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Updated documentation

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Anthony Scemama 2018-12-21 00:13:41 +01:00
parent 36f69cdb43
commit a4f11b12fe
41 changed files with 1432 additions and 984 deletions
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4
TODO
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@ -10,7 +10,8 @@
* 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
* Mettre le fichier LIB
* Mettre les fichiers install.sh dans les modules externes
* 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 des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
@ -51,3 +52,4 @@
* Implicit none obligatoire
* EZFIO sans fork

6
config/gfortran.cfg
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@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast
FCFLAGS : -Ofast -fimplicit-none
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
FCFLAGS : -Ofast -fimplicit-none
# Debugging flags
#################
@ -51,7 +51,7 @@ FCFLAGS : -Ofast
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -fcheck=all -g
FCFLAGS : -fcheck=all -g -fimplicit-none
# OpenMP flags
#################

6
config/gfortran_avx.cfg
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@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast
FCFLAGS : -Ofast -fimplicit-none
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
FCFLAGS : -Ofast -fimplicit-none
# Debugging flags
#################
@ -51,7 +51,7 @@ FCFLAGS : -Ofast
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -fcheck=all -g
FCFLAGS : -fcheck=all -g -fimplicit-none
# OpenMP flags
#################

6
config/gfortran_debug.cfg
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@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast
FCFLAGS : -Ofast -fimplicit-none
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
FCFLAGS : -Ofast -fimplicit-none
# Debugging flags
#################
@ -51,7 +51,7 @@ FCFLAGS : -Ofast
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -fimplicit-none
# OpenMP flags
#################

6
config/gfortran_mpi.cfg
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@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast -msse4.2
FCFLAGS : -Ofast -msse4.2 -fimplicit-none
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast -msse4.2
FCFLAGS : -Ofast -msse4.2 -fimplicit-none
# Debugging flags
#################
@ -51,7 +51,7 @@ FCFLAGS : -Ofast -msse4.2
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -fcheck=all -g
FCFLAGS : -fcheck=all -g -fimplicit-none
# OpenMP flags
#################

6
config/ifort.cfg
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@ -32,14 +32,14 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
FCFLAGS : -xAVX -O2 -ip -ftz -g
FCFLAGS : -xAVX -O2 -ip -ftz -g -implicitnone
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -implicitnone
# Debugging flags
#################
@ -52,7 +52,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################

9
config/ifort_debug.cfg
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@ -32,14 +32,16 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
FCFLAGS : -xAVX -O2 -ip -ftz -g
FCFLAGS : -xAVX -O2 -ip -ftz -g -fimplicit-none
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -fimplicit-none
# Debugging flags
#################
@ -52,7 +54,8 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE4.2 -C -fpe0
FCFLAGS : -xSSE4.2 -C -fpe0 -fimplicit-none
# OpenMP flags
#################

9
config/ifort_mpi.cfg
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@ -31,14 +31,16 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback -fimplicit-none
# !xAVX
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -fimplicit-none
# Debugging flags
#################
@ -51,7 +53,8 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0
FCFLAGS : -xSSE2 -C -fpe0 -fimplicit-none
# OpenMP flags
#################

62
config/sse4_avx2.cfg
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@ -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

9
config/travis.cfg
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@ -35,14 +35,16 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast -march=native
FCFLAGS : -Ofast -march=native -fimplicit-none
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
FCFLAGS : -Ofast -fimplicit-none
# Debugging flags
#################
@ -51,7 +53,8 @@ FCFLAGS : -Ofast
# -g : Extra debugging information
#
[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 -fimplicit-none
# OpenMP flags
#################

70
docs/source/modules/ao_one_e_integrals.rst
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@ -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
.. 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
.. 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
.. code:: text

82
docs/source/modules/becke_numerical_grid.rst Normal file
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@ -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

42
docs/source/modules/bitmask.rst
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@ -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
.. 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
.. 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
.. code:: text

51
docs/source/modules/cassd.rst
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@ -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

30
docs/source/modules/champ.rst
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@ -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

14
docs/source/modules/cis.rst
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@ -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
.. code:: text

6
docs/source/modules/cisd.rst
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@ -34,15 +34,15 @@ Subroutines / functions
.. c:function:: cis
.. c:function:: cisd
.. code:: text
subroutine cis
subroutine cisd
File: :file:`cisd.irp.f`
Configuration Interaction with Single and Double excitations.

