alpha_old (mo_tot_num,mo_tot_num,N_states)
|
|
||||||
double precision, allocatable :: one_body_dm_mo_beta_old (mo_tot_num,mo_tot_num,N_states)
|
|
||||||
|
|
||||||
File: :file:`density_matrix.irp.f`
|
|
||||||
|
|
||||||
Alpha and beta one-body density matrix for each state
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: one_body_dm_mo_beta
|
.. c:var:: one_body_dm_mo_beta
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -710,20 +690,6 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: one_body_dm_mo_beta_old
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision, allocatable :: one_body_dm_mo_alpha_old (mo_tot_num,mo_tot_num,N_states)
|
|
||||||
double precision, allocatable :: one_body_dm_mo_beta_old (mo_tot_num,mo_tot_num,N_states)
|
|
||||||
|
|
||||||
File: :file:`density_matrix.irp.f`
|
|
||||||
|
|
||||||
Alpha and beta one-body density matrix for each state
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: one_body_dm_mo_diff
|
.. c:var:: one_body_dm_mo_diff
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -1359,6 +1325,19 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: psi_energy_h_core
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: psi_energy_h_core (N_states)
|
||||||
|
|
||||||
|
File: :file:`psi_energy_mono_elec.irp.f`
|
||||||
|
|
||||||
|
psi_energy_h_core = <Psi| h_{core} |Psi> computed using the one_body_dm_mo_alpha+one_body_dm_mo_beta and mo_mono_elec_integral
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: psi_non_cas
|
.. c:var:: psi_non_cas
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -1685,20 +1664,6 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: apply_mono
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
subroutine apply_mono(i_hole,i_particle,ispin_excit,key_in,Nint)
|
|
||||||
|
|
||||||
File: :file:`excitations_utils.irp.f`
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: apply_particle
|
.. c:function:: apply_particle
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -1769,20 +1734,6 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: clear_bit_to_integer
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
subroutine clear_bit_to_integer(i_physical,key,Nint)
|
|
||||||
|
|
||||||
File: :file:`create_excitations.irp.f`
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: connected_to_ref
|
.. c:function:: connected_to_ref
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -1791,7 +1742,13 @@ Subroutines / functions
|
|||||||
|
|
||||||
File: :file:`connected_to_ref.irp.f`
|
File: :file:`connected_to_ref.irp.f`
|
||||||
|
|
||||||
|
input : key : a given Slater determinant
|
||||||
|
: keys: a list of Slater determinants
|
||||||
|
: Ndet: the number of Slater determinants in keys
|
||||||
|
: N_past_in the number of Slater determinants for the connectivity research
|
||||||
|
output : 0 : key not connected to the N_past_in first Slater determinants in keys
|
||||||
|
i : key is connected to determinant i of keys
|
||||||
|
-i : key is the ith determinant of the reference wf keys
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -1805,7 +1762,13 @@ Subroutines / functions
|
|||||||
|
|
||||||
File: :file:`connected_to_ref.irp.f`
|
File: :file:`connected_to_ref.irp.f`
|
||||||
|
|
||||||
|
input : key : a given Slater determinant
|
||||||
|
: keys: a list of Slater determinants
|
||||||
|
: Ndet: the number of Slater determinants in keys
|
||||||
|
: N_past_in the number of Slater determinants for the connectivity research
|
||||||
|
output : 0 : key not connected by a MONO EXCITATION to the N_past_in first Slater determinants in keys
|
||||||
|
i : key is connected by a MONO EXCITATION to determinant i of keys
|
||||||
|
-i : key is the ith determinant of the reference wf keys
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -2049,6 +2012,34 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: example_determinants
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine example_determinants
|
||||||
|
|
||||||
|
File: :file:`example.irp.f`
|
||||||
|
|
||||||
|
subroutine that illustrates the main features available in determinants
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: example_determinants_psi_det
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine example_determinants_psi_det
|
||||||
|
|
||||||
|
File: :file:`example.irp.f`
|
||||||
|
|
||||||
|
subroutine that illustrates the main features available in determinants using the psi_det/psi_coef
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: fill_h_apply_buffer_no_selection
|
.. c:function:: fill_h_apply_buffer_no_selection
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -3073,6 +3064,20 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: routine_example_psi_det
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine routine_example_psi_det
|
||||||
|
|
||||||
|
File: :file:`example.irp.f`
|
||||||
|
|
||||||
|
subroutine that illustrates the main features available in determinants using many determinants
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: s2_u_0
|
.. c:function:: s2_u_0
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -3203,20 +3208,6 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: set_bit_to_integer
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
subroutine set_bit_to_integer(i_physical,key,Nint)
|
|
||||||
|
|
||||||
File: :file:`create_excitations.irp.f`
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: set_natural_mos
|
.. c:function:: set_natural_mos
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
48
docs/source/modules/dft_keywords.rst
Normal file
48
docs/source/modules/dft_keywords.rst
Normal file
@ -0,0 +1,48 @@
|
|||||||
|
.. _dft_keywords:
|
||||||
|
|
||||||
|
.. program:: dft_keywords
|
||||||
|
|
||||||
|
.. default-role:: option
|
||||||
|
|
||||||
|
============
|
||||||
|
DFT Keywords
|
||||||
|
============
|
||||||
|
|
||||||
|
This module contains all keywords which are related to a DFT calculation
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
EZFIO parameters
|
||||||
|
----------------
|
||||||
|
|
||||||
|
.. option:: exchange_functional
|
||||||
|
|
||||||
|
name of the exchange functional
|
||||||
|
|
||||||
|
Default: short_range_LDA
|
||||||
|
|
||||||
|
.. option:: correlation_functional
|
||||||
|
|
||||||
|
name of the correlation functional
|
||||||
|
|
||||||
|
Default: short_range_LDA
|
||||||
|
|
||||||
|
.. option:: HF_exchange
|
||||||
|
|
||||||
|
Percentage of HF exchange in the DFT model
|
||||||
|
|
||||||
|
Default: 0.
|
||||||
|
|
||||||
|
.. option:: density_for_dft
|
||||||
|
|
||||||
|
Type of density used for DFT calculation. If WFT it uses the density of the WFT stored in terms of determinants. If input_density it uses the one-body dm stored in data_.../ . If damping_rs_dft it uses the damping density between WFT and input_density
|
||||||
|
|
||||||
|
Default: WFT
|
||||||
|
|
||||||
|
.. option:: damping_for_rs_dft
|
||||||
|
|
||||||
|
damping factor for the density used in RSFT.
|
||||||
|
|
||||||
|
Default: 0.5
|
19
docs/source/modules/dft_utils_one_body.rst
Normal file
19
docs/source/modules/dft_utils_one_body.rst
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
.. _dft_utils_one_body:
|
||||||
|
|
||||||
|
.. program:: dft_utils_one_body
|
||||||
|
|
||||||
|
.. default-role:: option
|
||||||
|
|
||||||
|
===========
|
||||||
|
RSDFT_Utils
|
||||||
|
===========
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
@ -250,15 +250,15 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: fci_zmq
|
.. c:function:: fci
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
|
||||||
subroutine fci_zmq
|
subroutine fci
|
||||||
|
|
||||||
File: :file:`fci.irp.f`
|
File: :file:`fci.irp.f`
|
||||||
|
|
||||||
|
Selected Full Configuration Interaction.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -390,6 +390,20 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: pt2
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine pt2
|
||||||
|
|
||||||
|
File: :file:`pt2.irp.f`
|
||||||
|
|
||||||
|
Second order perturbative correction to the wave function contained in the EZFIO directory.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: pt2_collector
|
.. c:function:: pt2_collector
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -446,20 +460,6 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: pt2_stoch
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
subroutine pt2_stoch
|
|
||||||
|
|
||||||
File: :file:`pt2.irp.f`
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: pull_pt2_results
|
.. c:function:: pull_pt2_results
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -1,31 +0,0 @@
|
|||||||
.. _fouridx:
|
|
||||||
|
|
||||||
.. program:: fouridx
|
|
||||||
|
|
||||||
.. default-role:: option
|
|
||||||
|
|
||||||
=======
|
|
||||||
FourIdx
|
|
||||||
=======
|
|
||||||
|
|
||||||
Four-index transformation.
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
Subroutines / functions
|
|
||||||
-----------------------
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: four_idx
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
subroutine four_idx
|
|
||||||
|
|
||||||
File: :file:`Four_idx_transform.irp.f`
|
|
||||||
|
|
||||||
4-index transformation from AO to MO integrals
|
|
||||||
|
|
||||||
|
|
@ -196,6 +196,48 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: give_all_mos_and_grad_and_lapl_at_r
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_lapl_array)
|
||||||
|
|
||||||
|
File: :file:`mos_in_r.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: give_all_mos_and_grad_at_r
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array)
|
||||||
|
|
||||||
|
File: :file:`mos_in_r.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: give_all_mos_at_r
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine give_all_mos_at_r(r,mos_array)
|
||||||
|
|
||||||
|
File: :file:`mos_in_r.irp.f`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: mix_mo_jk
|
.. c:function:: mix_mo_jk
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
.. _moguess:
|
.. _mo_guess:
|
||||||
|
|
||||||
.. program:: moguess
|
.. program:: mo_guess
|
||||||
|
|
||||||
.. default-role:: option
|
.. default-role:: option
|
||||||
|
|
File diff suppressed because it is too large
Load Diff
@ -1,21 +0,0 @@
|
|||||||
.. _mp2:
|
|
||||||
|
|
||||||
.. program:: mp2
|
|
||||||
|
|
||||||
.. default-role:: option
|
|
||||||
|
|
||||||
==========
|
|
||||||
MP2 Module
|
|
||||||
==========
|
|
||||||
|
|
||||||
Computes the |MP2| energy.
