LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-25 22:52:15 +02:00
Code Issues Releases Wiki Activity

Put do_mono/diexcitations in generate_h_apply.py

Browse Source
This commit is contained in:
Anthony Scemama 2014-06-20 15:23:04 +02:00
parent 62a5e15126
commit 0fb0b9e2ec
17 changed files with 91 additions and 198 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
scripts/generate_h_apply.py
View File

@ -27,7 +27,7 @@ filter_integrals
class H_apply(object): class H_apply(object):
def __init__(self,sub,SingleRef=False): def __init__(self,sub,SingleRef=False,do_mono_exc=True, do_double_exc=True):
s = {} s = {}
for k in keywords: for k in keywords:
s[k] = "" s[k] = ""
@ -56,6 +56,9 @@ class H_apply(object):
s["omp_do"] = "!$OMP DO SCHEDULE (static)" s["omp_do"] = "!$OMP DO SCHEDULE (static)"
s["omp_enddo"] = "!$OMP ENDDO NOWAIT" s["omp_enddo"] = "!$OMP ENDDO NOWAIT"
d = { True : '.True.', False : '.False.'}
s["do_mono_excitations"] = d[do_mono_exc]
s["do_double_excitations"] = d[do_double_exc]
s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)" s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
s["filter_integrals"] = "array_pairs = .True." s["filter_integrals"] = "array_pairs = .True."

2
src/CID/H_apply.irp.f
View File

@ -3,7 +3,7 @@
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import H_apply from generate_h_apply import H_apply
H = H_apply("cisd") H = H_apply("cisd",do_double_exc=True,do_mono_exc=False)
print H print H
END_SHELL END_SHELL

2
src/CID/README.rst
View File

@ -36,7 +36,7 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/cisd_lapack.irp.f#L1>`_ `cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CID/cid_lapack.irp.f#L1>`_
Undocumented Undocumented

19
src/CID/do_mono_double.irp.f
View File

@ -1,19 +0,0 @@
BEGIN_PROVIDER [logical, do_double_excitations]
implicit none
BEGIN_DOC
! if True then the double excitations are performed in the calculation
! always true in the CISD
END_DOC
do_double_excitations = .True.
END_PROVIDER
BEGIN_PROVIDER [logical, do_mono_excitations]
implicit none
BEGIN_DOC
! if True then the mono excitations are performed in the calculation
! always true in the CISD
END_DOC
do_mono_excitations = .False.
END_PROVIDER

2
src/CID_SC2_selected/H_apply.irp.f
View File

@ -3,7 +3,7 @@ BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import * from generate_h_apply import *
from perturbation import perturbations from perturbation import perturbations
s = H_apply("PT2",SingleRef=True) s = H_apply("PT2",SingleRef=True,do_mono_exc=False,do_double_exc=True)
s.set_perturbation("epstein_nesbet_sc2_projected") s.set_perturbation("epstein_nesbet_sc2_projected")
print s print s
END_SHELL END_SHELL

2
src/CID_SC2_selected/README.rst
View File

@ -8,7 +8,7 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/cisd_sc2_selection.irp.f#L1>`_ `cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_SC2_selected/cid_sc2_selection.irp.f#L1>`_
Undocumented Undocumented

19
src/CID_SC2_selected/do_mono_double.irp.f
View File

@ -1,19 +0,0 @@
BEGIN_PROVIDER [logical, do_double_excitations]
implicit none
BEGIN_DOC
! if True then the double excitations are performed in the calculation
! always true in the CISD
END_DOC
do_double_excitations = .True.
END_PROVIDER
BEGIN_PROVIDER [logical, do_mono_excitations]
implicit none
BEGIN_DOC
! if True then the mono excitations are performed in the calculation
! always true in the CISD
END_DOC
do_mono_excitations = .False.
END_PROVIDER