71
docs/source/modules/data_energy_and_density.rst Normal file
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@ -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).

135
docs/source/modules/davidson.rst
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@ -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
.. 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
.. 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
.. code:: text

106
docs/source/modules/davidson_dressed.rst Normal file
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@ -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

4
docs/source/modules/davidsonundressed.rst → docs/source/modules/davidson_undressed.rst
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@ -1,6 +1,6 @@
.. _davidsonundressed:
.. _davidson_undressed:
.. program:: davidsonundressed
.. program:: davidson_undressed
.. default-role:: option

13
docs/source/modules/davidsondressed.rst
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@ -1,13 +0,0 @@
.. _davidsondressed:
.. program:: davidsondressed
.. default-role:: option
===============
DavidsonDressed
===============
Davidson with single-column dressing.

12
docs/source/modules/debug.rst
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@ -1,12 +0,0 @@
.. _debug:
.. program:: debug
.. default-role:: option
=====
debug
=====
Debugging module.

11
docs/source/modules/density_for_dft.rst Normal file
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@ -0,0 +1,11 @@
.. _density_for_dft:
.. program:: density_for_dft
.. default-role:: option
==========
DM_for_dft
==========

147
docs/source/modules/determinants.rst
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@ -57,12 +57,6 @@ EZFIO parameters
Default: 0.99
.. option:: threshold_selectors
Thresholds on selectors (fraction of the square of the norm)
Default: 0.999
.. option:: n_int
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
.. 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
.. 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
.. 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
.. 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
.. code:: text
@ -1791,7 +1742,13 @@ Subroutines / functions
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`
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
.. 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
.. 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
.. code:: text

48
docs/source/modules/dft_keywords.rst Normal file
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@ -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

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docs/source/modules/dft_utils_one_body.rst Normal file
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@ -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.

34
docs/source/modules/fci.rst
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@ -250,15 +250,15 @@ Subroutines / functions
.. c:function:: fci_zmq
.. c:function:: fci
.. code:: text
subroutine fci_zmq
subroutine fci
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
.. 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
.. code:: text

31
docs/source/modules/fouridx.rst
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@ -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

42
docs/source/modules/mo_basis.rst
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@ -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
.. code:: text

4
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@ -1,6 +1,6 @@
.. _moguess:
.. _mo_guess:
.. program:: moguess
.. program:: mo_guess
.. default-role:: option

968
docs/source/modules/integrals_bielec.rst → docs/source/modules/mo_two_e_integrals.rst
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File diff suppressed because it is too large Load Diff

21
docs/source/modules/mp2.rst
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@ -1,21 +0,0 @@
.. _mp2:
.. program:: mp2
.. default-role:: option
==========
MP2 Module
==========
Computes the |MP2| energy.
EZFIO parameters
----------------
.. option:: energy
|MP2| energy

30
docs/source/modules/mrcc.rst
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@ -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
.. 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
.. code:: text
@ -352,6 +352,6 @@ Subroutines / functions
File: :file:`mrcc_slave.irp.f`
Helper program to compute the dress in distributed mode.
Helper program to compute the dressing in distributed mode.

26
docs/source/modules/nuclei.rst
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@ -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
.. 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
.. code:: text

16
docs/source/modules/perturbation.rst
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@ -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)
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)
File: :file:`pt2_equations.irp.f_template_413`
File: :file:`pt2_equations.irp.f_template_412`
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)
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
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)
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
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)
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
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)
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
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)
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
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)
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
for the various N_st states.

13
docs/source/modules/selectors_full.rst
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@ -57,3 +57,16 @@ Providers
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
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@ -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

14
docs/source/modules/singlerefmethod.rst
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@ -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.