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
EZFIO parameters
|
|
||||||
----------------
|
|
||||||
|
|
||||||
.. option:: energy
|
|
||||||
|
|
||||||
|MP2| energy
|
|
||||||
|
|
@ -288,6 +288,20 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: mrcc
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine mrcc
|
||||||
|
|
||||||
|
File: :file:`mrcc.irp.f`
|
||||||
|
|
||||||
|
Multi-reference Coulped Cluster
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: provide_all
|
.. c:function:: provide_all
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -330,20 +344,6 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: shifted_bk
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
subroutine shifted_bk
|
|
||||||
|
|
||||||
File: :file:`mrcc.irp.f`
|
|
||||||
|
|
||||||
TODO
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: shifted_bk_slave
|
.. c:function:: shifted_bk_slave
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -352,6 +352,6 @@ Subroutines / functions
|
|||||||
|
|
||||||
File: :file:`mrcc_slave.irp.f`
|
File: :file:`mrcc_slave.irp.f`
|
||||||
|
|
||||||
Helper program to compute the dress in distributed mode.
|
Helper program to compute the dressing in distributed mode.
|
||||||
|
|
||||||
|
|
||||||
|
@ -196,6 +196,19 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: nucl_dist_inv
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: nucl_dist_inv (nucl_num,nucl_num)
|
||||||
|
|
||||||
|
File: :file:`nuclei.irp.f`
|
||||||
|
|
||||||
|
Inverse of the distance between nucleus I and nucleus J
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: nucl_dist_vec_x
|
.. c:var:: nucl_dist_vec_x
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
@ -260,19 +273,6 @@ Providers
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: positive_charge_barycentre
|
|
||||||
|
|
||||||
.. code:: text
|
|
||||||
|
|
||||||
double precision, allocatable :: positive_charge_barycentre (3)
|
|
||||||
|
|
||||||
File: :file:`nuclei.irp.f`
|
|
||||||
|
|
||||||
Centroid of the positive charges
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: slater_bragg_radii
|
.. c:var:: slater_bragg_radii
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -476,7 +476,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine pt2_decontracted (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
subroutine pt2_decontracted (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||||
|
|
||||||
File: :file:`pt2_equations.irp.f_template_413`
|
File: :file:`pt2_equations.irp.f_template_412`
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -490,7 +490,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine pt2_dummy (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
subroutine pt2_dummy (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||||
|
|
||||||
File: :file:`pt2_equations.irp.f_template_413`
|
File: :file:`pt2_equations.irp.f_template_412`
|
||||||
|
|
||||||
Dummy perturbation to add all connected determinants.
|
Dummy perturbation to add all connected determinants.
|
||||||
|
|
||||||
@ -504,7 +504,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine pt2_epstein_nesbet (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
subroutine pt2_epstein_nesbet (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||||
|
|
||||||
File: :file:`pt2_equations.irp.f_template_413`
|
File: :file:`pt2_equations.irp.f_template_412`
|
||||||
|
|
||||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||||
for the various N_st states.
|
for the various N_st states.
|
||||||
@ -522,7 +522,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine pt2_epstein_nesbet_2x2 (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
subroutine pt2_epstein_nesbet_2x2 (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||||
|
|
||||||
File: :file:`pt2_equations.irp.f_template_413`
|
File: :file:`pt2_equations.irp.f_template_412`
|
||||||
|
|
||||||
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||||
for the various N_st states.
|
for the various N_st states.
|
||||||
@ -540,7 +540,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine pt2_epstein_nesbet_2x2_no_ci_diag(electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
subroutine pt2_epstein_nesbet_2x2_no_ci_diag(electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||||
|
|
||||||
File: :file:`pt2_equations.irp.f_template_413`
|
File: :file:`pt2_equations.irp.f_template_412`
|
||||||
|
|
||||||
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||||
for the various N_st states.
|
for the various N_st states.
|
||||||
@ -576,7 +576,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine pt2_moller_plesset (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
subroutine pt2_moller_plesset (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||||
|
|
||||||
File: :file:`pt2_equations.irp.f_template_413`
|
File: :file:`pt2_equations.irp.f_template_412`
|
||||||
|
|
||||||
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
||||||
for the various n_st states.
|
for the various n_st states.
|
||||||
@ -594,7 +594,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine pt2_moller_plesset_general (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
subroutine pt2_moller_plesset_general (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||||
|
|
||||||
File: :file:`pt2_equations.irp.f_template_413`
|
File: :file:`pt2_equations.irp.f_template_412`
|
||||||
|
|
||||||
compute the general Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
compute the general Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
||||||
for the various n_st states.
|
for the various n_st states.
|
||||||
@ -612,7 +612,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
subroutine pt2_qdpt (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
subroutine pt2_qdpt (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||||
|
|
||||||
File: :file:`pt2_equations.irp.f_template_413`
|
File: :file:`pt2_equations.irp.f_template_412`
|
||||||
|
|
||||||
compute the QDPT first order coefficient and second order energetic contribution
|
compute the QDPT first order coefficient and second order energetic contribution
|
||||||
for the various N_st states.
|
for the various N_st states.
|
||||||
|
@ -57,3 +57,16 @@ Providers
|
|||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
Determinants on which we apply <i|H|psi> for perturbation.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: threshold_selectors
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision :: threshold_selectors
|
||||||
|
|
||||||
|
File: :file:`selectors.irp.f`
|
||||||
|
|
||||||
|
Thresholds on selectors (fraction of the square of the norm)
|
||||||
|
|
||||||
|
|
||||||
|
85
docs/source/modules/single_ref_method.rst
Normal file
85
docs/source/modules/single_ref_method.rst
Normal file
@ -0,0 +1,85 @@
|
|||||||
|
.. _single_ref_method:
|
||||||
|
|
||||||
|
.. program:: single_ref_method
|
||||||
|
|
||||||
|
.. default-role:: option
|
||||||
|
|
||||||
|
===============
|
||||||
|
SingleDetMethod
|
||||||
|
===============
|
||||||
|
|
||||||
|
Include this module for single reference methods.
|
||||||
|
Using this module, the only generator determinant is the Hartree-Fock determinant.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Providers
|
||||||
|
---------
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: n_det_generators
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
integer :: n_det_generators
|
||||||
|
|
||||||
|
File: :file:`generators.irp.f`
|
||||||
|
|
||||||
|
For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: psi_coef_generators
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
|
||||||
|
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
|
||||||
|
|
||||||
|
File: :file:`generators.irp.f`
|
||||||
|
|
||||||
|
For Single reference wave functions, the generator is the Hartree-Fock determinant
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: psi_det_generators
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
|
||||||
|
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
|
||||||
|
|
||||||
|
File: :file:`generators.irp.f`
|
||||||
|
|
||||||
|
For Single reference wave functions, the generator is the Hartree-Fock determinant
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: select_max
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
double precision, allocatable :: select_max (1)
|
||||||
|
|
||||||
|
File: :file:`generators.irp.f`
|
||||||
|
|
||||||
|
Memo to skip useless selectors
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:var:: size_select_max
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
integer :: size_select_max
|
||||||
|
|
||||||
|
File: :file:`generators.irp.f`
|
||||||
|
|
||||||
|
Size of select_max
|
||||||
|
|
||||||
|
|
@ -1,14 +0,0 @@
|
|||||||
.. _singlerefmethod:
|
|
||||||
|
|
||||||
.. program:: singlerefmethod
|
|
||||||
|
|
||||||
.. default-role:: option
|
|
||||||
|
|
||||||
===============
|
|
||||||
SingleDetMethod
|
|
||||||
===============
|
|
||||||
|
|
||||||
Include this module for single reference methods.
|
|
||||||
Using this module, the only generator determinant is the Hartree-Fock determinant.