2
src/CID_selected/H_apply.irp.f
View File

@ -4,7 +4,7 @@ from generate_h_apply import *
from perturbation import perturbations from perturbation import perturbations
for perturbation in perturbations: for perturbation in perturbations:
s = H_apply("cisd_selection_"+perturbation) s = H_apply("cisd_selection_"+perturbation,do_mono_exc=False)
s.set_selection_pt2(perturbation) s.set_selection_pt2(perturbation)
print s print s
END_SHELL END_SHELL

4
src/CID_selected/README.rst
View File

@ -8,10 +8,10 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f#L13>`_ `h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f#L13>`_
Undocumented Undocumented
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/cisd_selection.irp.f#L1>`_ `cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/cid_selection.irp.f#L1>`_
Undocumented Undocumented

19
src/CID_selected/do_mono_double.irp.f
View File

@ -1,19 +0,0 @@
BEGIN_PROVIDER [logical, do_double_excitations]
implicit none
BEGIN_DOC
! if True then the double excitations are performed in the calculation
! always true in the CISD
END_DOC
do_double_excitations = .True.
END_PROVIDER
BEGIN_PROVIDER [logical, do_mono_excitations]
implicit none
BEGIN_DOC
! if True then the mono excitations are performed in the calculation
! always true in the CISD
END_DOC
do_mono_excitations = .False.
END_PROVIDER

19
src/CISD/do_mono_double.irp.f
View File

@ -1,19 +0,0 @@
BEGIN_PROVIDER [logical, do_double_excitations]
implicit none
BEGIN_DOC
! if True then the double excitations are performed in the calculation
! always true in the CISD
END_DOC
do_double_excitations = .True.
END_PROVIDER
BEGIN_PROVIDER [logical, do_mono_excitations]
implicit none
BEGIN_DOC
! if True then the mono excitations are performed in the calculation
! always true in the CISD
END_DOC
do_mono_excitations = .True.
END_PROVIDER

19
src/CISD_SC2_selected/do_mono_double.irp.f
View File

@ -1,19 +0,0 @@
BEGIN_PROVIDER [logical, do_double_excitations]
implicit none
BEGIN_DOC
! if True then the double excitations are performed in the calculation
! always true in the CISD
END_DOC
do_double_excitations = .True.
END_PROVIDER
BEGIN_PROVIDER [logical, do_mono_excitations]
implicit none
BEGIN_DOC
! if True then the mono excitations are performed in the calculation
! always true in the CISD
END_DOC
do_mono_excitations = .True.
END_PROVIDER

19
src/CISD_selected/do_mono_double.irp.f
View File

@ -1,19 +0,0 @@
BEGIN_PROVIDER [logical, do_double_excitations]
implicit none
BEGIN_DOC
! if True then the double excitations are performed in the calculation
! always true in the CISD
END_DOC
do_double_excitations = .True.
END_PROVIDER
BEGIN_PROVIDER [logical, do_mono_excitations]
implicit none
BEGIN_DOC
! if True then the mono excitations are performed in the calculation
! always true in the CISD
END_DOC
do_mono_excitations = .True.
END_PROVIDER

