mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-26 06:14:43 +01:00
Merge branch 'master' of https://github.com/scemama/quantum_package into alpha_factory
This commit is contained in:
Yann Garniron
commit
55a3af4190
2
configure
vendored
2
configure
vendored
@ -497,7 +497,7 @@ def create_ninja_and_rc(l_installed):
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|||||||
'export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
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'export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)',
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||||||
'export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)',
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'export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)',
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||||||
'',
|
'',
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||||||
'if [[ $SHELL == "bash" ]] ; then',
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'if [[ $SHELL == "/bin/bash" ]] ; then',
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' source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
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' source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
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'fi',
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'fi',
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'',
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'',
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@ -119,21 +119,31 @@ end = struct
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;;
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;;
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|
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let read_state_average_weight () =
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let read_state_average_weight () =
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if not (Ezfio.has_determinants_state_average_weight ()) then
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begin
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let n_states =
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let n_states =
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read_n_states ()
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read_n_states ()
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|> States_number.to_int
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|> States_number.to_int
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in
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in
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|
if not (Ezfio.has_determinants_state_average_weight ()) then
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begin
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let data =
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let data =
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Array.init n_states (fun _ -> 1./.(float_of_int n_states))
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Array.init n_states (fun _ -> 1./.(float_of_int n_states))
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|> Array.map ~f:Positive_float.of_float
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|> Array.map ~f:Positive_float.of_float
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in
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in
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write_state_average_weight data;
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write_state_average_weight data
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end;
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end;
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let result =
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Ezfio.get_determinants_state_average_weight ()
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Ezfio.get_determinants_state_average_weight ()
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|> Ezfio.flattened_ezfio
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|> Ezfio.flattened_ezfio
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|> Array.map ~f:Positive_float.of_float
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|> Array.map ~f:Positive_float.of_float
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in
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if Array.length result = n_states then
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result
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else
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let data =
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Array.init n_states (fun _ -> 1./.(float_of_int n_states))
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|> Array.map ~f:Positive_float.of_float
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in
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(write_state_average_weight data; data)
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;;
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;;
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let read_expected_s2 () =
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let read_expected_s2 () =
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@ -1 +1 @@
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Generators_restart Perturbation Properties Selectors_no_sorted Utils Davidson
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Generators_restart Perturbation Properties Selectors_no_sorted Utils DavidsonUndressed
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@ -1,2 +1,2 @@
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Generators_CAS Perturbation Selectors_CASSD ZMQ Davidson
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Generators_CAS Perturbation Selectors_CASSD ZMQ DavidsonUndressed
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|
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@ -1 +1 @@
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Selectors_full SingleRefMethod Davidson
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Selectors_full SingleRefMethod DavidsonUndressed
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@ -1 +1 @@
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Perturbation CID Davidson
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Perturbation CID DavidsonUndressed
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@ -1 +1 @@
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Selectors_full SingleRefMethod Davidson
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Selectors_full SingleRefMethod DavidsonUndressed
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||||||
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|||||||
@ -1 +1 @@
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|||||||
Selectors_full SingleRefMethod Davidson
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Selectors_full SingleRefMethod DavidsonUndressed
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|||||||
@ -1 +1 @@
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|||||||
Determinants Davidson
|
Determinants DavidsonUndressed
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@ -1 +1 @@
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Davidson_Utils
|
Davidson
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|||||||
@ -1 +1 @@
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|||||||
Perturbation Selectors_full Generators_full Davidson
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Perturbation Selectors_full Generators_full DavidsonUndressed
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@ -1 +1 @@
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|||||||
Perturbation Selectors_full Generators_full ZMQ FourIdx MPI Davidson
|
Perturbation Selectors_full Generators_full ZMQ FourIdx MPI DavidsonUndressed
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@ -1 +1 @@
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MRPT_Utils Selectors_full Generators_full
|
MRPT_Utils Selectors_full Generators_full DavidsonUndressed
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|||||||
@ -1 +1 @@
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|||||||
Determinants Davidson
|
Determinants DavidsonUndressed
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||||||
|
|||||||
@ -1 +1 @@
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|||||||
Determinants Davidson Full_CI_ZMQ
|
Determinants DavidsonUndressed Full_CI_ZMQ
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@ -1 +0,0 @@
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|
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@ -74,117 +74,117 @@ BEGIN_PROVIDER [ double precision, mrcc_norm_acc, (0:N_det_non_ref, N_states) ]
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END_PROVIDER
|
END_PROVIDER
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|
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|
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BEGIN_PROVIDER [ double precision, delta_ij_mrcc_sto,(N_states,N_det_non_ref) ]
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! BEGIN_PROVIDER [ double precision, delta_ij_mrcc_sto,(N_states,N_det_non_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_sto, (N_states,N_det_non_ref) ]
|
!&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_sto, (N_states,N_det_non_ref) ]
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use bitmasks
|
! use bitmasks
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implicit none
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! implicit none
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integer :: gen, h, p, n, t, i, j, h1, h2, p1, p2, s1, s2, iproc
|
! integer :: gen, h, p, n, t, i, j, h1, h2, p1, p2, s1, s2, iproc
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integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
|
! integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
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integer(bit_kind),allocatable :: buf(:,:,:)
|
! integer(bit_kind),allocatable :: buf(:,:,:)
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logical :: ok
|
! logical :: ok
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logical, external :: detEq
|
! logical, external :: detEq
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integer, external :: omp_get_thread_num
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! integer, external :: omp_get_thread_num
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double precision :: coefs(N_det_non_ref), myCoef
|
! double precision :: coefs(N_det_non_ref), myCoef
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integer :: n_in_teeth
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! integer :: n_in_teeth
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double precision :: contrib(N_states), curn, in_teeth_step, curlim, curnorm
|
! double precision :: contrib(N_states), curn, in_teeth_step, curlim, curnorm
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|
!
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contrib = 0d0
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! contrib = 0d0
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read(*,*) n_in_teeth
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! read(*,*) n_in_teeth
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!n_in_teeth = 2
|
! !n_in_teeth = 2
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in_teeth_step = 1d0 / dfloat(n_in_teeth)
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! in_teeth_step = 1d0 / dfloat(n_in_teeth)
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!double precision :: delta_ij_mrcc_tmp,(N_states,N_det_non_ref)
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! !double precision :: delta_ij_mrcc_tmp,(N_states,N_det_non_ref)
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!double precision :: delta_ij_s2_mrcc_tmp(N_states,N_det_non_ref)
|
! !double precision :: delta_ij_s2_mrcc_tmp(N_states,N_det_non_ref)
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|
!
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coefs = 0d0
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! coefs = 0d0
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coefs(:mrcc_teeth(1,1)-1) = 1d0
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! coefs(:mrcc_teeth(1,1)-1) = 1d0
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|
!