|
|
||||||
|
|
||||||
|
|
@ -25,21 +25,35 @@ Subroutines / functions
|
|||||||
|
|
||||||
File: :file:`fcidump.irp.f`
|
File: :file:`fcidump.irp.f`
|
||||||
|
|
||||||
|
Produce a FCIDUMP file
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: four_idx_transform
|
||||||
.. c:function:: print_mos
|
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
|
||||||
subroutine print_mos
|
subroutine four_idx_transform
|
||||||
|
|
||||||
|
File: :file:`four_idx_transform.irp.f`
|
||||||
|
|
||||||
|
4-index transformation of two-electron integrals from AO to MO integrals
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: molden
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine molden
|
||||||
|
|
||||||
File: :file:`molden.irp.f`
|
File: :file:`molden.irp.f`
|
||||||
|
|
||||||
|
Produce a Molden file
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -53,7 +67,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
File: :file:`save_natorb.irp.f`
|
File: :file:`save_natorb.irp.f`
|
||||||
|
|
||||||
|
Save natural MOs into the EZFIO
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -67,7 +81,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
File: :file:`save_ortho_mos.irp.f`
|
File: :file:`save_ortho_mos.irp.f`
|
||||||
|
|
||||||
|
Save orthonormalized MOs in the EZFIO.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -101,6 +115,20 @@ Subroutines / functions
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
.. c:function:: write_integrals
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
subroutine write_integrals
|
||||||
|
|
||||||
|
File: :file:`write_integrals_erf.irp.f`
|
||||||
|
|
||||||
|
Saves the bielec erf integrals into the EZFIO
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
.. c:function:: write_intro_gamess
|
.. c:function:: write_intro_gamess
|
||||||
|
|
||||||
.. code:: text
|
.. code:: text
|
||||||
|
@ -9,7 +9,9 @@ Index of Providers
|
|||||||
* :c:data:`active_pp_idx`
|
* :c:data:`active_pp_idx`
|
||||||
* :c:data:`ao_bi_elec_integral_alpha`
|
* :c:data:`ao_bi_elec_integral_alpha`
|
||||||
* :c:data:`ao_bi_elec_integral_beta`
|
* :c:data:`ao_bi_elec_integral_beta`
|
||||||
|
* :c:data:`ao_bielec_integral_erf_schwartz`
|
||||||
* :c:data:`ao_bielec_integral_schwartz`
|
* :c:data:`ao_bielec_integral_schwartz`
|
||||||
|
* :c:data:`ao_bielec_integrals_erf_in_map`
|
||||||
* :c:data:`ao_bielec_integrals_in_map`
|
* :c:data:`ao_bielec_integrals_in_map`
|
||||||
* :c:data:`ao_cart_to_sphe_coef`
|
* :c:data:`ao_cart_to_sphe_coef`
|
||||||
* :c:data:`ao_cart_to_sphe_inv`
|
* :c:data:`ao_cart_to_sphe_inv`
|
||||||
@ -37,6 +39,10 @@ Index of Providers
|
|||||||
* :c:data:`ao_integrals_cache`
|
* :c:data:`ao_integrals_cache`
|
||||||
* :c:data:`ao_integrals_cache_max`
|
* :c:data:`ao_integrals_cache_max`
|
||||||
* :c:data:`ao_integrals_cache_min`
|
* :c:data:`ao_integrals_cache_min`
|
||||||
|
* :c:data:`ao_integrals_erf_cache`
|
||||||
|
* :c:data:`ao_integrals_erf_cache_max`
|
||||||
|
* :c:data:`ao_integrals_erf_cache_min`
|
||||||
|
* :c:data:`ao_integrals_erf_map`
|
||||||
* :c:data:`ao_integrals_map`
|
* :c:data:`ao_integrals_map`
|
||||||
* :c:data:`ao_integrals_threshold`
|
* :c:data:`ao_integrals_threshold`
|
||||||
* :c:data:`ao_kinetic_integral`
|
* :c:data:`ao_kinetic_integral`
|
||||||
@ -77,7 +83,9 @@ Index of Providers
|
|||||||
* :c:data:`barycentric_electronic_energy`
|
* :c:data:`barycentric_electronic_energy`
|
||||||
* :c:data:`bi_elec_ref_bitmask_energy`
|
* :c:data:`bi_elec_ref_bitmask_energy`
|
||||||
* :c:data:`big_array_coulomb_integrals`
|
* :c:data:`big_array_coulomb_integrals`
|
||||||
|
* :c:data:`big_array_coulomb_integrals_erf`
|
||||||
* :c:data:`big_array_exchange_integrals`
|
* :c:data:`big_array_exchange_integrals`
|
||||||
|
* :c:data:`big_array_exchange_integrals_erf`
|
||||||
* :c:data:`binom`
|
* :c:data:`binom`
|
||||||
* :c:data:`binom_int`
|
* :c:data:`binom_int`
|
||||||
* :c:data:`binom_int_transp`
|
* :c:data:`binom_int_transp`
|
||||||
@ -116,6 +124,10 @@ Index of Providers
|
|||||||
* :c:data:`core_inact_virt_bitmask`
|
* :c:data:`core_inact_virt_bitmask`
|
||||||
* :c:data:`corr_e_from_1h1p`
|
* :c:data:`corr_e_from_1h1p`
|
||||||
* :c:data:`correlation_energy_ratio_max`
|
* :c:data:`correlation_energy_ratio_max`
|
||||||
|
* :c:data:`data_energy_proj`
|
||||||
|
* :c:data:`data_energy_var`
|
||||||
|
* :c:data:`data_one_body_alpha_dm_mo`
|
||||||
|
* :c:data:`data_one_body_beta_dm_mo`
|
||||||
* :c:data:`davidson_criterion`
|
* :c:data:`davidson_criterion`
|
||||||
* :c:data:`davidson_sze_max`
|
* :c:data:`davidson_sze_max`
|
||||||
* :c:data:`degree_max_generators`
|
* :c:data:`degree_max_generators`
|
||||||
@ -134,8 +146,10 @@ Index of Providers
|
|||||||
* :c:data:`dij`
|
* :c:data:`dij`
|
||||||
* :c:data:`dij_unique`
|
* :c:data:`dij_unique`
|
||||||
* :c:data:`disk_access_ao_integrals`
|
* :c:data:`disk_access_ao_integrals`
|
||||||
|
* :c:data:`disk_access_ao_integrals_erf`
|
||||||
* :c:data:`disk_access_ao_one_integrals`
|
* :c:data:`disk_access_ao_one_integrals`
|
||||||
* :c:data:`disk_access_mo_integrals`
|
* :c:data:`disk_access_mo_integrals`
|
||||||
|
* :c:data:`disk_access_mo_integrals_erf`
|
||||||
* :c:data:`disk_access_mo_one_integrals`
|
* :c:data:`disk_access_mo_one_integrals`
|
||||||
* :c:data:`disk_access_nuclear_repulsion`
|
* :c:data:`disk_access_nuclear_repulsion`
|
||||||
* :c:data:`disk_based_davidson`
|
* :c:data:`disk_based_davidson`
|
||||||
@ -217,6 +231,7 @@ Index of Providers
|
|||||||
* :c:data:`gen_det_ref_sorted`
|
* :c:data:`gen_det_ref_sorted`
|
||||||
* :c:data:`gen_det_ref_version`
|
* :c:data:`gen_det_ref_version`
|
||||||
* :c:data:`general_primitive_integral`
|
* :c:data:`general_primitive_integral`
|
||||||
|
* :c:data:`general_primitive_integral_erf`
|
||||||
* :c:data:`generators_bitmask`
|
* :c:data:`generators_bitmask`
|
||||||
* :c:data:`generators_bitmask_restart`
|
* :c:data:`generators_bitmask_restart`
|
||||||
* :c:data:`give_holes_and_particles_in_active_space`
|
* :c:data:`give_holes_and_particles_in_active_space`
|
||||||
@ -270,6 +285,7 @@ Index of Providers
|
|||||||
* :c:data:`inertia_tensor_eigenvectors`
|
* :c:data:`inertia_tensor_eigenvectors`
|
||||||
* :c:data:`initialize_dress_e0_denominator`
|
* :c:data:`initialize_dress_e0_denominator`
|
||||||
* :c:data:`initialize_pt2_e0_denominator`
|
* :c:data:`initialize_pt2_e0_denominator`
|
||||||
|
* :c:data:`insert_into_mo_integrals_erf_map`
|
||||||
* :c:data:`insert_into_mo_integrals_map`
|
* :c:data:`insert_into_mo_integrals_map`
|
||||||
* :c:data:`inv_int`
|
* :c:data:`inv_int`
|
||||||
* :c:data:`inv_norm_psi_ref`
|
* :c:data:`inv_norm_psi_ref`
|
||||||
@ -301,6 +317,12 @@ Index of Providers
|
|||||||
* :c:data:`max_degree_exc`
|
* :c:data:`max_degree_exc`
|
||||||
* :c:data:`max_dim_diis`
|
* :c:data:`max_dim_diis`
|
||||||
* :c:data:`max_exc_pert`
|
* :c:data:`max_exc_pert`
|
||||||
|
* :c:data:`mo_bielec_integral_erf_jj`
|
||||||
|
* :c:data:`mo_bielec_integral_erf_jj_anti`
|
||||||
|
* :c:data:`mo_bielec_integral_erf_jj_anti_from_ao`
|
||||||
|
* :c:data:`mo_bielec_integral_erf_jj_exchange`
|
||||||
|
* :c:data:`mo_bielec_integral_erf_jj_exchange_from_ao`
|
||||||
|
* :c:data:`mo_bielec_integral_erf_jj_from_ao`
|
||||||
* :c:data:`mo_bielec_integral_jj`
|
* :c:data:`mo_bielec_integral_jj`
|
||||||
* :c:data:`mo_bielec_integral_jj_anti`
|
* :c:data:`mo_bielec_integral_jj_anti`
|
||||||
* :c:data:`mo_bielec_integral_jj_anti_from_ao`
|
* :c:data:`mo_bielec_integral_jj_anti_from_ao`
|
||||||
@ -310,6 +332,7 @@ Index of Providers
|
|||||||
* :c:data:`mo_bielec_integral_vv_anti_from_ao`
|
* :c:data:`mo_bielec_integral_vv_anti_from_ao`
|
||||||
* :c:data:`mo_bielec_integral_vv_exchange_from_ao`
|
* :c:data:`mo_bielec_integral_vv_exchange_from_ao`
|
||||||
* :c:data:`mo_bielec_integral_vv_from_ao`
|
* :c:data:`mo_bielec_integral_vv_from_ao`
|
||||||
|
* :c:data:`mo_bielec_integrals_erf_in_map`
|
||||||
* :c:data:`mo_bielec_integrals_in_map`