8
src/Dets/H_apply_template.f
View File

@ -420,13 +420,13 @@ subroutine $subroutine($params_main)
enddo enddo
enddo enddo
if(do_double_excitations)then if($do_double_excitations)then
call $subroutine_diexc(psi_generators(1,1,i_generator), & call $subroutine_diexc(psi_generators(1,1,i_generator), &
mask(1,1,d_hole1), mask(1,1,d_part1), & mask(1,1,d_hole1), mask(1,1,d_part1), &
mask(1,1,d_hole2), mask(1,1,d_part2), & mask(1,1,d_hole2), mask(1,1,d_part2), &
i_generator $params_post) i_generator $params_post)
endif endif
if(do_mono_excitations)then if($do_mono_excitations)then
call $subroutine_monoexc(psi_generators(1,1,i_generator), & call $subroutine_monoexc(psi_generators(1,1,i_generator), &
mask(1,1,s_hole ), mask(1,1,s_part ), & mask(1,1,s_hole ), mask(1,1,s_part ), &
i_generator $params_post) i_generator $params_post)
@ -475,13 +475,13 @@ subroutine $subroutine($params_main)
not(psi_generators(k,ispin,i_generator)) ) not(psi_generators(k,ispin,i_generator)) )
enddo enddo
enddo enddo
if(do_double_excitations)then if($do_double_excitations)then
call $subroutine_diexc(psi_generators(1,1,i_generator), & call $subroutine_diexc(psi_generators(1,1,i_generator), &
mask(1,1,d_hole1), mask(1,1,d_part1), & mask(1,1,d_hole1), mask(1,1,d_part1), &
mask(1,1,d_hole2), mask(1,1,d_part2), & mask(1,1,d_hole2), mask(1,1,d_part2), &
i_generator $params_post) i_generator $params_post)
endif endif
if(do_mono_excitations)then if($do_mono_excitations)then
call $subroutine_monoexc(psi_generators(1,1,i_generator), & call $subroutine_monoexc(psi_generators(1,1,i_generator), &
mask(1,1,s_hole ), mask(1,1,s_part ), & mask(1,1,s_hole ), mask(1,1,s_part ), &
i_generator $params_post) i_generator $params_post)