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do i=1,N_mrcc_teeth
|
! do i=1,N_mrcc_teeth
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print *, "TEETH SIZE", i, mrcc_teeth(i+1,1)-mrcc_teeth(i,1)
|
! print *, "TEETH SIZE", i, mrcc_teeth(i+1,1)-mrcc_teeth(i,1)
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||||||
if(mrcc_teeth(i+1,1) - mrcc_teeth(i,1) <= n_in_teeth) then
|
! if(mrcc_teeth(i+1,1) - mrcc_teeth(i,1) <= n_in_teeth) then
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coefs(mrcc_teeth(i,1):mrcc_teeth(i+1,1)-1) = 1d0
|
! coefs(mrcc_teeth(i,1):mrcc_teeth(i+1,1)-1) = 1d0
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else if(.false.) then
|
! else if(.false.) then
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curnorm = 0d0
|
! curnorm = 0d0
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curn = 0.5d0
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! curn = 0.5d0
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||||||
curlim = curn / dfloat(n_in_teeth)
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! curlim = curn / dfloat(n_in_teeth)
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do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
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! do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
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if(mrcc_norm_acc(j,1) >= curlim) then
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! if(mrcc_norm_acc(j,1) >= curlim) then
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coefs(j) = 1d0
|
! coefs(j) = 1d0
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curnorm += mrcc_norm(j,1)
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! curnorm += mrcc_norm(j,1)
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do while(mrcc_norm_acc(j,1) > curlim)
|
! do while(mrcc_norm_acc(j,1) > curlim)
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curn += 1d0
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! curn += 1d0
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curlim = curn / dfloat(n_in_teeth)
|
! curlim = curn / dfloat(n_in_teeth)
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end do
|
! end do
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end if
|
! end if
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end do
|
! end do
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do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
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! do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
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coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth
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! coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth
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end do
|
! end do
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else if(.true.) then
|
! else if(.true.) then
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coefs(mrcc_teeth(i,1):mrcc_teeth(i,1)+n_in_teeth-1) = 1d0 / mrcc_norm_acc(mrcc_teeth(i,1)+n_in_teeth-1, 1)
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! coefs(mrcc_teeth(i,1):mrcc_teeth(i,1)+n_in_teeth-1) = 1d0 / mrcc_norm_acc(mrcc_teeth(i,1)+n_in_teeth-1, 1)
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else
|
! else
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curnorm = 0d0
|
! curnorm = 0d0
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n = mrcc_teeth(i+1,1) - mrcc_teeth(i,1)
|
! n = mrcc_teeth(i+1,1) - mrcc_teeth(i,1)
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do j=1,n_in_teeth
|
! do j=1,n_in_teeth
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t = int((dfloat(j)-0.5d0) * dfloat(n) / dfloat(n_in_teeth)) + 1 + mrcc_teeth(i,1) - 1
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! t = int((dfloat(j)-0.5d0) * dfloat(n) / dfloat(n_in_teeth)) + 1 + mrcc_teeth(i,1) - 1
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curnorm += mrcc_norm(t,1)
|
! curnorm += mrcc_norm(t,1)
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coefs(t) = 1d0
|
! coefs(t) = 1d0
|
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end do
|
! end do
|
||||||
do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
|
! do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
|
||||||
coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth
|
! coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth
|
||||||
end do
|
! end do
|
||||||
end if
|
! end if
|
||||||
!coefs(mrcc_teeth(i,1)) =
|
! !coefs(mrcc_teeth(i,1)) =
|
||||||
end do
|
! end do
|
||||||
|
!
|
||||||
!coefs = coefs * dfloat(N_det_generators)
|
! !coefs = coefs * dfloat(N_det_generators)
|
||||||
|
!
|
||||||
|
!
|
||||||
delta_ij_mrcc_sto = 0d0
|
! delta_ij_mrcc_sto = 0d0
|
||||||
delta_ij_s2_mrcc_sto = 0d0
|
! delta_ij_s2_mrcc_sto = 0d0
|
||||||
PROVIDE dij
|
! PROVIDE dij
|
||||||
provide hh_shortcut psi_det_size! lambda_mrcc
|
! provide hh_shortcut psi_det_size! lambda_mrcc
|
||||||
!$OMP PARALLEL DO default(none) schedule(dynamic) &
|
! !$OMP PARALLEL DO default(none) schedule(dynamic) &
|
||||||
!$OMP shared(psi_ref, psi_non_ref, hh_exists, pp_exists, N_int, hh_shortcut) &
|
! !$OMP shared(psi_ref, psi_non_ref, hh_exists, pp_exists, N_int, hh_shortcut) &
|
||||||
!$OMP shared(N_det_generators, coefs,N_det_non_ref, delta_ij_mrcc_sto) &
|
! !$OMP shared(N_det_generators, coefs,N_det_non_ref, delta_ij_mrcc_sto) &
|
||||||
!$OMP shared(contrib,psi_det_generators, delta_ij_s2_mrcc_sto) &
|
! !$OMP shared(contrib,psi_det_generators, delta_ij_s2_mrcc_sto) &
|
||||||
!$OMP private(i,j,curnorm,myCoef, h, n, mask, omask, buf, ok, iproc)
|
! !$OMP private(i,j,curnorm,myCoef, h, n, mask, omask, buf, ok, iproc)
|
||||||
do gen= 1,N_det_generators
|
! do gen= 1,N_det_generators
|
||||||
if(coefs(gen) == 0d0) cycle
|
! if(coefs(gen) == 0d0) cycle
|
||||||
myCoef = coefs(gen)
|
! myCoef = coefs(gen)
|
||||||
allocate(buf(N_int, 2, N_det_non_ref))
|
! allocate(buf(N_int, 2, N_det_non_ref))
|
||||||
iproc = omp_get_thread_num() + 1
|
! iproc = omp_get_thread_num() + 1
|
||||||
if(mod(gen, 1000) == 0) print *, "mrcc_sto ", gen, "/", N_det_generators
|
! if(mod(gen, 1000) == 0) print *, "mrcc_sto ", gen, "/", N_det_generators
|
||||||
|
!
|
||||||
do h=1, hh_shortcut(0)
|
! do h=1, hh_shortcut(0)
|
||||||
call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
|
! call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
|
||||||
if(.not. ok) cycle
|
! if(.not. ok) cycle
|
||||||
omask = 0_bit_kind
|
! omask = 0_bit_kind
|
||||||
if(hh_exists(1, h) /= 0) omask = mask
|
! if(hh_exists(1, h) /= 0) omask = mask
|
||||||
n = 1
|
! n = 1
|
||||||
do p=hh_shortcut(h), hh_shortcut(h+1)-1
|
! do p=hh_shortcut(h), hh_shortcut(h+1)-1
|
||||||
call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
|
! call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
|
||||||
if(ok) n = n + 1
|
! if(ok) n = n + 1
|
||||||
if(n > N_det_non_ref) stop "Buffer too small in MRCC..."
|
! if(n > N_det_non_ref) stop "Buffer too small in MRCC..."