|
* :c:data:`mo_bielec_integrals_in_map`
|
||||||
* :c:data:`mo_class`
|
* :c:data:`mo_class`
|
||||||
* :c:data:`mo_coef`
|
* :c:data:`mo_coef`
|
||||||
@ -325,6 +348,10 @@ Index of Providers
|
|||||||
* :c:data:`mo_integrals_cache_max_8`
|
* :c:data:`mo_integrals_cache_max_8`
|
||||||
* :c:data:`mo_integrals_cache_min`
|
* :c:data:`mo_integrals_cache_min`
|
||||||
* :c:data:`mo_integrals_cache_min_8`
|
* :c:data:`mo_integrals_cache_min_8`
|
||||||
|
* :c:data:`mo_integrals_erf_cache`
|
||||||
|
* :c:data:`mo_integrals_erf_cache_max`
|
||||||
|
* :c:data:`mo_integrals_erf_cache_min`
|
||||||
|
* :c:data:`mo_integrals_erf_map`
|
||||||
* :c:data:`mo_integrals_map`
|
* :c:data:`mo_integrals_map`
|
||||||
* :c:data:`mo_integrals_threshold`
|
* :c:data:`mo_integrals_threshold`
|
||||||
* :c:data:`mo_kinetic_integral`
|
* :c:data:`mo_kinetic_integral`
|
||||||
@ -351,6 +378,7 @@ Index of Providers
|
|||||||
* :c:data:`mrcc_col_shortcut`
|
* :c:data:`mrcc_col_shortcut`
|
||||||
* :c:data:`mrcc_n_col`
|
* :c:data:`mrcc_n_col`
|
||||||
* :c:data:`mrmode`
|
* :c:data:`mrmode`
|
||||||
|
* :c:data:`mu_erf`
|
||||||
* :c:data:`n_act_orb`
|
* :c:data:`n_act_orb`
|
||||||
* :c:data:`n_aos_max`
|
* :c:data:`n_aos_max`
|
||||||
* :c:data:`n_cas_bitmask`
|
* :c:data:`n_cas_bitmask`
|
||||||
@ -409,6 +437,7 @@ Index of Providers
|
|||||||
* :c:data:`nucl_coord_transp`
|
* :c:data:`nucl_coord_transp`
|
||||||
* :c:data:`nucl_dist`
|
* :c:data:`nucl_dist`
|
||||||
* :c:data:`nucl_dist_2`
|
* :c:data:`nucl_dist_2`
|
||||||
|
* :c:data:`nucl_dist_inv`
|
||||||
* :c:data:`nucl_dist_vec_x`
|
* :c:data:`nucl_dist_vec_x`
|
||||||
* :c:data:`nucl_dist_vec_y`
|
* :c:data:`nucl_dist_vec_y`
|
||||||
* :c:data:`nucl_dist_vec_z`
|
* :c:data:`nucl_dist_vec_z`
|
||||||
@ -431,10 +460,8 @@ Index of Providers
|
|||||||
* :c:data:`one_body_dm_mo`
|
* :c:data:`one_body_dm_mo`
|
||||||
* :c:data:`one_body_dm_mo_alpha`
|
* :c:data:`one_body_dm_mo_alpha`
|
||||||
* :c:data:`one_body_dm_mo_alpha_average`
|
* :c:data:`one_body_dm_mo_alpha_average`
|
||||||
* :c:data:`one_body_dm_mo_alpha_old`
|
|
||||||
* :c:data:`one_body_dm_mo_beta`
|
* :c:data:`one_body_dm_mo_beta`
|
||||||
* :c:data:`one_body_dm_mo_beta_average`
|
* :c:data:`one_body_dm_mo_beta_average`
|
||||||
* :c:data:`one_body_dm_mo_beta_old`
|
|
||||||
* :c:data:`one_body_dm_mo_diff`
|
* :c:data:`one_body_dm_mo_diff`
|
||||||
* :c:data:`one_body_dm_mo_spin_index`
|
* :c:data:`one_body_dm_mo_spin_index`
|
||||||
* :c:data:`one_body_single_double_dm_mo_alpha`
|
* :c:data:`one_body_single_double_dm_mo_alpha`
|
||||||
@ -451,7 +478,6 @@ Index of Providers
|
|||||||
* :c:data:`perturbative_triples`
|
* :c:data:`perturbative_triples`
|
||||||
* :c:data:`phases_`
|
* :c:data:`phases_`
|
||||||
* :c:data:`phi_angular_integration_lebedev`
|
* :c:data:`phi_angular_integration_lebedev`
|
||||||
* :c:data:`positive_charge_barycentre`
|
|
||||||
* :c:data:`pp_exists`
|
* :c:data:`pp_exists`
|
||||||
* :c:data:`pseudo_dz_k`
|
* :c:data:`pseudo_dz_k`
|
||||||
* :c:data:`pseudo_dz_k_transp`
|
* :c:data:`pseudo_dz_k_transp`
|
||||||
@ -514,6 +540,8 @@ Index of Providers
|
|||||||
* :c:data:`psi_det_sorted_gen_order`
|
* :c:data:`psi_det_sorted_gen_order`
|
||||||
* :c:data:`psi_det_sorted_order`
|
* :c:data:`psi_det_sorted_order`
|
||||||
* :c:data:`psi_energy`
|
* :c:data:`psi_energy`
|
||||||
|
* :c:data:`psi_energy_bielec`
|
||||||
|
* :c:data:`psi_energy_h_core`
|
||||||
* :c:data:`psi_energy_with_nucl_rep`
|
* :c:data:`psi_energy_with_nucl_rep`
|
||||||
* :c:data:`psi_from_sorted_gen`
|
* :c:data:`psi_from_sorted_gen`
|
||||||
* :c:data:`psi_non_cas`
|
* :c:data:`psi_non_cas`
|
||||||
@ -576,8 +604,10 @@ Index of Providers
|
|||||||
* :c:data:`qp_max_mem`
|
* :c:data:`qp_max_mem`
|
||||||
* :c:data:`qp_run_address`
|
* :c:data:`qp_run_address`
|
||||||
* :c:data:`read_ao_integrals`
|
* :c:data:`read_ao_integrals`
|
||||||
|
* :c:data:`read_ao_integrals_erf`
|
||||||
* :c:data:`read_ao_one_integrals`
|
* :c:data:`read_ao_one_integrals`
|
||||||
* :c:data:`read_mo_integrals`
|
* :c:data:`read_mo_integrals`
|
||||||
|
* :c:data:`read_mo_integrals_erf`
|
||||||
* :c:data:`read_mo_one_integrals`
|
* :c:data:`read_mo_one_integrals`
|
||||||
* :c:data:`read_wf`
|
* :c:data:`read_wf`
|
||||||
* :c:data:`rec__quicksort`
|
* :c:data:`rec__quicksort`
|
||||||
@ -656,8 +686,10 @@ Index of Providers
|
|||||||
* :c:data:`weight_occ_pattern`
|
* :c:data:`weight_occ_pattern`
|
||||||
* :c:data:`weights_angular_integration_lebedev`
|
* :c:data:`weights_angular_integration_lebedev`
|
||||||
* :c:data:`write_ao_integrals`
|
* :c:data:`write_ao_integrals`
|
||||||
|
* :c:data:`write_ao_integrals_erf`
|
||||||
* :c:data:`write_ao_one_integrals`
|
* :c:data:`write_ao_one_integrals`
|
||||||
* :c:data:`write_mo_integrals`
|
* :c:data:`write_mo_integrals`
|
||||||
|
* :c:data:`write_mo_integrals_erf`
|
||||||
* :c:data:`write_mo_one_integrals`
|
* :c:data:`write_mo_one_integrals`
|
||||||
* :c:data:`zmq_context`
|
* :c:data:`zmq_context`
|
||||||
* :c:data:`zmq_lock`
|
* :c:data:`zmq_lock`
|
||||||
@ -677,6 +709,7 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`a_operator`
|
* :c:func:`a_operator`
|
||||||
* :c:func:`ac_operator`
|
* :c:func:`ac_operator`
|
||||||
* :c:func:`add_integrals_to_map`
|
* :c:func:`add_integrals_to_map`
|
||||||
|
* :c:func:`add_integrals_to_map_erf`
|
||||||
* :c:func:`add_integrals_to_map_no_exit_34`
|
* :c:func:`add_integrals_to_map_no_exit_34`
|
||||||
* :c:func:`add_integrals_to_map_three_indices`
|
* :c:func:`add_integrals_to_map_three_indices`
|
||||||
* :c:func:`add_poly`
|
* :c:func:`add_poly`
|
||||||
@ -686,7 +719,13 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`alpha_callback`
|
* :c:func:`alpha_callback`
|
||||||
* :c:func:`alpha_callback_mask`
|
* :c:func:`alpha_callback_mask`
|
||||||
* :c:func:`ao_bielec_integral`
|
* :c:func:`ao_bielec_integral`
|
||||||
|
* :c:func:`ao_bielec_integral_erf`
|
||||||
* :c:func:`ao_bielec_integral_schwartz_accel`
|
* :c:func:`ao_bielec_integral_schwartz_accel`
|
||||||
|
* :c:func:`ao_bielec_integral_schwartz_accel_erf`
|
||||||
|
* :c:func:`ao_bielec_integrals_erf_in_map_collector`
|
||||||
|
* :c:func:`ao_bielec_integrals_erf_in_map_slave`
|
||||||
|
* :c:func:`ao_bielec_integrals_erf_in_map_slave_inproc`
|
||||||
|
* :c:func:`ao_bielec_integrals_erf_in_map_slave_tcp`
|
||||||
* :c:func:`ao_bielec_integrals_in_map_collector`
|
* :c:func:`ao_bielec_integrals_in_map_collector`
|
||||||
* :c:func:`ao_bielec_integrals_in_map_slave`
|
* :c:func:`ao_bielec_integrals_in_map_slave`
|
||||||
* :c:func:`ao_bielec_integrals_in_map_slave_inproc`
|
* :c:func:`ao_bielec_integrals_in_map_slave_inproc`
|
||||||
@ -700,7 +739,6 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`apply_hole`
|
* :c:func:`apply_hole`
|
||||||
* :c:func:`apply_hole_local`
|
* :c:func:`apply_hole_local`
|
||||||
* :c:func:`apply_holes`
|
* :c:func:`apply_holes`
|
||||||
* :c:func:`apply_mono`
|
|
||||||
* :c:func:`apply_particle`
|
* :c:func:`apply_particle`
|
||||||
* :c:func:`apply_particle_local`
|
* :c:func:`apply_particle_local`
|
||||||
* :c:func:`apply_particles`
|
* :c:func:`apply_particles`
|
||||||
@ -723,10 +761,15 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`build_fock_tmp`
|
* :c:func:`build_fock_tmp`
|
||||||
* :c:func:`check_mem`
|
* :c:func:`check_mem`
|
||||||
* :c:func:`cis`
|
* :c:func:`cis`
|
||||||
|
* :c:func:`cisd`
|
||||||
|
* :c:func:`clear_ao_erf_map`
|
||||||
* :c:func:`clear_ao_map`
|
* :c:func:`clear_ao_map`
|
||||||
* :c:func:`clear_bit_to_integer`
|
* :c:func:`clear_bit_to_integer`
|
||||||
|
* :c:func:`clear_mo_erf_map`
|
||||||
* :c:func:`clear_mo_map`
|
* :c:func:`clear_mo_map`
|
||||||
* :c:func:`compute_ao_bielec_integrals`
|
* :c:func:`compute_ao_bielec_integrals`
|
||||||
|
* :c:func:`compute_ao_bielec_integrals_erf`
|
||||||
|
* :c:func:`compute_ao_integrals_erf_jl`
|
||||||
* :c:func:`compute_ao_integrals_jl`
|
* :c:func:`compute_ao_integrals_jl`