40
docs/source/modules/tools.rst
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@ -25,21 +25,35 @@ Subroutines / functions
File: :file:`fcidump.irp.f`
Produce a FCIDUMP file
.. c:function:: print_mos
.. c:function:: four_idx_transform
.. 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`
Produce a Molden file
@ -53,7 +67,7 @@ Subroutines / functions
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`
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
.. code:: text

108
docs/source/programmers_guide/index_providers.rst
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@ -9,7 +9,9 @@ Index of Providers
* :c:data:`active_pp_idx`
* :c:data:`ao_bi_elec_integral_alpha`
* :c:data:`ao_bi_elec_integral_beta`
* :c:data:`ao_bielec_integral_erf_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_cart_to_sphe_coef`
* :c:data:`ao_cart_to_sphe_inv`
@ -37,6 +39,10 @@ Index of Providers
* :c:data:`ao_integrals_cache`
* :c:data:`ao_integrals_cache_max`
* :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_threshold`
* :c:data:`ao_kinetic_integral`
@ -77,7 +83,9 @@ Index of Providers
* :c:data:`barycentric_electronic_energy`
* :c:data:`bi_elec_ref_bitmask_energy`
* :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_erf`
* :c:data:`binom`
* :c:data:`binom_int`
* :c:data:`binom_int_transp`
@ -116,6 +124,10 @@ Index of Providers
* :c:data:`core_inact_virt_bitmask`
* :c:data:`corr_e_from_1h1p`
* :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_sze_max`
* :c:data:`degree_max_generators`
@ -134,8 +146,10 @@ Index of Providers
* :c:data:`dij`
* :c:data:`dij_unique`
* :c:data:`disk_access_ao_integrals`
* :c:data:`disk_access_ao_integrals_erf`
* :c:data:`disk_access_ao_one_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_nuclear_repulsion`
* :c:data:`disk_based_davidson`
@ -217,6 +231,7 @@ Index of Providers
* :c:data:`gen_det_ref_sorted`
* :c:data:`gen_det_ref_version`
* :c:data:`general_primitive_integral`
* :c:data:`general_primitive_integral_erf`
* :c:data:`generators_bitmask`
* :c:data:`generators_bitmask_restart`
* :c:data:`give_holes_and_particles_in_active_space`
@ -270,6 +285,7 @@ Index of Providers
* :c:data:`inertia_tensor_eigenvectors`
* :c:data:`initialize_dress_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:`inv_int`
* :c:data:`inv_norm_psi_ref`
@ -301,6 +317,12 @@ Index of Providers
* :c:data:`max_degree_exc`
* :c:data:`max_dim_diis`
* :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_anti`
* :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_exchange_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_class`
* :c:data:`mo_coef`
@ -325,6 +348,10 @@ Index of Providers
* :c:data:`mo_integrals_cache_max_8`
* :c:data:`mo_integrals_cache_min`
* :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_threshold`
* :c:data:`mo_kinetic_integral`
@ -351,6 +378,7 @@ Index of Providers
* :c:data:`mrcc_col_shortcut`
* :c:data:`mrcc_n_col`
* :c:data:`mrmode`
* :c:data:`mu_erf`
* :c:data:`n_act_orb`
* :c:data:`n_aos_max`
* :c:data:`n_cas_bitmask`
@ -409,6 +437,7 @@ Index of Providers
* :c:data:`nucl_coord_transp`
* :c:data:`nucl_dist`
* :c:data:`nucl_dist_2`
* :c:data:`nucl_dist_inv`
* :c:data:`nucl_dist_vec_x`
* :c:data:`nucl_dist_vec_y`
* :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_alpha`
* :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_average`
* :c:data:`one_body_dm_mo_beta_old`
* :c:data:`one_body_dm_mo_diff`
* :c:data:`one_body_dm_mo_spin_index`
* :c:data:`one_body_single_double_dm_mo_alpha`
@ -451,7 +478,6 @@ Index of Providers
* :c:data:`perturbative_triples`