|
||||||
end do
|
! end do
|
||||||
n = n - 1
|
! n = n - 1
|
||||||
if(n /= 0) then
|
! if(n /= 0) then
|
||||||
call mrcc_part_dress(delta_ij_mrcc_sto, delta_ij_s2_mrcc_sto, &
|
! call mrcc_part_dress(delta_ij_mrcc_sto, delta_ij_s2_mrcc_sto, &
|
||||||
gen,n,buf,N_int,omask,myCoef,contrib)
|
! gen,n,buf,N_int,omask,myCoef,contrib)
|
||||||
endif
|
! endif
|
||||||
end do
|
! end do
|
||||||
deallocate(buf)
|
! deallocate(buf)
|
||||||
end do
|
! end do
|
||||||
!$OMP END PARALLEL DO
|
! !$OMP END PARALLEL DO
|
||||||
|
!
|
||||||
|
!
|
||||||
|
!
|
||||||
curnorm = 0d0
|
! curnorm = 0d0
|
||||||
do j=1,N_det_non_ref
|
! do j=1,N_det_non_ref
|
||||||
curnorm += delta_ij_mrcc_sto(1,j)*delta_ij_mrcc_sto(1,j)
|
! curnorm += delta_ij_mrcc_sto(1,j)*delta_ij_mrcc_sto(1,j)
|
||||||
end do
|
! end do
|
||||||
print *, "NORM DELTA ", dsqrt(curnorm)
|
! print *, "NORM DELTA ", dsqrt(curnorm)
|
||||||
|
!
|
||||||
END_PROVIDER
|
!END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -206,19 +206,15 @@ END_PROVIDER
|
|||||||
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2),inac, virt
|
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2),inac, virt
|
||||||
integer, external :: get_index_in_psi_det_sorted_bit, searchDet,detCmp
|
integer, external :: get_index_in_psi_det_sorted_bit, searchDet,detCmp
|
||||||
logical, external :: is_in_wavefunction
|
logical, external :: is_in_wavefunction
|
||||||
double precision :: c0(N_states)
|
|
||||||
|
|
||||||
provide dij
|
provide dij
|
||||||
|
|
||||||
delta_ij_cancel = 0d0
|
delta_ij_cancel = 0d0
|
||||||
|
|
||||||
do i_state = 1, N_states
|
|
||||||
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
do i=1,N_det_ref
|
do i=1,N_det_ref
|
||||||
!$OMP PARALLEL DO default(shared) private(kk, k, blok, exc_Ik,det_tmp2,ok,deg,phase_Ik, l,ll) &
|
!$OMP PARALLEL DO default(shared) private(kk, k, blok, exc_Ik,det_tmp2,ok,deg,phase_Ik, l,ll) &
|
||||||
!$OMP private(contrib, contrib_s2, i_state, c0)
|
!$OMP private(contrib, contrib_s2, i_state)
|
||||||
do kk = 1, nlink(i)
|
do kk = 1, nlink(i)
|
||||||
k = det_cepa0_idx(linked(kk, i))
|
k = det_cepa0_idx(linked(kk, i))
|
||||||
blok = blokMwen(kk, i)
|
blok = blokMwen(kk, i)
|
||||||
@ -239,9 +235,9 @@ END_PROVIDER
|
|||||||
contrib = (dij(j, l, i_state) - dij(i, k, i_state)) * delta_cas(i,j,i_state)! * Hla *phase_ia * phase_ik
|
contrib = (dij(j, l, i_state) - dij(i, k, i_state)) * delta_cas(i,j,i_state)! * Hla *phase_ia * phase_ik
|
||||||
contrib_s2 = dij(j, l, i_state) - dij(i, k, i_state)! * Sla*phase_ia * phase_ik
|
contrib_s2 = dij(j, l, i_state) - dij(i, k, i_state)! * Sla*phase_ia * phase_ik
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
delta_ij_cancel(i_state,l) += contrib * psi_ref_coef(i,i_state) * c0(i_state)
|
delta_ij_cancel(i_state,l) += contrib * psi_ref_coef(i,i_state)
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
delta_ij_s2_cancel(i_state,l) += contrib_s2* psi_ref_coef(i,i_state) * c0(i_state)
|
delta_ij_s2_cancel(i_state,l) += contrib_s2* psi_ref_coef(i,i_state)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
@ -292,7 +288,7 @@ END_PROVIDER
|
|||||||
n = n - 1
|
n = n - 1
|
||||||
|
|
||||||
if(n /= 0) then
|
if(n /= 0) then
|
||||||
call mrcc_part_dress(delta_ij_mrcc, delta_ij_s2_mrcc, gen,n,buf,N_int,omask,1d0,contrib)
|
call mrcc_part_dress(delta_ij_mrcc, delta_ij_s2_mrcc, gen,n,buf,N_int,omask,contrib)
|
||||||
endif
|
endif
|
||||||
|
|
||||||
end do
|
end do
|
||||||
@ -308,270 +304,7 @@ END_PROVIDER
|
|||||||
! end subroutine
|
! end subroutine
|
||||||
|
|
||||||
|
|
||||||
subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_buffer,Nint,key_mask,coef,contrib)
|
subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_buffer,Nint,key_mask,contrib)
|
||||||
use bitmasks
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
integer, intent(in) :: i_generator,n_selected, Nint
|
|
||||||
double precision, intent(inout) :: delta_ij_(N_states,N_det_non_ref)
|
|
||||||
double precision, intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref)
|
|
||||||
|
|
||||||
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
|
||||||
integer :: i,j,k,l,m
|
|
||||||
integer,allocatable :: idx_alpha(:), degree_alpha(:)
|
|
||||||
logical :: good, fullMatch
|
|
||||||
|
|
||||||
integer(bit_kind),allocatable :: tq(:,:,:)
|
|
||||||
integer :: N_tq, c_ref ,degree1, degree2, degree
|
|
||||||
|
|
||||||
double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka
|
|
||||||
double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:)
|
|
||||||
double precision :: haj, phase, phase2
|
|
||||||
double precision :: f(N_states), ci_inv(N_states)
|
|
||||||
integer :: exc(0:2,2,2)
|
|
||||||
integer :: h1,h2,p1,p2,s1,s2
|
|
||||||
integer(bit_kind) :: tmp_det(Nint,2)
|
|
||||||
integer :: iint, ipos
|
|
||||||
integer :: i_state, k_sd, l_sd, i_I, i_alpha
|
|
||||||
|
|
||||||
integer(bit_kind),allocatable :: miniList(:,:,:)
|
|
||||||
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
|
|
||||||
integer,allocatable :: idx_miniList(:)
|
|
||||||
integer :: N_miniList, ni, leng
|
|
||||||
double precision, allocatable :: hij_cache(:), sij_cache(:)
|
|
||||||
|
|
||||||
integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:)
|
|
||||||
integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
|
|
||||||
integer :: mobiles(2), smallerlist
|
|
||||||
logical, external :: detEq, is_generable
|
|
||||||
!double precision, external :: get_dij, get_dij_index
|
|
||||||
double precision :: Delta_E_inv(N_states)
|
|
||||||
double precision, intent(in) :: coef
|
|
||||||
double precision, intent(inout) :: contrib(N_states)
|
|
||||||
double precision :: sdress, hdress
|
|
||||||
|
|
||||||
if (perturbative_triples) then
|
|
||||||
PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