|
||||||
* :c:func:`connect_to_taskserver`
|
* :c:func:`connect_to_taskserver`
|
||||||
* :c:func:`connected_to_ref`
|
* :c:func:`connected_to_ref`
|
||||||
@ -794,6 +837,7 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`dset_order_big`
|
* :c:func:`dset_order_big`
|
||||||
* :c:func:`dsort`
|
* :c:func:`dsort`
|
||||||
* :c:func:`dump_ao_integrals`
|
* :c:func:`dump_ao_integrals`
|
||||||
|
* :c:func:`dump_ao_integrals_erf`
|
||||||
* :c:func:`dump_mo_integrals`
|
* :c:func:`dump_mo_integrals`
|
||||||
* :c:func:`end_parallel_job`
|
* :c:func:`end_parallel_job`
|
||||||
* :c:func:`end_zmq_pair_socket`
|
* :c:func:`end_zmq_pair_socket`
|
||||||
@ -803,6 +847,10 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`end_zmq_to_qp_run_socket`
|
* :c:func:`end_zmq_to_qp_run_socket`
|
||||||
* :c:func:`erf0`
|
* :c:func:`erf0`
|
||||||
* :c:func:`eri`
|
* :c:func:`eri`
|
||||||
|
* :c:func:`eri_erf`
|
||||||
|
* :c:func:`example_bitmask`
|
||||||
|
* :c:func:`example_determinants`
|
||||||
|
* :c:func:`example_determinants_psi_det`
|
||||||
* :c:func:`exc_inf`
|
* :c:func:`exc_inf`
|
||||||
* :c:func:`exccmp`
|
* :c:func:`exccmp`
|
||||||
* :c:func:`exceq`
|
* :c:func:`exceq`
|
||||||
@ -810,7 +858,7 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`extrapolate_data`
|
* :c:func:`extrapolate_data`
|
||||||
* :c:func:`f_integral`
|
* :c:func:`f_integral`
|
||||||
* :c:func:`fact`
|
* :c:func:`fact`
|
||||||
* :c:func:`fci_zmq`
|
* :c:func:`fci`
|
||||||
* :c:func:`fcidump`
|
* :c:func:`fcidump`
|
||||||
* :c:func:`fill_buffer_double`
|
* :c:func:`fill_buffer_double`
|
||||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||||
@ -821,7 +869,7 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`find_rotation`
|
* :c:func:`find_rotation`
|
||||||
* :c:func:`find_triples_and_quadruples`
|
* :c:func:`find_triples_and_quadruples`
|
||||||
* :c:func:`find_triples_and_quadruples_micro`
|
* :c:func:`find_triples_and_quadruples_micro`
|
||||||
* :c:func:`four_idx`
|
* :c:func:`four_idx_transform`
|
||||||
* :c:func:`gammln`
|
* :c:func:`gammln`
|
||||||
* :c:func:`gammp`
|
* :c:func:`gammp`
|
||||||
* :c:func:`gauleg`
|
* :c:func:`gauleg`
|
||||||
@ -850,8 +898,12 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`get_all_spin_singles_and_doubles_n_int`
|
* :c:func:`get_all_spin_singles_and_doubles_n_int`
|
||||||
* :c:func:`get_all_spin_singles_n_int`
|
* :c:func:`get_all_spin_singles_n_int`
|
||||||
* :c:func:`get_ao_bielec_integral`
|
* :c:func:`get_ao_bielec_integral`
|
||||||
|
* :c:func:`get_ao_bielec_integral_erf`
|
||||||
* :c:func:`get_ao_bielec_integrals`
|
* :c:func:`get_ao_bielec_integrals`
|
||||||
|
* :c:func:`get_ao_bielec_integrals_erf`
|
||||||
|
* :c:func:`get_ao_bielec_integrals_erf_non_zero`
|
||||||
* :c:func:`get_ao_bielec_integrals_non_zero`
|
* :c:func:`get_ao_bielec_integrals_non_zero`
|
||||||
|
* :c:func:`get_ao_erf_map_size`
|
||||||
* :c:func:`get_ao_map_size`
|
* :c:func:`get_ao_map_size`
|
||||||
* :c:func:`get_d0`
|
* :c:func:`get_d0`
|
||||||
* :c:func:`get_d1`
|
* :c:func:`get_d1`
|
||||||
@ -881,10 +933,17 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`get_m2`
|
* :c:func:`get_m2`
|
||||||
* :c:func:`get_mask_phase`
|
* :c:func:`get_mask_phase`
|
||||||
* :c:func:`get_mo_bielec_integral`
|
* :c:func:`get_mo_bielec_integral`
|
||||||
|
* :c:func:`get_mo_bielec_integral_erf`
|
||||||
* :c:func:`get_mo_bielec_integrals`
|
* :c:func:`get_mo_bielec_integrals`
|
||||||
* :c:func:`get_mo_bielec_integrals_coulomb_ii`
|
* :c:func:`get_mo_bielec_integrals_coulomb_ii`
|
||||||
|
* :c:func:`get_mo_bielec_integrals_erf`
|
||||||
|
* :c:func:`get_mo_bielec_integrals_erf_coulomb_ii`
|
||||||
|
* :c:func:`get_mo_bielec_integrals_erf_exch_ii`
|
||||||
|
* :c:func:`get_mo_bielec_integrals_erf_i1j1`
|
||||||
|
* :c:func:`get_mo_bielec_integrals_erf_ij`
|
||||||
* :c:func:`get_mo_bielec_integrals_exch_ii`
|
* :c:func:`get_mo_bielec_integrals_exch_ii`
|
||||||
* :c:func:`get_mo_bielec_integrals_ij`
|
* :c:func:`get_mo_bielec_integrals_ij`
|
||||||
|
* :c:func:`get_mo_erf_map_size`
|
||||||
* :c:func:`get_mo_map_size`
|
* :c:func:`get_mo_map_size`
|
||||||
* :c:func:`get_mono_excitation`
|
* :c:func:`get_mono_excitation`
|
||||||
* :c:func:`get_mono_excitation_from_fock`
|
* :c:func:`get_mono_excitation_from_fock`
|
||||||
@ -913,6 +972,10 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`give_2p_new`
|
* :c:func:`give_2p_new`
|
||||||
* :c:func:`give_active_part_determinant`
|
* :c:func:`give_active_part_determinant`
|
||||||
* :c:func:`give_all_aos_at_r`
|
* :c:func:`give_all_aos_at_r`
|
||||||
|
* :c:func:`give_all_erf_kl_ao`
|
||||||
|
* :c:func:`give_all_mos_and_grad_and_lapl_at_r`
|
||||||
|
* :c:func:`give_all_mos_and_grad_at_r`
|
||||||
|
* :c:func:`give_all_mos_at_r`
|
||||||
* :c:func:`give_core_inactive_part_determinant`
|
* :c:func:`give_core_inactive_part_determinant`
|
||||||
* :c:func:`give_explicit_poly_and_gaussian`
|
* :c:func:`give_explicit_poly_and_gaussian`
|
||||||
* :c:func:`give_explicit_poly_and_gaussian_double`
|
* :c:func:`give_explicit_poly_and_gaussian_double`
|
||||||
@ -920,6 +983,8 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`give_holes_in_inactive_space`
|
* :c:func:`give_holes_in_inactive_space`
|
||||||
* :c:func:`give_particles_in_virt_space`
|
* :c:func:`give_particles_in_virt_space`
|
||||||
* :c:func:`give_polynom_mult_center_mono_elec`
|
* :c:func:`give_polynom_mult_center_mono_elec`
|
||||||
|
* :c:func:`give_polynom_mult_center_mono_elec_erf`
|
||||||
|
* :c:func:`give_polynom_mult_center_mono_elec_erf_opt`
|
||||||
* :c:func:`give_polynom_mult_center_x`
|
* :c:func:`give_polynom_mult_center_x`
|
||||||
* :c:func:`give_singles_and_partial_doubles_1h1p_contrib`
|
* :c:func:`give_singles_and_partial_doubles_1h1p_contrib`
|
||||||
* :c:func:`give_virt_part_determinant`
|
* :c:func:`give_virt_part_determinant`
|
||||||
@ -994,6 +1059,13 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`h_apply_mrpt_diexcorg`
|
* :c:func:`h_apply_mrpt_diexcorg`
|
||||||
* :c:func:`h_apply_mrpt_diexcp`
|
* :c:func:`h_apply_mrpt_diexcp`
|
||||||
* :c:func:`h_apply_mrpt_monoexc`
|
* :c:func:`h_apply_mrpt_monoexc`
|
||||||
|
* :c:func:`h_s2_u_0_bielec_nstates_openmp`
|
||||||
|
* :c:func:`h_s2_u_0_bielec_nstates_openmp_work`
|
||||||
|
* :c:func:`h_s2_u_0_bielec_nstates_openmp_work_1`
|
||||||
|
* :c:func:`h_s2_u_0_bielec_nstates_openmp_work_2`
|
||||||
|
* :c:func:`h_s2_u_0_bielec_nstates_openmp_work_3`
|
||||||
|
* :c:func:`h_s2_u_0_bielec_nstates_openmp_work_4`
|
||||||
|
* :c:func:`h_s2_u_0_bielec_nstates_openmp_work_n_int`
|
||||||
* :c:func:`h_s2_u_0_nstates_openmp`
|
* :c:func:`h_s2_u_0_nstates_openmp`
|
||||||
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
||||||
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
|
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
|
||||||
@ -1035,6 +1107,7 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`i_s2_psi_minilist`
|
* :c:func:`i_s2_psi_minilist`
|
||||||
* :c:func:`i_x1_pol_mult`
|
* :c:func:`i_x1_pol_mult`
|
||||||
* :c:func:`initialize_bitmask_to_restart_ones`
|
* :c:func:`initialize_bitmask_to_restart_ones`
|
||||||
|
* :c:func:`insert_into_ao_integrals_erf_map`
|
||||||
* :c:func:`insert_into_ao_integrals_map`
|
* :c:func:`insert_into_ao_integrals_map`
|
||||||
* :c:func:`insertion_dsort`
|
* :c:func:`insertion_dsort`
|
||||||
* :c:func:`insertion_dsort_big`
|
* :c:func:`insertion_dsort_big`
|
||||||
@ -1048,6 +1121,7 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`insertion_sort_big`
|
* :c:func:`insertion_sort_big`
|
||||||
* :c:func:`int_gaus_pol`
|
* :c:func:`int_gaus_pol`
|
||||||
* :c:func:`integrale_new`
|
* :c:func:`integrale_new`
|
||||||
|
* :c:func:`integrale_new_erf`
|
||||||
* :c:func:`is_a_1h`
|
* :c:func:`is_a_1h`
|
||||||
* :c:func:`is_a_1h1p`
|
* :c:func:`is_a_1h1p`
|
||||||
* :c:func:`is_a_1h2p`
|
* :c:func:`is_a_1h2p`
|
||||||
@ -1073,7 +1147,9 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`lapack_diagd`