* :c:data:`phases_`
* :c:data:`phi_angular_integration_lebedev`
* :c:data:`positive_charge_barycentre`
* :c:data:`pp_exists`
* :c:data:`pseudo_dz_k`
* :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_order`
* :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_from_sorted_gen`
* :c:data:`psi_non_cas`
@ -576,8 +604,10 @@ Index of Providers
* :c:data:`qp_max_mem`
* :c:data:`qp_run_address`
* :c:data:`read_ao_integrals`
* :c:data:`read_ao_integrals_erf`
* :c:data:`read_ao_one_integrals`
* :c:data:`read_mo_integrals`
* :c:data:`read_mo_integrals_erf`
* :c:data:`read_mo_one_integrals`
* :c:data:`read_wf`
* :c:data:`rec__quicksort`
@ -656,8 +686,10 @@ Index of Providers
* :c:data:`weight_occ_pattern`
* :c:data:`weights_angular_integration_lebedev`
* :c:data:`write_ao_integrals`
* :c:data:`write_ao_integrals_erf`
* :c:data:`write_ao_one_integrals`
* :c:data:`write_mo_integrals`
* :c:data:`write_mo_integrals_erf`
* :c:data:`write_mo_one_integrals`
* :c:data:`zmq_context`
* :c:data:`zmq_lock`
@ -677,6 +709,7 @@ Index of Subroutines/Functions
* :c:func:`a_operator`
* :c:func:`ac_operator`
* :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_three_indices`
* :c:func:`add_poly`
@ -686,7 +719,13 @@ Index of Subroutines/Functions
* :c:func:`alpha_callback`
* :c:func:`alpha_callback_mask`
* :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_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_slave`
* :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_local`
* :c:func:`apply_holes`
* :c:func:`apply_mono`
* :c:func:`apply_particle`
* :c:func:`apply_particle_local`
* :c:func:`apply_particles`
@ -723,10 +761,15 @@ Index of Subroutines/Functions
* :c:func:`build_fock_tmp`
* :c:func:`check_mem`
* :c:func:`cis`
* :c:func:`cisd`
* :c:func:`clear_ao_erf_map`
* :c:func:`clear_ao_map`
* :c:func:`clear_bit_to_integer`
* :c:func:`clear_mo_erf_map`
* :c:func:`clear_mo_map`
* :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:`connect_to_taskserver`
* :c:func:`connected_to_ref`
@ -794,6 +837,7 @@ Index of Subroutines/Functions
* :c:func:`dset_order_big`
* :c:func:`dsort`
* :c:func:`dump_ao_integrals`
* :c:func:`dump_ao_integrals_erf`
* :c:func:`dump_mo_integrals`
* :c:func:`end_parallel_job`
* :c:func:`end_zmq_pair_socket`
@ -803,6 +847,10 @@ Index of Subroutines/Functions
* :c:func:`end_zmq_to_qp_run_socket`
* :c:func:`erf0`
* :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:`exccmp`
* :c:func:`exceq`
@ -810,7 +858,7 @@ Index of Subroutines/Functions
* :c:func:`extrapolate_data`
* :c:func:`f_integral`
* :c:func:`fact`
* :c:func:`fci_zmq`
* :c:func:`fci`
* :c:func:`fcidump`
* :c:func:`fill_buffer_double`
* :c:func:`fill_h_apply_buffer_no_selection`
@ -821,7 +869,7 @@ Index of Subroutines/Functions
* :c:func:`find_rotation`
* :c:func:`find_triples_and_quadruples`
* :c:func:`find_triples_and_quadruples_micro`
* :c:func:`four_idx`
* :c:func:`four_idx_transform`
* :c:func:`gammln`
* :c:func:`gammp`
* :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_n_int`
* :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_erf`
* :c:func:`get_ao_bielec_integrals_erf_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_d0`
* :c:func:`get_d1`
@ -881,10 +933,17 @@ Index of Subroutines/Functions
* :c:func:`get_m2`
* :c:func:`get_mask_phase`
* :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_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_ij`
* :c:func:`get_mo_erf_map_size`
* :c:func:`get_mo_map_size`
* :c:func:`get_mono_excitation`
* :c:func:`get_mono_excitation_from_fock`
@ -913,6 +972,10 @@ Index of Subroutines/Functions