|
|
||||||
endif
|
|
||||||
|
|
||||||
|
|
||||||
leng = max(N_det_generators, N_det_non_ref)
|
|
||||||
allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref), sij_cache(N_det_non_ref))
|
|
||||||
allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
|
|
||||||
call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
|
|
||||||
|
|
||||||
allocate(ptr_microlist(0:mo_tot_num*2+1), &
|
|
||||||
N_microlist(0:mo_tot_num*2) )
|
|
||||||
allocate( microlist(Nint,2,N_minilist*4), &
|
|
||||||
idx_microlist(N_minilist*4))
|
|
||||||
|
|
||||||
if(key_mask(1,1) /= 0) then
|
|
||||||
call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
|
|
||||||
call filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
|
|
||||||
else
|
|
||||||
call filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
|
|
||||||
end if
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
deallocate(microlist, idx_microlist)
|
|
||||||
|
|
||||||
double precision :: c0(N_states)
|
|
||||||
do i_state=1,N_states
|
|
||||||
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
allocate (dIa_hla(N_states,N_det_non_ref), dIa_sla(N_states,N_det_non_ref))
|
|
||||||
|
|
||||||
! |I>
|
|
||||||
|
|
||||||
! |alpha>
|
|
||||||
|
|
||||||
if(N_tq > 0) then
|
|
||||||
call create_minilist(key_mask, psi_non_ref, miniList, idx_minilist, N_det_non_ref, N_minilist, Nint)
|
|
||||||
if(N_minilist == 0) return
|
|
||||||
|
|
||||||
|
|
||||||
if(sum(abs(key_mask(1:N_int,1))) /= 0) then
|
|
||||||
allocate(microlist_zero(Nint,2,N_minilist), idx_microlist_zero(N_minilist))
|
|
||||||
|
|
||||||
allocate( microlist(Nint,2,N_minilist*4), &
|
|
||||||
idx_microlist(N_minilist*4))
|
|
||||||
call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
|
|
||||||
|
|
||||||
|
|
||||||
do i=0,mo_tot_num*2
|
|
||||||
do k=ptr_microlist(i),ptr_microlist(i+1)-1
|
|
||||||
idx_microlist(k) = idx_minilist(idx_microlist(k))
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
|
|
||||||
do l=1,N_microlist(0)
|
|
||||||
do k=1,Nint
|
|
||||||
microlist_zero(k,1,l) = microlist(k,1,l)
|
|
||||||
microlist_zero(k,2,l) = microlist(k,2,l)
|
|
||||||
enddo
|
|
||||||
idx_microlist_zero(l) = idx_microlist(l)
|
|
||||||
enddo
|
|
||||||
end if
|
|
||||||
end if
|
|
||||||
|
|
||||||
|
|
||||||
do i_alpha=1,N_tq
|
|
||||||
if(key_mask(1,1) /= 0) then
|
|
||||||
call getMobiles(tq(1,1,i_alpha), key_mask, mobiles, Nint)
|
|
||||||
|
|
||||||
if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
|
|
||||||
smallerlist = mobiles(1)
|
|
||||||
else
|
|
||||||
smallerlist = mobiles(2)
|
|
||||||
end if
|
|
||||||
|
|
||||||
|
|
||||||
do l=0,N_microlist(smallerlist)-1
|
|
||||||
microlist_zero(:,:,ptr_microlist(1) + l) = microlist(:,:,ptr_microlist(smallerlist) + l)
|
|
||||||
idx_microlist_zero(ptr_microlist(1) + l) = idx_microlist(ptr_microlist(smallerlist) + l)
|
|
||||||
end do
|
|
||||||
|
|
||||||
call get_excitation_degree_vector(microlist_zero,tq(1,1,i_alpha),degree_alpha,Nint,N_microlist(smallerlist)+N_microlist(0),idx_alpha)
|
|
||||||
do j=1,idx_alpha(0)
|
|
||||||
idx_alpha(j) = idx_microlist_zero(idx_alpha(j))
|
|
||||||
end do
|
|
||||||
|
|
||||||
else
|
|
||||||
call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
|
|
||||||
do j=1,idx_alpha(0)
|
|
||||||
idx_alpha(j) = idx_miniList(idx_alpha(j))
|
|
||||||
end do
|
|
||||||
end if
|
|
||||||
|
|
||||||
do l_sd=1,idx_alpha(0)
|
|
||||||
k_sd = idx_alpha(l_sd)
|
|
||||||
call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd))
|
|
||||||
call get_s2(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,sij_cache(k_sd))
|
|
||||||
!if(sij_cache(k_sd) /= 0D0) PRINT *, "SIJ ", sij_cache(k_sd)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
! |I>
|
|
||||||
do i_I=1,N_det_ref
|
|
||||||
! Find triples and quadruple grand parents
|
|
||||||
call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree1,Nint)
|
|
||||||
if (degree1 > 4) then
|
|
||||||
cycle
|
|
||||||
endif
|
|
||||||
|
|
||||||
do i_state=1,N_states
|
|
||||||
dIa(i_state) = 0.d0
|
|
||||||
enddo
|
|
||||||
|
|
||||||
! <I| <> |alpha>
|
|
||||||
do k_sd=1,idx_alpha(0)
|
|
||||||
|
|
||||||
call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
|
|
||||||
if (degree > 2) then
|
|
||||||
cycle
|
|
||||||
endif
|
|
||||||
|
|
||||||
! <I| /k\ |alpha>
|
|
||||||
|
|
||||||
! |l> = Exc(k -> alpha) |I>
|
|
||||||
call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree2,phase,Nint)
|
|
||||||
call decode_exc(exc,degree2,h1,p1,h2,p2,s1,s2)
|
|
||||||
do k=1,N_int
|
|
||||||
tmp_det(k,1) = psi_ref(k,1,i_I)
|
|
||||||
tmp_det(k,2) = psi_ref(k,2,i_I)
|
|
||||||
enddo
|
|
||||||
logical :: ok
|
|
||||||
call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint)
|
|
||||||
|
|
||||||
do i_state=1,N_states
|
|
||||||
dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
! <I| \l/ |alpha>
|
|
||||||
do i_state=1,N_states
|
|
||||||
dka(i_state) = 0.d0
|
|
||||||
enddo
|
|
||||||
|
|
||||||
if (ok) then
|
|
||||||
do l_sd=k_sd+1,idx_alpha(0)
|
|
||||||
call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
|
|
||||||
if (degree == 0) then
|
|
||||||
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
|
|
||||||
do i_state=1,N_states
|
|
||||||
dka(i_state) = dij(i_I, idx_alpha(l_sd), i_state) * phase * phase2
|
|
||||||
enddo
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
|
|
||||||
else if (perturbative_triples) then
|
|
||||||
! Linked
|
|
||||||
|
|
||||||
hka = hij_cache(idx_alpha(k_sd))
|
|
||||||
if (dabs(hka) > 1.d-12) then
|
|
||||||
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),tq(1,1,i_alpha),Delta_E_inv)
|
|
||||||
|
|
||||||
do i_state=1,N_states
|
|
||||||
ASSERT (Delta_E_inv(i_state) < 0.d0)
|
|
||||||
dka(i_state) = hka / Delta_E_inv(i_state)
|
|
||||||