145
src/Dets/README.rst
View File

@ -50,24 +50,24 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/subroutine copy_H_apply_buffer_to_wf/;">`_ `copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L112>`_
Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
after calling this function. after calling this function.
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)/;">`_ `fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L198>`_
Fill the H_apply buffer with determiants for CISD Fill the H_apply buffer with determiants for CISD
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/BEGIN_PROVIDER [ logical, H_apply_buffer_allocated ]/;">`_ `h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L14>`_
Buffer of determinants/coefficients/perturbative energy for H_apply. Buffer of determinants/coefficients/perturbative energy for H_apply.
Uninitialized. Filled by H_apply subroutines. Uninitialized. Filled by H_apply subroutines.
`h_apply_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/BEGIN_PROVIDER [ double precision, H_apply_threshold ]/;">`_ `h_apply_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L44>`_
Theshold on | <Di|H|Dj> | Theshold on | <Di|H|Dj> |
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/subroutine resize_H_apply_buffer(new_size,iproc)/;">`_ `resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L62>`_
Undocumented Undocumented
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L/subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)/;">`_ `cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L1>`_
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not) CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
.br .br
dets_in : bitmasks corresponding to determinants dets_in : bitmasks corresponding to determinants
@ -83,29 +83,29 @@ Documentation
.br .br
Initial guess vectors are not necessarily orthonormal Initial guess vectors are not necessarily orthonormal
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L/subroutine repeat_excitation(key_in,key_1,key_2,i_ok,Nint)/;">`_ `repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L220>`_
Undocumented Undocumented
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L/integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)/;">`_ `connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L95>`_
Undocumented Undocumented
`det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L/logical function det_is_not_or_may_be_in_ref(key,Nint)/;">`_ `det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L191>`_
If true, det is not in ref If true, det is not in ref
If false, det may be in ref If false, det may be in ref
`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L/logical function is_in_wavefunction(key,Nint,Ndet)/;">`_ `is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_
Undocumented Undocumented
`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L/BEGIN_PROVIDER [ logical, key_pattern_not_in_ref, (-128:127,N_int,2) ]/;">`_ `key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L225>`_
Min and max values of the integers of the keys of the reference Min and max values of the integers of the keys of the reference
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)/;">`_ `davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L383>`_
True if the Davidson algorithm is converged True if the Davidson algorithm is converged
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/BEGIN_PROVIDER [ character(64), davidson_criterion ]/;">`_ `davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L373>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)/;">`_ `davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L18>`_
Davidson diagonalization. Davidson diagonalization.
.br .br
dets_in : bitmasks corresponding to determinants dets_in : bitmasks corresponding to determinants
@ -123,7 +123,7 @@ Documentation
.br .br
Initial guess vectors are not necessarily orthonormal Initial guess vectors are not necessarily orthonormal
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)/;">`_ `davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L68>`_
Davidson diagonalization with specific diagonal elements of the H matrix Davidson diagonalization with specific diagonal elements of the H matrix
.br .br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson H_jj : specific diagonal H matrix elements to diagonalize de Davidson
@ -143,114 +143,117 @@ Documentation
.br .br
Initial guess vectors are not necessarily orthonormal Initial guess vectors are not necessarily orthonormal
`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/BEGIN_PROVIDER [ integer, davidson_iter_max ]/;">`_ `davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L1>`_
Max number of Davidson iterations Max number of Davidson iterations
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/BEGIN_PROVIDER [ integer, davidson_sze_max ]/;">`_ `davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L9>`_
Max number of Davidson sizes Max number of Davidson sizes
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/&BEGIN_PROVIDER [ double precision, davidson_threshold ]/;">`_ `davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/integer*8 function det_search_key(det,Nint)/;">`_ `det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L303>`_
Return an integer*8 corresponding to a determinant index for searching Return an integer*8 corresponding to a determinant index for searching
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, N_det ]/;">`_ `n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
Number of determinants in the wave function Number of determinants in the wave function
`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, N_det_max_jacobi ]/;">`_ `n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L48>`_
Maximum number of determinants diagonalized my jacobi Maximum number of determinants diagonalized my jacobi
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, N_states ]/;">`_ `n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
Number of states to consider Number of states to consider
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (N_det) ]/;">`_ `psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L216>`_
Contribution of determinants to the state-averaged density Contribution of determinants to the state-averaged density
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted, (N_det) ]/;">`_ `psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L237>`_
Wave function sorted by determinants contribution to the norm (state-averaged) Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]/;">`_ `psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L171>`_
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
is empty is empty
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/&BEGIN_PROVIDER [ double precision, psi_coef_sorted, (N_det,N_states) ]/;">`_ `psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L236>`_