* :c:func:`give_2p_new`
* :c:func:`give_active_part_determinant`
* :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_explicit_poly_and_gaussian`
* :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_particles_in_virt_space`
* :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_singles_and_partial_doubles_1h1p_contrib`
* :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_diexcp`
* :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_work`
* :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_x1_pol_mult`
* :c:func:`initialize_bitmask_to_restart_ones`
* :c:func:`insert_into_ao_integrals_erf_map`
* :c:func:`insert_into_ao_integrals_map`
* :c:func:`insertion_dsort`
* :c:func:`insertion_dsort_big`
@ -1048,6 +1121,7 @@ Index of Subroutines/Functions
* :c:func:`insertion_sort_big`
* :c:func:`int_gaus_pol`
* :c:func:`integrale_new`
* :c:func:`integrale_new_erf`
* :c:func:`is_a_1h`
* :c:func:`is_a_1h1p`
* :c:func:`is_a_1h2p`
@ -1073,7 +1147,9 @@ Index of Subroutines/Functions
* :c:func:`lapack_diagd`
* :c:func:`list_to_bitstring`
* :c:func:`load_ao_integrals`
* :c:func:`load_ao_integrals_erf`
* :c:func:`load_mo_integrals`
* :c:func:`load_mo_integrals_erf`
* :c:func:`logfact`
* :c:func:`lowercase`
* :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_eig`
* :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_to_ao`
* :c:func:`modify_bitmasks_for_hole`
* :c:func:`modify_bitmasks_for_hole_in_out`
* :c:func:`modify_bitmasks_for_particl`
* :c:func:`molden`
* :c:func:`mpi_print`
* :c:func:`mrcc`
* :c:func:`mrcc_dress`
* :c:func:`mrpt_dress`
* :c:func:`multiply_poly`
* :c:func:`n_pt_sup`
* :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_zmq_pair_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_for_one_generator`
* :c:func:`print_memory_usage`
* :c:func:`print_mos`
* :c:func:`print_spindet`
* :c:func:`print_summary`
* :c:func:`provide_all`
* :c:func:`provide_all_mo_integrals_erf`
* :c:func:`provide_everything`
* :c:func:`pt2`
* :c:func:`pt2_collector`
* :c:func:`pt2_decontracted`
* :c:func:`pt2_dummy`
@ -1170,7 +1253,6 @@ Index of Subroutines/Functions
* :c:func:`pt2_moller_plesset_general`
* :c:func:`pt2_qdpt`
* :c:func:`pt2_slave_inproc`
* :c:func:`pt2_stoch`
* :c:func:`pull_dress_results`
* :c:func:`pull_pt2`
* :c:func:`pull_pt2_results`
@ -1201,6 +1283,8 @@ Index of Subroutines/Functions
* :c:func:`rinteg`
* :c:func:`rintgauss`
* :c:func:`roothaan_hall_scf`
* :c:func:`routine`
* :c:func:`routine_example_psi_det`
* :c:func:`run`
* :c:func:`run_dress_slave`
* :c:func:`run_dressing`
@ -1212,11 +1296,16 @@ Index of Subroutines/Functions
* :c:func:`s2_u_0`
* :c:func:`s2_u_0_nstates`
* :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_mos`
* :c:func:`save_mos_truncated`
* :c:func:`save_natorb`
* :c:func:`save_natural_mos`
* :c:func:`save_one_body_dm`
* :c:func:`save_ortho_mos`
* :c:func:`save_ref_determinant`
* :c:func:`save_wavefunction`
@ -1238,7 +1327,6 @@ Index of Subroutines/Functions
* :c:func:`set_natural_mos`
* :c:func:`set_order`
* :c:func:`set_order_big`
* :c:func:`shifted_bk`
* :c:func:`shifted_bk_slave`
* :c:func:`slave`
* :c:func:`sort`
@ -1268,6 +1356,7 @@ Index of Subroutines/Functions
* :c:func:`u0_h_dyall_u0`
* :c:func:`u0_h_dyall_u0_no_exchange`
* :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_dot_u`
* :c:func:`u_dot_v`
@ -1288,6 +1377,7 @@ Index of Subroutines/Functions
* :c:func:`write_geometry`
* :c:func:`write_git_log`
* :c:func:`write_int`
* :c:func:`write_integrals`
* :c:func:`write_intro_gamess`
* :c:func:`write_mo_basis`
* :c:func:`write_spindeterminants`