enddo
|
|
||||||
endif
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
if (perturbative_triples.and. (degree2 == 1) ) then
|
|
||||||
call i_h_j(psi_ref(1,1,i_I),tmp_det,Nint,hka)
|
|
||||||
hka = hij_cache(idx_alpha(k_sd)) - hka
|
|
||||||
if (dabs(hka) > 1.d-12) then
|
|
||||||
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),tq(1,1,i_alpha),Delta_E_inv)
|
|
||||||
do i_state=1,N_states
|
|
||||||
ASSERT (Delta_E_inv(i_state) < 0.d0)
|
|
||||||
dka(i_state) = hka / Delta_E_inv(i_state)
|
|
||||||
enddo
|
|
||||||
endif
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
do i_state=1,N_states
|
|
||||||
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
do i_state=1,N_states
|
|
||||||
ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state)
|
|
||||||
enddo
|
|
||||||
do l_sd=1,idx_alpha(0)
|
|
||||||
k_sd = idx_alpha(l_sd)
|
|
||||||
hla = hij_cache(k_sd)
|
|
||||||
sla = sij_cache(k_sd)
|
|
||||||
do i_state=1,N_states
|
|
||||||
dIa_hla(i_state,k_sd) = dIa(i_state) * hla * coef
|
|
||||||
dIa_sla(i_state,k_sd) = dIa(i_state) * sla * coef
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
do i_state=1,N_states
|
|
||||||
do l_sd=1,idx_alpha(0)
|
|
||||||
k_sd = idx_alpha(l_sd)
|
|
||||||
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
|
||||||
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
|
||||||
!$OMP ATOMIC
|
|
||||||
contrib(i_state) += hdress * psi_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state)
|
|
||||||
!$OMP ATOMIC
|
|
||||||
delta_ij_(i_state,k_sd) += hdress
|
|
||||||
!$OMP ATOMIC
|
|
||||||
delta_ij_s2_(i_state,k_sd) += sdress
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
deallocate (dIa_hla,dIa_sla,hij_cache,sij_cache)
|
|
||||||
deallocate(miniList, idx_miniList)
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine mrcc_part_dress_1c(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_buffer,Nint,key_mask,contrib)
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
@ -673,11 +406,6 @@ subroutine mrcc_part_dress_1c(delta_ij_, delta_ij_s2_, i_generator,n_selected,de
|
|||||||
end if
|
end if
|
||||||
end if
|
end if
|
||||||
|
|
||||||
double precision :: c0(N_states)
|
|
||||||
do i_state=1,N_states
|
|
||||||
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
|
|
||||||
do i_alpha=1,N_tq
|
do i_alpha=1,N_tq
|
||||||
if(key_mask(1,1) /= 0) then
|
if(key_mask(1,1) /= 0) then
|
||||||
@ -815,10 +543,10 @@ subroutine mrcc_part_dress_1c(delta_ij_, delta_ij_s2_, i_generator,n_selected,de
|
|||||||
do i_state=1,N_states
|
do i_state=1,N_states
|
||||||
do l_sd=1,idx_alpha(0)
|
do l_sd=1,idx_alpha(0)
|
||||||
k_sd = idx_alpha(l_sd)
|
k_sd = idx_alpha(l_sd)
|
||||||
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state)
|
||||||
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state)
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
contrib(i_state) += hdress * psi_ref_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state)
|
contrib(i_state) += hdress * psi_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state)
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
delta_ij_(i_state,k_sd) += hdress
|
delta_ij_(i_state,k_sd) += hdress
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
@ -832,13 +560,13 @@ subroutine mrcc_part_dress_1c(delta_ij_, delta_ij_s2_, i_generator,n_selected,de
|
|||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, mrcc_previous_E, (N_states) ]
|
BEGIN_PROVIDER [ double precision, mrcc_previous_E, (N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
!energy difference between last two mrcc iterations
|
!energy difference between last two mrcc iterations
|
||||||
END_DOC
|
END_DOC
|
||||||
mrcc_previous_E(:) = ref_bitmask_energy
|
mrcc_previous_E(:) = ref_bitmask_energy
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_ij_mrcc_zmq, (N_states,N_det_non_ref) ]
|
BEGIN_PROVIDER [ double precision, delta_ij_mrcc_zmq, (N_states,N_det_non_ref) ]
|
||||||
@ -880,13 +608,13 @@ END_PROVIDER
|
|||||||
implicit none
|
implicit none
|
||||||
integer :: i, j, i_state
|
integer :: i, j, i_state
|
||||||
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc, 4=stoch
|
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc, 4=stoch
|
||||||
if(mrmode == 4) then
|
! if(mrmode == 4) then
|
||||||
do j = 1, N_det_non_ref
|
! do j = 1, N_det_non_ref
|
||||||
do i_state = 1, N_states
|
! do i_state = 1, N_states
|
||||||
delta_ij(i_state,j) = delta_ij_mrcc_sto(i_state,j)
|
! delta_ij(i_state,j) = delta_ij_mrcc_sto(i_state,j)
|
||||||
delta_ij_s2(i_state,j) = delta_ij_s2_mrcc_sto(i_state,j)
|
! delta_ij_s2(i_state,j) = delta_ij_s2_mrcc_sto(i_state,j)
|
||||||
enddo
|
! enddo
|
||||||
end do
|
! end do
|
||||||
! else if(mrmode == 10) then
|
! else if(mrmode == 10) then
|
||||||
! do j = 1, N_det_non_ref
|
! do j = 1, N_det_non_ref
|
||||||
! do i_state = 1, N_states
|
! do i_state = 1, N_states
|
||||||
@ -894,7 +622,7 @@ END_PROVIDER
|
|||||||
! delta_ij_s2(i_state,j) = delta_ij_s2_mrsc2(i_state,j)
|
! delta_ij_s2(i_state,j) = delta_ij_s2_mrsc2(i_state,j)
|
||||||
! enddo
|
! enddo
|
||||||
! end do
|
! end do
|
||||||
else if(mrmode == 5) then
|
if(mrmode == 5) then
|
||||||
do j = 1, N_det_non_ref
|
do j = 1, N_det_non_ref
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
delta_ij(i_state,j) = delta_ij_mrcc_zmq(i_state,j)
|
delta_ij(i_state,j) = delta_ij_mrcc_zmq(i_state,j)
|
||||||
@ -1053,60 +781,6 @@ END_PROVIDER
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
! BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
|
|
||||||
! use bitmasks
|
|
||||||
! implicit none
|
|
||||||
! integer :: i,j,k
|
|
||||||
! double precision :: Hjk, Hki, Hij, pre(N_det_ref), wall
|
|
||||||
! integer :: i_state, degree, npre, ipre(N_det_ref), npres(N_det_ref)
|
|
||||||
!