|
* :c:func:`lapack_diagd`
|
||||||
* :c:func:`list_to_bitstring`
|
* :c:func:`list_to_bitstring`
|
||||||
* :c:func:`load_ao_integrals`
|
* :c:func:`load_ao_integrals`
|
||||||
|
* :c:func:`load_ao_integrals_erf`
|
||||||
* :c:func:`load_mo_integrals`
|
* :c:func:`load_mo_integrals`
|
||||||
|
* :c:func:`load_mo_integrals_erf`
|
||||||
* :c:func:`logfact`
|
* :c:func:`logfact`
|
||||||
* :c:func:`lowercase`
|
* :c:func:`lowercase`
|
||||||
* :c:func:`make_s2_eigenfunction`
|
* :c:func:`make_s2_eigenfunction`
|
||||||
@ -1088,17 +1164,23 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`mo_as_svd_vectors_of_mo_matrix`
|
* :c:func:`mo_as_svd_vectors_of_mo_matrix`
|
||||||
* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
|
* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
|
||||||
* :c:func:`mo_bielec_integral`
|
* :c:func:`mo_bielec_integral`
|
||||||
|
* :c:func:`mo_bielec_integral_erf`
|
||||||
|
* :c:func:`mo_bielec_integrals_erf_index`
|
||||||
* :c:func:`mo_bielec_integrals_index`
|
* :c:func:`mo_bielec_integrals_index`
|
||||||
* :c:func:`mo_to_ao`
|
* :c:func:`mo_to_ao`
|
||||||
* :c:func:`modify_bitmasks_for_hole`
|
* :c:func:`modify_bitmasks_for_hole`
|
||||||
* :c:func:`modify_bitmasks_for_hole_in_out`
|
* :c:func:`modify_bitmasks_for_hole_in_out`
|
||||||
* :c:func:`modify_bitmasks_for_particl`
|
* :c:func:`modify_bitmasks_for_particl`
|
||||||
|
* :c:func:`molden`
|
||||||
* :c:func:`mpi_print`
|
* :c:func:`mpi_print`
|
||||||
|
* :c:func:`mrcc`
|
||||||
* :c:func:`mrcc_dress`
|
* :c:func:`mrcc_dress`
|
||||||
* :c:func:`mrpt_dress`
|
* :c:func:`mrpt_dress`
|
||||||
* :c:func:`multiply_poly`
|
* :c:func:`multiply_poly`
|
||||||
* :c:func:`n_pt_sup`
|
* :c:func:`n_pt_sup`
|
||||||
* :c:func:`nai_pol_mult`
|
* :c:func:`nai_pol_mult`
|
||||||
|
* :c:func:`nai_pol_mult_erf`
|
||||||
|
* :c:func:`nai_pol_mult_erf_ao`
|
||||||
* :c:func:`new_parallel_job`
|
* :c:func:`new_parallel_job`
|
||||||
* :c:func:`new_zmq_pair_socket`
|
* :c:func:`new_zmq_pair_socket`
|
||||||
* :c:func:`new_zmq_pull_socket`
|
* :c:func:`new_zmq_pull_socket`
|
||||||
@ -1152,11 +1234,12 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`print_generators_bitmasks_particles`
|
* :c:func:`print_generators_bitmasks_particles`
|
||||||
* :c:func:`print_generators_bitmasks_particles_for_one_generator`
|
* :c:func:`print_generators_bitmasks_particles_for_one_generator`
|
||||||
* :c:func:`print_memory_usage`
|
* :c:func:`print_memory_usage`
|
||||||
* :c:func:`print_mos`
|
|
||||||
* :c:func:`print_spindet`
|
* :c:func:`print_spindet`
|
||||||
* :c:func:`print_summary`
|
* :c:func:`print_summary`
|
||||||
* :c:func:`provide_all`
|
* :c:func:`provide_all`
|
||||||
|
* :c:func:`provide_all_mo_integrals_erf`
|
||||||
* :c:func:`provide_everything`
|
* :c:func:`provide_everything`
|
||||||
|
* :c:func:`pt2`
|
||||||
* :c:func:`pt2_collector`
|
* :c:func:`pt2_collector`
|
||||||
* :c:func:`pt2_decontracted`
|
* :c:func:`pt2_decontracted`
|
||||||
* :c:func:`pt2_dummy`
|
* :c:func:`pt2_dummy`
|
||||||
@ -1170,7 +1253,6 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`pt2_moller_plesset_general`
|
* :c:func:`pt2_moller_plesset_general`
|
||||||
* :c:func:`pt2_qdpt`
|
* :c:func:`pt2_qdpt`
|
||||||
* :c:func:`pt2_slave_inproc`
|
* :c:func:`pt2_slave_inproc`
|
||||||
* :c:func:`pt2_stoch`
|
|
||||||
* :c:func:`pull_dress_results`
|
* :c:func:`pull_dress_results`
|
||||||
* :c:func:`pull_pt2`
|
* :c:func:`pull_pt2`
|
||||||
* :c:func:`pull_pt2_results`
|
* :c:func:`pull_pt2_results`
|
||||||
@ -1201,6 +1283,8 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`rinteg`
|
* :c:func:`rinteg`
|
||||||
* :c:func:`rintgauss`
|
* :c:func:`rintgauss`
|
||||||
* :c:func:`roothaan_hall_scf`
|
* :c:func:`roothaan_hall_scf`
|
||||||
|
* :c:func:`routine`
|
||||||
|
* :c:func:`routine_example_psi_det`
|
||||||
* :c:func:`run`
|
* :c:func:`run`
|
||||||
* :c:func:`run_dress_slave`
|
* :c:func:`run_dress_slave`
|
||||||
* :c:func:`run_dressing`
|
* :c:func:`run_dressing`
|
||||||
@ -1212,11 +1296,16 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`s2_u_0`
|
* :c:func:`s2_u_0`
|
||||||
* :c:func:`s2_u_0_nstates`
|
* :c:func:`s2_u_0_nstates`
|
||||||
* :c:func:`sabpartial`
|
* :c:func:`sabpartial`
|
||||||
|
* :c:func:`save_erf_bi_elec_integrals_ao`
|
||||||
|
* :c:func:`save_erf_bi_elec_integrals_mo`
|
||||||
|
* :c:func:`save_erf_bielec_ints_ao_into_ints_ao`
|
||||||
|
* :c:func:`save_erf_bielec_ints_mo_into_ints_mo`
|
||||||
* :c:func:`save_iterations`
|
* :c:func:`save_iterations`
|
||||||
* :c:func:`save_mos`
|
* :c:func:`save_mos`
|
||||||
* :c:func:`save_mos_truncated`
|
* :c:func:`save_mos_truncated`
|
||||||
* :c:func:`save_natorb`
|
* :c:func:`save_natorb`
|
||||||
* :c:func:`save_natural_mos`
|
* :c:func:`save_natural_mos`
|
||||||
|
* :c:func:`save_one_body_dm`
|
||||||
* :c:func:`save_ortho_mos`
|
* :c:func:`save_ortho_mos`
|
||||||
* :c:func:`save_ref_determinant`
|
* :c:func:`save_ref_determinant`
|
||||||
* :c:func:`save_wavefunction`
|
* :c:func:`save_wavefunction`
|
||||||
@ -1238,7 +1327,6 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`set_natural_mos`
|
* :c:func:`set_natural_mos`
|
||||||
* :c:func:`set_order`
|
* :c:func:`set_order`
|
||||||
* :c:func:`set_order_big`
|
* :c:func:`set_order_big`
|
||||||
* :c:func:`shifted_bk`
|
|
||||||
* :c:func:`shifted_bk_slave`
|
* :c:func:`shifted_bk_slave`
|
||||||
* :c:func:`slave`
|
* :c:func:`slave`
|
||||||
* :c:func:`sort`
|
* :c:func:`sort`
|
||||||
@ -1268,6 +1356,7 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`u0_h_dyall_u0`
|
* :c:func:`u0_h_dyall_u0`
|
||||||
* :c:func:`u0_h_dyall_u0_no_exchange`
|
* :c:func:`u0_h_dyall_u0_no_exchange`
|
||||||
* :c:func:`u_0_h_u_0`
|
* :c:func:`u_0_h_u_0`
|
||||||
|
* :c:func:`u_0_h_u_0_bielec`
|
||||||
* :c:func:`u_0_s2_u_0`
|
* :c:func:`u_0_s2_u_0`
|
||||||
* :c:func:`u_dot_u`
|
* :c:func:`u_dot_u`
|
||||||
* :c:func:`u_dot_v`
|
* :c:func:`u_dot_v`
|
||||||
@ -1288,6 +1377,7 @@ Index of Subroutines/Functions
|
|||||||
* :c:func:`write_geometry`
|
* :c:func:`write_geometry`
|
||||||
* :c:func:`write_git_log`
|
* :c:func:`write_git_log`
|
||||||
* :c:func:`write_int`
|
* :c:func:`write_int`
|
||||||
|
* :c:func:`write_integrals`
|
||||||
* :c:func:`write_intro_gamess`
|
* :c:func:`write_intro_gamess`
|
||||||
* :c:func:`write_mo_basis`
|
* :c:func:`write_mo_basis`
|
||||||
* :c:func:`write_spindeterminants`
|
* :c:func:`write_spindeterminants`
|
||||||
|
@ -27,7 +27,7 @@ default: $(ALL_EXE) .gitignore
|
|||||||
tests: $(ALL_TESTS)
|
tests: $(ALL_TESTS)
|
||||||
|
|
||||||
.gitignore: $(MLFILES) $(MLIFILES)
|
.gitignore: $(MLFILES) $(MLIFILES)
|
||||||
@for i in .gitignore ezfio.ml Qptypes.ml Git.ml qptypes_generator.byte _build $(ALL_EXE) $(ALL_TESTS) \
|
@for i in .gitignore ezfio.ml element_create_db Qptypes.ml Git.ml *.byte *.native _build $(ALL_EXE) $(ALL_TESTS) \
|
||||||
$(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) \
|
$(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) \
|
||||||
$(shell grep Input Input_auto_generated.ml | awk '{print $$2 ".ml"}') \
|
$(shell grep Input Input_auto_generated.ml | awk '{print $$2 ".ml"}') \
|
||||||
qp_edit.ml qp_edit qp_edit.native Input_auto_generated.ml;\
|
qp_edit.ml qp_edit qp_edit.native Input_auto_generated.ml;\
|
||||||
|
@ -30,7 +30,7 @@ BEGIN_PROVIDER [double precision, ao_expo_ordered_transp_per_nucl, (ao_prim_num_
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, ao_power_ordered_transp_per_nucl, (3,N_AOs_max,nucl_num) ]
|
BEGIN_PROVIDER [ integer, ao_power_ordered_transp_per_nucl, (3,N_AOs_max,nucl_num) ]
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i,j,k,l
|
integer :: i,j,k,l
|
||||||
do i = 1, nucl_num
|
do i = 1, nucl_num
|
||||||
|
@ -4,7 +4,7 @@ subroutine save_erf_bi_elec_integrals_ao
|
|||||||
PROVIDE ao_bielec_integrals_erf_in_map
|
PROVIDE ao_bielec_integrals_erf_in_map
|
||||||
call ezfio_set_work_empty(.False.)