Wave function sorted by determinants contribution to the norm (state-averaged) Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (N_det,N_states) ]/;">`_ `psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L267>`_
Determinants on which we apply <i|H|psi> for perturbation. Determinants on which we apply <i|H|psi> for perturbation.
o They are sorted by determinants interpreted as integers. Useful o They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a determinant to accelerate the search of a determinant
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]/;">`_ `psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L84>`_
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
is empty is empty
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, psi_det_size ]/;">`_ `psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L66>`_
Size of the psi_det/psi_coef arrays Size of the psi_det/psi_coef arrays
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted, (N_int,2,N_det) ]/;">`_ `psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L235>`_
Wave function sorted by determinants contribution to the norm (state-averaged) Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,N_det) ]/;">`_ `psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L266>`_
Determinants on which we apply <i|H|psi> for perturbation. Determinants on which we apply <i|H|psi> for perturbation.
o They are sorted by determinants interpreted as integers. Useful o They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a determinant to accelerate the search of a determinant
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/subroutine read_dets(det,Nint,Ndet)/;">`_ `read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L127>`_
Reads the determinants from the EZFIO file Reads the determinants from the EZFIO file
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/subroutine save_wavefunction/;">`_ `save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L318>`_
Save the wave function into the EZFIO file Save the wave function into the EZFIO file
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), double_exc_bitmask, (N_int, 4, N_double_exc_bitmasks) ]/;">`_ `double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1 double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1 double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2 double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2
double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2 double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
for a given couple of hole/particle excitations i. for a given couple of hole/particle excitations i.
`n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer, N_double_exc_bitmasks ]/;">`_ `n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L31>`_
Number of double excitation bitmasks Number of double excitation bitmasks
`n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer, N_single_exc_bitmasks ]/;">`_ `n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L8>`_
Number of single excitation bitmasks Number of single excitation bitmasks
`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), single_exc_bitmask, (N_int, 2, N_single_exc_bitmasks) ]/;">`_ `single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L17>`_
single_exc_bitmask(:,1,i) is the bitmask for holes single_exc_bitmask(:,1,i) is the bitmask for holes
single_exc_bitmask(:,2,i) is the bitmask for particles single_exc_bitmask(:,2,i) is the bitmask for particles
for a given couple of hole/particle excitations i. for a given couple of hole/particle excitations i.
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/&BEGIN_PROVIDER [ double precision, CI_eigenvectors, (N_det,N_states) ]/;">`_ `ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L36>`_
Eigenvectors/values of the CI matrix Eigenvectors/values of the CI matrix
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/BEGIN_PROVIDER [ double precision, CI_electronic_energy, (N_states) ]/;">`_ `ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L35>`_
Eigenvectors/values of the CI matrix Eigenvectors/values of the CI matrix
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/BEGIN_PROVIDER [ double precision, CI_energy, (N_states) ]/;">`_ `ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L18>`_
N_states lowest eigenvalues of the CI matrix N_states lowest eigenvalues of the CI matrix
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/BEGIN_PROVIDER [ character*(64), diag_algorithm ]/;">`_ `diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L1>`_
Diagonalization algorithm (Davidson or Lapack) Diagonalization algorithm (Davidson or Lapack)
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/subroutine diagonalize_CI/;">`_ `diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L73>`_
Replace the coefficients of the CI states by the coefficients of the Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix eigenstates of the CI matrix
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L/&BEGIN_PROVIDER [ double precision, CI_SC2_eigenvectors, (N_det,N_states) ]/;">`_ `ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L27>`_
Eigenvectors/values of the CI matrix Eigenvectors/values of the CI matrix
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L/BEGIN_PROVIDER [ double precision, CI_SC2_electronic_energy, (N_states) ]/;">`_ `ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L26>`_
Eigenvectors/values of the CI matrix Eigenvectors/values of the CI matrix
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L/BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states) ]/;">`_ `ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L1>`_
N_states lowest eigenvalues of the CI matrix N_states lowest eigenvalues of the CI matrix
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L/subroutine diagonalize_CI_SC2/;">`_ `diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L46>`_
Replace the coefficients of the CI states by the coefficients of the Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix eigenstates of the CI matrix
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L/subroutine filter_connected(key1,key2,Nint,sze,idx)/;">`_ `threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L18>`_
convergence of the correlation energy of SC2 iterations
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L2>`_
Filters out the determinants that are not connected by H Filters out the determinants that are not connected by H
.br .br
returns the array idx which contains the index of the returns the array idx which contains the index of the
@ -261,7 +264,7 @@ Documentation
.br .br
idx(0) is the number of determinants that interact with key1 idx(0) is the number of determinants that interact with key1
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L/subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)/;">`_ `filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L101>`_
Filters out the determinants that are not connected by H Filters out the determinants that are not connected by H