|
|
||||||
! ! provide lambda_mrcc
|
|
||||||
! npres = 0
|
|
||||||
! delta_cas = 0d0
|
|
||||||
! call wall_time(wall)
|
|
||||||
! print *, "dcas ", wall
|
|
||||||
! do i_state = 1, N_states
|
|
||||||
! !!$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
|
|
||||||
! do k=1,N_det_non_ref
|
|
||||||
! if(lambda_mrcc(i_state, k) == 0d0) cycle
|
|
||||||
! npre = 0
|
|
||||||
! do i=1,N_det_ref
|
|
||||||
! call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
|
|
||||||
! if(Hki /= 0d0) then
|
|
||||||
! !!$OMP ATOMIC
|
|
||||||
! npres(i) += 1
|
|
||||||
! npre += 1
|
|
||||||
! ipre(npre) = i
|
|
||||||
! pre(npre) = Hki
|
|
||||||
! end if
|
|
||||||
! end do
|
|
||||||
!
|
|
||||||
!
|
|
||||||
! do i=1,npre
|
|
||||||
! do j=1,i
|
|
||||||
! !!$OMP ATOMIC
|
|
||||||
! delta_cas(ipre(i),ipre(j),i_state) += pre(i) * pre(j) * lambda_mrcc(i_state, k)
|
|
||||||
! end do
|
|
||||||
! end do
|
|
||||||
! end do
|
|
||||||
! !!$OMP END PARALLEL DO
|
|
||||||
! npre=0
|
|
||||||
! do i=1,N_det_ref
|
|
||||||
! npre += npres(i)
|
|
||||||
! end do
|
|
||||||
! !stop
|
|
||||||
! do i=1,N_det_ref
|
|
||||||
! do j=1,i
|
|
||||||
! delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
|
|
||||||
! end do
|
|
||||||
! end do
|
|
||||||
! end do
|
|
||||||
!
|
|
||||||
! call wall_time(wall)
|
|
||||||
! print *, "dcas", wall
|
|
||||||
! ! stop
|
|
||||||
! END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
|
BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_cas_s2, (N_det_ref, N_det_ref, N_states) ]
|
&BEGIN_PROVIDER [ double precision, delta_cas_s2, (N_det_ref, N_det_ref, N_states) ]
|
||||||
@ -1244,11 +918,6 @@ end subroutine
|
|||||||
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
double precision :: c0(N_states)
|
|
||||||
do i_state=1,N_states
|
|
||||||
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
! To provide everything
|
! To provide everything
|
||||||
contrib = dij(1, 1, 1)
|
contrib = dij(1, 1, 1)
|
||||||
|
|
||||||
@ -1260,7 +929,7 @@ end subroutine
|
|||||||
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib_s2) &
|
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib_s2) &
|
||||||
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
|
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
|
||||||
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas, delta_cas_s2) &
|
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas, delta_cas_s2) &
|
||||||
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij,c0)
|
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
|
||||||
do blok=1,cepa0_shortcut(0)
|
do blok=1,cepa0_shortcut(0)
|
||||||
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
||||||
do II=1,N_det_ref
|
do II=1,N_det_ref
|
||||||
@ -1304,8 +973,8 @@ end subroutine
|
|||||||
contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
|
contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
|
||||||
|
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
delta_mrcepa0_ij(det_cepa0_idx(i), i_state) += contrib * c0(i_state) * psi_ref_coef(J,i_state)
|
delta_mrcepa0_ij(det_cepa0_idx(i), i_state) += contrib * psi_ref_coef(J,i_state)
|
||||||
delta_mrcepa0_ij_s2(det_cepa0_idx(i), i_state) += contrib_s2 * c0(i_state) * psi_ref_coef(J,i_state)
|
delta_mrcepa0_ij_s2(det_cepa0_idx(i), i_state) += contrib_s2 * psi_ref_coef(J,i_state)
|
||||||
|
|
||||||
end do kloop
|
end do kloop
|
||||||
end do
|
end do
|
||||||
@ -1343,12 +1012,6 @@ BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_non_ref,N_states) ]
|
|||||||
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
double precision :: c0(N_states)
|
|
||||||
do i_state=1,N_states
|
|
||||||
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
delta_sub_ij(:,:) = 0d0
|
delta_sub_ij(:,:) = 0d0
|
||||||
@ -1362,7 +1025,7 @@ BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_non_ref,N_states) ]
|
|||||||
!$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
|
!$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
|
||||||
!$OMP private(det_tmp, det_tmp2, II, blok) &
|
!$OMP private(det_tmp, det_tmp2, II, blok) &
|
||||||
!$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) &
|
!$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) &
|
||||||
!$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb,c0)
|
!$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb)
|
||||||
do i=1,N_det_non_ref
|
do i=1,N_det_non_ref
|
||||||
if(mod(i,1000) == 0) print *, i, "/", N_det_non_ref
|
if(mod(i,1000) == 0) print *, i, "/", N_det_non_ref
|
||||||
do J=1,N_det_ref
|
do J=1,N_det_ref
|
||||||
@ -1410,7 +1073,7 @@ BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_non_ref,N_states) ]
|
|||||||
if(ok) cycle
|
if(ok) cycle
|
||||||
contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
|
contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
|
||||||
!$OMP ATOMIC
|
!$OMP ATOMIC
|
||||||
delta_sub_ij(i, i_state) += contrib* c0(i_state) * psi_ref_coef(II,i_state)
|
delta_sub_ij(i, i_state) += contrib* psi_ref_coef(II,i_state)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|||||||
@ -16,8 +16,8 @@
|
|||||||
f = 1.d0/psi_coef(l,k)
|
f = 1.d0/psi_coef(l,k)
|
||||||
do jj = 1, n_det_non_ref
|
do jj = 1, n_det_non_ref
|
||||||
j = idx_non_ref(jj)
|
j = idx_non_ref(jj)
|
||||||
dressing_column_h(j,k) = delta_ij (k,jj)
|
dressing_column_h(j,k) = delta_ij (k,jj) * f
|
||||||
dressing_column_s(j,k) = delta_ij_s2(k,jj)
|
dressing_column_s(j,k) = delta_ij_s2(k,jj) * f
|
||||||
enddo
|
enddo
|
||||||
tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det)
|
tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det)
|
||||||
dressing_column_h(l,k) -= tmp * f
|
dressing_column_h(l,k) -= tmp * f
|
||||||
|
|||||||
@ -96,7 +96,7 @@ subroutine run_mrcc_slave(thread,iproc,energy)
|
|||||||
n = n - 1
|
n = n - 1
|
||||||
|
|
||||||
if(n /= 0) then
|
if(n /= 0) then
|
||||||
call mrcc_part_dress_1c(delta_ij_loc(1,1,1), delta_ij_loc(1,1,2), &
|
call mrcc_part_dress(delta_ij_loc(1,1,1), delta_ij_loc(1,1,2), &
|
||||||
i_generator,n,abuf,N_int,omask,contrib)
|
i_generator,n,abuf,N_int,omask,contrib)
|
||||||
endif
|
endif
|
||||||
end do
|
end do
|
||||||
|
|||||||
@ -1 +1 @@
|
|||||||
Davidson_Utils
|
Determinants
|
||||||
|
|||||||
@ -1,14 +1,331 @@
|
|||||||
=================
|
Davidson_Utils
|
||||||
DavidsonUndressed
|
==============
|
||||||
=================
|
|
||||||
|
Abstract module for Davidson diagonalization. Contains everything required for the
|
||||||
|
Davidson algorithm, dressed or not. If a dressing is used, the dressing column should
|
||||||
|
be defined and the DavidsonDressed module should be used. If no dressing is required,
|
||||||
|
the Davidson module should be used, and it has a default null dressing vector.