|
call ezfio_set_work_empty(.False.)
|
||||||
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
|
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
|
||||||
call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read")
|
call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read')
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine save_erf_bielec_ints_ao_into_ints_ao
|
subroutine save_erf_bielec_ints_ao_into_ints_ao
|
||||||
@ -13,6 +13,6 @@ subroutine save_erf_bielec_ints_ao_into_ints_ao
|
|||||||
PROVIDE ao_bielec_integrals_erf_in_map
|
PROVIDE ao_bielec_integrals_erf_in_map
|
||||||
call ezfio_set_work_empty(.False.)
|
call ezfio_set_work_empty(.False.)
|
||||||
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_erf_map)
|
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_erf_map)
|
||||||
call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read")
|
call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read')
|
||||||
end
|
end
|
||||||
|
|
||||||
|
@ -416,7 +416,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
|
|||||||
if (write_ao_integrals.and.mpi_master) then
|
if (write_ao_integrals.and.mpi_master) then
|
||||||
call ezfio_set_work_empty(.False.)
|
call ezfio_set_work_empty(.False.)
|
||||||
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
|
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
|
||||||
call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read")
|
call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read')
|
||||||
endif
|
endif
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
@ -585,7 +585,7 @@ end
|
|||||||
double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
|
double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
|
! ATOMIC PRIMTIVE two-electron integral between the 4 primitives ::
|
||||||
! primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
|
! primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
|
||||||
! primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
|
! primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
|
||||||
! primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
|
! primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
|
||||||
@ -712,7 +712,7 @@ end
|
|||||||
|
|
||||||
recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt)
|
recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt)
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! recursive function involved in the bielectronic integral
|
! recursive function involved in the two-electron integral
|
||||||
END_DOC
|
END_DOC
|
||||||
implicit none
|
implicit none
|
||||||
include 'utils/constants.include.F'
|
include 'utils/constants.include.F'
|
||||||
@ -746,7 +746,7 @@ end
|
|||||||
recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt)
|
recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! recursive function involved in the bielectronic integral
|
! recursive function involved in the two-electron integral
|
||||||
END_DOC
|
END_DOC
|
||||||
include 'utils/constants.include.F'
|
include 'utils/constants.include.F'
|
||||||
integer, intent(in) :: c, n_pt
|
integer, intent(in) :: c, n_pt
|
||||||
@ -851,7 +851,7 @@ end
|
|||||||
subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
|
subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! recursive function involved in the bielectronic integral
|
! recursive function involved in the two-electron integral
|
||||||
END_DOC
|
END_DOC
|
||||||
integer , intent(in) :: n_pt_in
|
integer , intent(in) :: n_pt_in
|
||||||
include 'utils/constants.include.F'
|
include 'utils/constants.include.F'
|
||||||
@ -885,7 +885,7 @@ end
|
|||||||
recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
|
recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! recursive function involved in the bielectronic integral
|
! recursive function involved in the two-electron integral
|
||||||
END_DOC
|
END_DOC
|
||||||
integer , intent(in) :: n_pt_in
|
integer , intent(in) :: n_pt_in
|
||||||
include 'utils/constants.include.F'
|
include 'utils/constants.include.F'
|
||||||
@ -966,7 +966,7 @@ end
|
|||||||
recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
|
recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! recursive function involved in the bielectronic integral
|
! recursive function involved in the two-electron integral
|
||||||
END_DOC
|
END_DOC
|
||||||
integer , intent(in) :: n_pt_in
|
integer , intent(in) :: n_pt_in
|
||||||
include 'utils/constants.include.F'
|
include 'utils/constants.include.F'
|
||||||
@ -1017,7 +1017,7 @@ end
|
|||||||
recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
|
recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! recursive function involved in the bielectronic integral
|
! recursive function involved in the two-electron integral
|
||||||
END_DOC
|
END_DOC
|
||||||
integer , intent(in) :: n_pt_in
|
integer , intent(in) :: n_pt_in
|
||||||
include 'utils/constants.include.F'
|
include 'utils/constants.include.F'
|
||||||
@ -1075,7 +1075,7 @@ end
|
|||||||
recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
|
recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! recursive function involved in the bielectronic integral
|
! recursive function involved in the two-electron integral
|
||||||
END_DOC
|
END_DOC
|
||||||
integer , intent(in) :: dim
|
integer , intent(in) :: dim
|
||||||
include 'utils/constants.include.F'
|
include 'utils/constants.include.F'
|
||||||
|
@ -121,10 +121,12 @@ end
|
|||||||
r(2) = grid_points_per_atom(2,l,k,j)
|
r(2) = grid_points_per_atom(2,l,k,j)
|
||||||
r(3) = grid_points_per_atom(3,l,k,j)
|
r(3) = grid_points_per_atom(3,l,k,j)
|
||||||
|
|
||||||
double precision :: dm_a,dm_b
|
double precision :: dm_a(N_states),dm_b(N_states)
|
||||||
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
|
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
|
||||||
one_body_dm_mo_alpha_at_grid_points(l,k,j,1) = dm_a
|
do istate=1,N_states
|
||||||
one_body_dm_mo_beta_at_grid_points(l,k,j,1) = dm_b
|
one_body_dm_mo_alpha_at_grid_points(l,k,j,istate) = dm_a(istate)
|
||||||
|
one_body_dm_mo_beta_at_grid_points(l,k,j,istate) = dm_b(istate)
|
||||||
|
enddo
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
@ -410,7 +410,7 @@ subroutine ecorrlr(rs,z,mu,eclr)
|
|||||||
print*,'phi',phi
|
print*,'phi',phi
|
||||||
print*,'mu ',mu
|
print*,'mu ',mu
|
||||||
print*,'rs ',rs
|
print*,'rs ',rs
|
||||||
pause
|
stop -1
|
||||||
endif
|
endif
|
||||||
eclr=(phi**3*Qrpa(mu*sqrt(rs)/phi)+a1*mu**3+a2*mu**4+a3*mu**5+ &
|
eclr=(phi**3*Qrpa(mu*sqrt(rs)/phi)+a1*mu**3+a2*mu**4+a3*mu**5+ &
|
||||||
a4*mu**6+b0**8*mu**8*ec)/((1.d0+b0**2*mu**2)**4)
|
a4*mu**6+b0**8*mu**8*ec)/((1.d0+b0**2*mu**2)**4)
|
||||||
|
@ -55,7 +55,7 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_erf_in_map ]
|
|||||||
if (write_mo_integrals_erf) then
|
if (write_mo_integrals_erf) then
|
||||||
call ezfio_set_work_empty(.False.)
|
call ezfio_set_work_empty(.False.)
|
||||||
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
|
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
|
||||||
call ezfio_set_integrals_bielec_erf_disk_access_mo_integrals_erf("Read")
|
call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals_erf("Read")
|
||||||
endif
|
endif
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
@ -4,7 +4,7 @@ subroutine save_erf_bi_elec_integrals_mo
|
|||||||
PROVIDE mo_bielec_integrals_erf_in_map
|
PROVIDE mo_bielec_integrals_erf_in_map
|
||||||
call ezfio_set_work_empty(.False.)