.br .br
returns the array idx which contains the index of the returns the array idx which contains the index of the
@ -272,7 +275,7 @@ Documentation
.br .br
idx(0) is the number of determinants that interact with key1 idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L/subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)/;">`_ `filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L233>`_
returns the array idx which contains the index of the returns the array idx which contains the index of the
.br .br
determinants in the array key1 that interact determinants in the array key1 that interact
@ -281,7 +284,7 @@ Documentation
.br .br
idx(0) is the number of determinants that interact with key1 idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L/subroutine filter_connected_i_H_psi0_SC2(key1,key2,Nint,sze,idx,idx_repeat)/;">`_ `filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L332>`_
standard filter_connected_i_H_psi but returns in addition standard filter_connected_i_H_psi but returns in addition
.br .br
the array of the index of the non connected determinants to key1 the array of the index of the non connected determinants to key1
@ -292,69 +295,69 @@ Documentation
.br .br
to repeat the excitations to repeat the excitations
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/subroutine get_s2(key_i,key_j,phase,Nint)/;">`_ `get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
Returns <S^2> Returns <S^2>
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)/;">`_ `get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L46>`_
Undocumented Undocumented
`s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/BEGIN_PROVIDER [ double precision, S_z ]/;">`_ `s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L36>`_
Undocumented Undocumented
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/&BEGIN_PROVIDER [ double precision, S_z2_Sz ]/;">`_ `s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L37>`_
Undocumented Undocumented
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb)/;">`_ `a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L721>`_
Needed for diag_H_mat_elem Needed for diag_H_mat_elem
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)/;">`_ `ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L766>`_
Needed for diag_H_mat_elem Needed for diag_H_mat_elem
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)/;">`_ `decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L76>`_
Decodes the exc arrays returned by get_excitation. Decodes the exc arrays returned by get_excitation.
h1,h2 : Holes h1,h2 : Holes
p1,p2 : Particles p1,p2 : Particles
s1,s2 : Spins (1:alpha, 2:beta) s1,s2 : Spins (1:alpha, 2:beta)
degree : Degree of excitation degree : Degree of excitation
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]/;">`_ `det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L898>`_
.br .br
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/double precision function diag_H_mat_elem(det_in,Nint)/;">`_ `diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L659>`_
Computes <i|H|i> Computes <i|H|i>
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_double_excitation(det1,det2,exc,phase,Nint)/;">`_ `get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L141>`_
Returns the two excitation operators between two doubly excited determinants and the phase Returns the two excitation operators between two doubly excited determinants and the phase
`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_excitation(det1,det2,exc,degree,phase,Nint)/;">`_ `get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L30>`_
Returns the excitation operators between two determinants and the phase Returns the excitation operators between two determinants and the phase
`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_excitation_degree(key1,key2,degree,Nint)/;">`_ `get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1>`_
Returns the excitation degree between two determinants Returns the excitation degree between two determinants
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)/;">`_ `get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L575>`_
Applies get_excitation_degree to an array of determinants Applies get_excitation_degree to an array of determinants
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_mono_excitation(det1,det2,exc,phase,Nint)/;">`_ `get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L274>`_
Returns the excitation operator between two singly excited determinants and the phase Returns the excitation operator between two singly excited determinants and the phase
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_occ_from_key(key,occ,Nint)/;">`_ `get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L814>`_
Returns a list of occupation numbers from a bitstring Returns a list of occupation numbers from a bitstring
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)/;">`_ `h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L830>`_
Computes v_0 = H|u_0> Computes v_0 = H|u_0>
.br .br
n : number of determinants n : number of determinants
.br .br
H_jj : array of <j|H|j> H_jj : array of <j|H|j>
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine i_H_j(key_i,key_j,Nint,hij)/;">`_ `i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L355>`_
Returns <i|H|j> where i and j are determinants Returns <i|H|j> where i and j are determinants
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)/;">`_ `i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L491>`_
<key|H|psi> for the various Nstates <key|H|psi> for the various Nstates
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_repeat)/;">`_ `i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L527>`_
<key|H|psi> for the various Nstate <key|H|psi> for the various Nstate
.br .br
returns in addition returns in addition
@ -367,10 +370,10 @@ Documentation
.br .br
to repeat the excitations to repeat the excitations
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/BEGIN_PROVIDER [ integer, N_con_int ]/;">`_ `n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L890>`_
Number of integers to represent the connections between determinants Number of integers to represent the connections between determinants
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L/BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]/;">`_ `h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L1>`_
H matrix on the basis of the slater deter;inants defined by psi_det H matrix on the basis of the slater deter;inants defined by psi_det

2
src/MonoInts/NEEDED_MODULES
View File

@ -1 +1 @@
AOs Ezfio_files MOs Nuclei Output Utils AOs Electrons Ezfio_files MOs Nuclei Output Utils

1
src/MonoInts/README.rst
View File

@ -5,6 +5,7 @@ Needed Modules
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_ * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_ * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_ * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_