|
||||||
|
|
||||||
Module for main files with undressed Davidson
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||||
|
|
||||||
Documentation
|
Documentation
|
||||||
=============
|
=============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L23>`_
|
||||||
|
Eigenvectors/values of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L24>`_
|
||||||
|
Eigenvectors/values of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L22>`_
|
||||||
|
Eigenvectors/values of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L2>`_
|
||||||
|
N_states lowest eigenvalues of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L235>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
|
||||||
|
True if the Davidson algorithm is converged
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
|
||||||
|
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L1>`_
|
||||||
|
Davidson diagonalization.
|
||||||
|
.br
|
||||||
|
dets_in : bitmasks corresponding to determinants
|
||||||
|
.br
|
||||||
|
u_in : guess coefficients on the various states. Overwritten
|
||||||
|
on exit
|
||||||
|
.br
|
||||||
|
dim_in : leftmost dimension of u_in
|
||||||
|
.br
|
||||||
|
sze : Number of determinants
|
||||||
|
.br
|
||||||
|
N_st : Number of eigenstates
|
||||||
|
.br
|
||||||
|
iunit : Unit number for the I/O
|
||||||
|
.br
|
||||||
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L273>`_
|
||||||
|
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||||
|
.br
|
||||||
|
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||||
|
.br
|
||||||
|
dets_in : bitmasks corresponding to determinants
|
||||||
|
.br
|
||||||
|
u_in : guess coefficients on the various states. Overwritten
|
||||||
|
on exit
|
||||||
|
.br
|
||||||
|
dim_in : leftmost dimension of u_in
|
||||||
|
.br
|
||||||
|
sze : Number of determinants
|
||||||
|
.br
|
||||||
|
N_st : Number of eigenstates
|
||||||
|
.br
|
||||||
|
N_st_diag : Number of states in which H is diagonalized
|
||||||
|
.br
|
||||||
|
iunit : Unit for the I/O
|
||||||
|
.br
|
||||||
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L52>`_
|
||||||
|
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||||
|
.br
|
||||||
|
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||||
|
.br
|
||||||
|
S2_out : Output : s^2
|
||||||
|
.br
|
||||||
|
dets_in : bitmasks corresponding to determinants
|
||||||
|
.br
|
||||||
|
u_in : guess coefficients on the various states. Overwritten
|
||||||
|
on exit
|
||||||
|
.br
|
||||||
|
dim_in : leftmost dimension of u_in
|
||||||
|
.br
|
||||||
|
sze : Number of determinants
|
||||||
|
.br
|
||||||
|
N_st : Number of eigenstates
|
||||||
|
.br
|
||||||
|
N_st_diag : Number of states in which H is diagonalized. Assumed > sze
|
||||||
|
.br
|
||||||
|
iunit : Unit for the I/O
|
||||||
|
.br
|
||||||
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_diag_hs2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L1>`_
|
||||||
|
Davidson diagonalization.
|
||||||
|
.br
|
||||||
|
dets_in : bitmasks corresponding to determinants
|
||||||
|
.br
|
||||||
|
u_in : guess coefficients on the various states. Overwritten
|
||||||
|
on exit
|
||||||
|
.br
|
||||||
|
dim_in : leftmost dimension of u_in
|
||||||
|
.br
|
||||||
|
sze : Number of determinants
|
||||||
|
.br
|
||||||
|
N_st : Number of eigenstates
|
||||||
|
.br
|
||||||
|
iunit : Unit number for the I/O
|
||||||
|
.br
|
||||||
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L192>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L149>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L22>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L5>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L13>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L55>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
|
||||||
|
Number of micro-iterations before re-contracting
|
||||||
|
|
||||||
|
|
||||||
|
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
|
||||||
|
Ordering function for determinants
|
||||||
|
|
||||||
|
|
||||||
|
`diag_and_save <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_restart_and_save_one_state.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
|
||||||
|
Replace the coefficients of the CI states by the coefficients of the
|
||||||
|
eigenstates of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`disk_based_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L101>`_
|
||||||
|
If true, disk space is used to store the vectors
|
||||||
|
|
||||||
|
|
||||||
|
`distributed_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L44>`_
|
||||||
|
If true, use the distributed algorithm
|
||||||
|
|
||||||
|
|
||||||
|
`find_reference <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/find_reference.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/guess_lowest_state.irp.f#L1>`_
|
||||||
|
Select all the determinants with the lowest energy as a starting point.
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L231>`_
|
||||||
|
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||||
|
.br
|
||||||
|
n : number of determinants
|
||||||
|
.br
|
||||||
|
H_jj : array of <j|H|j>
|
||||||
|
.br
|
||||||
|
S2_jj : array of <j|S^2|j>
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_openmp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L11>`_
|
||||||
|
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||||
|
.br
|
||||||
|
Assumes that the determinants are in psi_det
|
||||||
|
.br
|
||||||
|
istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_openmp_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L65>`_
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
.br
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_openmp_work_1 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L3>`_
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
.br
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_openmp_work_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L357>`_
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
.br
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_openmp_work_3 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L711>`_
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
.br
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_openmp_work_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1065>`_
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
.br
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_openmp_work_n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1419>`_
|
||||||
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
|
.br
|
||||||
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_test <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L460>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_s2_u_0_nstates_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L275>`_
|
||||||
|
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||||
|
.br
|
||||||
|
n : number of determinants
|
||||||
|
.br
|
||||||
|
H_jj : array of <j|H|j>
|
||||||
|
.br
|
||||||
|
S2_jj : array of <j|S^2|j>
|
||||||
|
|
||||||
|
|
||||||
|
`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L2>`_
|
||||||
|
Computes v_0 = H|u_0>
|
||||||
|
.br
|
||||||
|
n : number of determinants
|
||||||
|
.br
|
||||||
|
H_jj : array of <j|H|j>
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L82>`_
|
||||||
|
Number of states to consider during the Davdison diagonalization
|
||||||
|
|
||||||
|
|
||||||
|
`nthreads_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L418>`_
|
||||||
|
Number of threads for Davdison
|
||||||
|
|
||||||
|
|
||||||
|
`print_h_matrix_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L29>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
|
||||||
|
Energy of the current wave function
|
||||||
|
|
||||||
|
|
||||||
|
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L9>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
|
||||||
|