|
call ezfio_set_work_empty(.False.)
|
||||||
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
|
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
|
||||||
call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
|
call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('Read')
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine save_erf_bielec_ints_mo_into_ints_mo
|
subroutine save_erf_bielec_ints_mo_into_ints_mo
|
||||||
@ -13,6 +13,6 @@ subroutine save_erf_bielec_ints_mo_into_ints_mo
|
|||||||
PROVIDE mo_bielec_integrals_erf_in_map
|
PROVIDE mo_bielec_integrals_erf_in_map
|
||||||
call ezfio_set_work_empty(.False.)
|
call ezfio_set_work_empty(.False.)
|
||||||
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_erf_map)
|
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_erf_map)
|
||||||
call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
|
call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('Read')
|
||||||
end
|
end
|
||||||
|
|
||||||
|
@ -206,10 +206,11 @@ END_PROVIDER
|
|||||||
|
|
||||||
BEGIN_PROVIDER [ character*(4), element_name, (0:127)]
|
BEGIN_PROVIDER [ character*(4), element_name, (0:127)]
|
||||||
&BEGIN_PROVIDER [ double precision, element_mass, (0:127) ]
|
&BEGIN_PROVIDER [ double precision, element_mass, (0:127) ]
|
||||||
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Array of the name of element, sorted by nuclear charge (integer)
|
! Array of the name of element, sorted by nuclear charge (integer)
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: iunit
|
integer :: iunit, i
|
||||||
integer, external :: getUnitAndOpen
|
integer, external :: getUnitAndOpen
|
||||||
character*(128) :: filename
|
character*(128) :: filename
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
|
@ -108,7 +108,7 @@ END_DOC
|
|||||||
TOUCH mo_coef level_shift
|
TOUCH mo_coef level_shift
|
||||||
Delta_Energy_SCF = SCF_energy - energy_SCF_previous
|
Delta_Energy_SCF = SCF_energy - energy_SCF_previous
|
||||||
energy_SCF = SCF_energy
|
energy_SCF = SCF_energy
|
||||||
if (level_shift-level_shift_save > 50.d0) then
|
if (level_shift-level_shift_save > 40.d0) then
|
||||||
level_shift = level_shift_save
|
level_shift = level_shift_save
|
||||||
SOFT_TOUCH level_shift
|
SOFT_TOUCH level_shift
|
||||||
exit
|
exit
|
||||||
|
@ -7,7 +7,7 @@ program save_natorb
|
|||||||
touch read_wf
|
touch read_wf
|
||||||
call save_natural_mos
|
call save_natural_mos
|
||||||
call save_ref_determinant
|
call save_ref_determinant
|
||||||
call ezfio_set_integrals_bielec_disk_access_mo_integrals('None')
|
call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('None')
|
||||||
call ezfio_set_mo_one_e_integrals_disk_access_mo_one_integrals('None')
|
call ezfio_set_mo_one_e_integrals_disk_access_mo_one_integrals('None')
|
||||||
end
|
end
|
||||||
|
|
||||||
|
@ -46,7 +46,6 @@
|
|||||||
double precision function rinteg(n,u)
|
double precision function rinteg(n,u)
|
||||||
implicit double precision(a-h,o-z)
|
implicit double precision(a-h,o-z)
|
||||||
include 'constants.include.F'
|
include 'constants.include.F'
|
||||||
! pi=dacos(-1.d0)
|
|
||||||
ichange=1
|
ichange=1
|
||||||
factor=1.d0
|
factor=1.d0
|
||||||
if(u.lt.0.d0)then
|
if(u.lt.0.d0)then
|
||||||
@ -92,15 +91,6 @@
|
|||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
!<function type="double precision function" name="erf0">
|
|
||||||
! <arg name="x"
|
|
||||||
! doc ="" />
|
|
||||||
!
|
|
||||||
! <doc>
|
|
||||||
!
|
|
||||||
! </doc>
|
|
||||||
!
|
|
||||||
! <fortran>
|
|
||||||
double precision function erf0(x)
|
double precision function erf0(x)
|
||||||
implicit double precision (a-h,o-z)
|
implicit double precision (a-h,o-z)
|
||||||
if(x.lt.0.d0)then
|
if(x.lt.0.d0)then
|
||||||
@ -111,24 +101,6 @@
|
|||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
! </fortran>
|
|
||||||
!</function>
|
|
||||||
!<function type="double precision function" name="gammp">
|
|
||||||
! <arg name="a"
|
|
||||||
! doc ="" />
|
|
||||||
! <arg name="x"
|
|
||||||
! doc ="" />
|
|
||||||
!
|
|
||||||
! <doc>
|
|
||||||
!
|
|
||||||
! </doc>
|
|
||||||
!
|
|
||||||
! <calls>
|
|
||||||
! gcf
|
|
||||||
! gser
|
|
||||||
! </calls>
|
|
||||||
!
|
|
||||||
! <fortran>
|
|
||||||
double precision function gammp(a,x)
|
double precision function gammp(a,x)
|
||||||
implicit double precision (a-h,o-z)
|
implicit double precision (a-h,o-z)
|
||||||
if(x.lt.0..or.a.le.0.)stop 'error in gammp'
|
if(x.lt.0..or.a.le.0.)stop 'error in gammp'
|
||||||
@ -140,29 +112,8 @@
|
|||||||
endif
|
endif
|
||||||
return
|
return
|
||||||
end
|
end
|
||||||
! </fortran>
|
|
||||||
!</function>
|
|
||||||
|
|
||||||
|
|
||||||
!<function type="subroutine" name="gser">
|
|
||||||
! <arg name="gamser"
|
|
||||||
! doc ="" />
|
|
||||||
! <arg name="a"
|
|
||||||
! doc ="" />
|
|
||||||
! <arg name="x"
|
|
||||||
! doc ="" />
|
|
||||||
! <arg name="gln"
|
|
||||||
! doc ="" />
|
|
||||||
!
|
|
||||||
! <doc>
|
|
||||||
!
|
|
||||||
! </doc>
|
|
||||||
!
|
|
||||||
! <calledBy>
|
|
||||||
! gammp
|
|
||||||
! </calledBy>
|
|
||||||
!
|
|
||||||
! <fortran>
|
|
||||||
subroutine gser(gamser,a,x,gln)
|
subroutine gser(gamser,a,x,gln)
|
||||||
implicit double precision (a-h,o-z)
|
implicit double precision (a-h,o-z)
|
||||||
parameter (itmax=100,eps=3.e-7)
|
parameter (itmax=100,eps=3.e-7)
|
||||||
@ -185,28 +136,7 @@
|
|||||||
1 gamser=sum*exp(-x+a*log(x)-gln)
|
1 gamser=sum*exp(-x+a*log(x)-gln)
|
||||||
return
|
return
|
||||||
end
|
end
|
||||||
! </fortran>
|
|
||||||
|
|
||||||
!</function>
|
|
||||||
!<function type="subroutine" name="gcf">
|
|
||||||
! <arg name="gammcf"
|
|
||||||
! doc ="" />
|
|
||||||
! <arg name="a"
|
|
||||||
! doc ="" />
|
|
||||||
! <arg name="x"
|
|
||||||
! doc ="" />
|
|
||||||
! <arg name="gln"
|
|
||||||
! doc ="" />
|
|
||||||
!
|
|
||||||
! <doc>
|
|
||||||
!
|
|
||||||
! </doc>
|
|
||||||
!
|
|
||||||
! <calledBy>
|
|
||||||
! gammp
|
|
||||||
! </calledBy>
|
|
||||||
!
|
|
||||||
! <fortran>
|
|
||||||
subroutine gcf(gammcf,a,x,gln)
|
subroutine gcf(gammcf,a,x,gln)
|
||||||
implicit double precision (a-h,o-z)
|
implicit double precision (a-h,o-z)
|
||||||
parameter (itmax=100,eps=3.e-7)
|
parameter (itmax=100,eps=3.e-7)
|
||||||
@ -237,8 +167,6 @@
|
|||||||
return
|
return
|
||||||
end
|
end
|
||||||
|
|
||||||
! </fortran>
|
|
||||||
!</function>
|
|
||||||
double precision function ddfact2(n)
|
double precision function ddfact2(n)
|
||||||
implicit double precision(a-h,o-z)
|
implicit double precision(a-h,o-z)
|
||||||
if(iand(n,1).eq.0)stop 'error in ddfact2'
|
if(iand(n,1).eq.0)stop 'error in ddfact2'
|
||||||
@ -258,15 +186,6 @@
|
|||||||
b_coef=-0.5d0*u**(n+1)*dexp(-u**2)
|
b_coef=-0.5d0*u**(n+1)*dexp(-u**2)
|
||||||
end
|
end
|
||||||
|
|
||||||
!<function type="double precision function" name="gammln">
|
|
||||||
! <arg name="xx"
|
|
||||||
! doc ="" />
|
|
||||||
!
|
|
||||||
! <doc>
|
|
||||||
!
|
|
||||||
! </doc>
|
|
||||||
!
|
|
||||||
! <fortran>
|
|
||||||
double precision function gammln(xx)
|
double precision function gammln(xx)
|
||||||
implicit double precision (a-h,o-z)
|
implicit double precision (a-h,o-z)
|
||||||
real*8 cof(6),stp,half,one,fpf,x,tmp,ser
|
real*8 cof(6),stp,half,one,fpf,x,tmp,ser
|
||||||
@ -284,5 +203,3 @@
|
|||||||
gammln=tmp+log(stp*ser)
|
gammln=tmp+log(stp*ser)
|
||||||
return
|
return
|
||||||
end
|
end
|
||||||
! </fortran>
|
|
||||||
!</function>
|
|
||||||
|
Loading…
Reference in New Issue
Block a user