Uncodumented : TODO
|
||||||
|
|
||||||
|
|
||||||
|
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L149>`_
|
||||||
|
Uncodumented : TODO
|
||||||
|
|
||||||
|
|
||||||
|
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L120>`_
|
||||||
|
Uncodumented : TODO
|
||||||
|
|
||||||
|
|
||||||
|
`state_following <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
|
||||||
|
If true, the states are re-ordered to match the input states
|
||||||
|
|
||||||
|
|
||||||
|
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
|
||||||
|
Uncodumented : TODO
|
||||||
|
|
||||||
|
|
||||||
|
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L63>`_
|
||||||
|
Thresholds of Davidson's algorithm
|
||||||
|
|
||||||
|
|
||||||
|
`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L447>`_
|
||||||
|
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
||||||
|
.br
|
||||||
|
n : number of determinants
|
||||||
|
.br
|
||||||
|
|
||||||
|
|||||||
@ -242,8 +242,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||||||
|
|
||||||
if (dressing_state > 0) then
|
if (dressing_state > 0) then
|
||||||
|
|
||||||
do istate=1,N_st_diag
|
|
||||||
l = dressed_column_idx(dressing_state)
|
l = dressed_column_idx(dressing_state)
|
||||||
|
do istate=1,N_st_diag
|
||||||
do i=1,sze
|
do i=1,sze
|
||||||
W(i,shift+istate) += dressing_column_h(i,dressing_state) * U(l,shift+istate)
|
W(i,shift+istate) += dressing_column_h(i,dressing_state) * U(l,shift+istate)
|
||||||
S(i,shift+istate) += dressing_column_s(i,dressing_state) * U(l,shift+istate)
|
S(i,shift+istate) += dressing_column_s(i,dressing_state) * U(l,shift+istate)
|
||||||
1
src/DavidsonUndressed/NEEDED_CHILDREN_MODULES
Normal file
1
src/DavidsonUndressed/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
Davidson
|
||||||
@ -1,8 +1,8 @@
|
|||||||
===============
|
=================
|
||||||
UndressedMethod
|
DavidsonUndressed
|
||||||
===============
|
=================
|
||||||
|
|
||||||
Defines a null dressing vector
|
Module for main files with undressed Davidson
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
@ -1 +0,0 @@
|
|||||||
Determinants
|
|
||||||
@ -1,331 +0,0 @@
|
|||||||
Davidson_Utils
|
|
||||||
==============
|
|
||||||
|
|
||||||
Abstract module for Davidson diagonalization. Contains everything required for the
|
|
||||||
Davidson algorithm, dressed or not. If a dressing is used, the dressing column should
|
|
||||||
be defined and the DavidsonDressed module should be used. If no dressing is required,
|
|
||||||
the Davidson module should be used, and it has a default null dressing vector.
|
|
||||||
|
|
||||||
|
|
||||||
Needed Modules
|
|
||||||
==============
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
|
|
||||||
.. image:: tree_dependency.png
|
|
||||||
|
|
||||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
|
|
||||||
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L23>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L24>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L22>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L2>`_
|
|
||||||
N_states lowest eigenvalues of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L235>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
|
|
||||||
True if the Davidson algorithm is converged
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
|
|
||||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L1>`_
|
|
||||||
Davidson diagonalization.
|
|
||||||
.br
|
|
||||||
dets_in : bitmasks corresponding to determinants
|
|
||||||
.br
|
|
||||||
u_in : guess coefficients on the various states. Overwritten
|
|
||||||
on exit
|
|
||||||
.br
|
|
||||||
dim_in : leftmost dimension of u_in
|
|
||||||
.br
|
|
||||||
sze : Number of determinants
|
|
||||||
.br
|
|
||||||
N_st : Number of eigenstates
|
|
||||||
.br
|
|
||||||
iunit : Unit number for the I/O
|
|
||||||
.br
|
|
||||||
Initial guess vectors are not necessarily orthonormal
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L273>`_
|
|
||||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
|
||||||
.br
|
|
||||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
|
||||||
.br
|
|
||||||
dets_in : bitmasks corresponding to determinants
|
|
||||||
.br
|
|
||||||
u_in : guess coefficients on the various states. Overwritten
|
|
||||||
on exit
|
|
||||||
.br
|
|
||||||
dim_in : leftmost dimension of u_in
|
|
||||||
.br
|
|
||||||
sze : Number of determinants
|
|
||||||
.br
|
|
||||||
N_st : Number of eigenstates
|
|
||||||
.br
|
|
||||||
N_st_diag : Number of states in which H is diagonalized
|
|
||||||
.br
|
|
||||||
iunit : Unit for the I/O
|
|
||||||
.br
|
|
||||||
Initial guess vectors are not necessarily orthonormal
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L52>`_
|
|
||||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
|
||||||
.br
|
|
||||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
|
||||||
.br
|
|
||||||
S2_out : Output : s^2
|
|
||||||
.br
|
|
||||||
dets_in : bitmasks corresponding to determinants
|
|
||||||
.br
|
|
||||||
u_in : guess coefficients on the various states. Overwritten
|
|
||||||
on exit
|
|
||||||
.br
|
|
||||||
dim_in : leftmost dimension of u_in
|
|
||||||
.br
|
|
||||||
sze : Number of determinants
|
|
||||||
.br
|
|
||||||
N_st : Number of eigenstates
|
|
||||||
.br
|
|
||||||
N_st_diag : Number of states in which H is diagonalized. Assumed > sze
|
|
||||||
.br
|
|
||||||
iunit : Unit for the I/O
|
|
||||||
.br
|
|
||||||
Initial guess vectors are not necessarily orthonormal
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_diag_hs2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L1>`_
|
|
||||||
Davidson diagonalization.
|
|
||||||
.br
|
|
||||||
dets_in : bitmasks corresponding to determinants
|
|
||||||
.br
|
|
||||||
u_in : guess coefficients on the various states. Overwritten
|
|
||||||
on exit
|
|
||||||
.br
|
|
||||||
dim_in : leftmost dimension of u_in
|
|
||||||
.br
|
|
||||||
sze : Number of determinants
|
|
||||||
.br
|
|
||||||
N_st : Number of eigenstates
|
|
||||||
.br
|
|
||||||
iunit : Unit number for the I/O
|
|
||||||
.br
|
|
||||||
Initial guess vectors are not necessarily orthonormal
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L192>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L149>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L22>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L5>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L13>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L55>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
|
|
||||||
Number of micro-iterations before re-contracting
|
|
||||||
|
|
||||||
|
|
||||||
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
|
|
||||||
Ordering function for determinants
|
|
||||||
|
|
||||||
|
|
||||||
`diag_and_save <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_restart_and_save_one_state.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
|
|
||||||
Replace the coefficients of the CI states by the coefficients of the
|
|
||||||
eigenstates of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`disk_based_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L101>`_
|
|
||||||
If true, disk space is used to store the vectors
|
|
||||||
|
|
||||||
|
|
||||||
`distributed_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L44>`_
|
|
||||||
If true, use the distributed algorithm
|
|
||||||
|
|
||||||
|
|
||||||
`find_reference <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/find_reference.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/guess_lowest_state.irp.f#L1>`_
|
|
||||||
Select all the determinants with the lowest energy as a starting point.
|
|
||||||
|
|
||||||
|
|
||||||
`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L231>`_
|
|
||||||
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
|
||||||
.br
|
|
||||||
n : number of determinants
|
|
||||||
.br
|
|
||||||
H_jj : array of <j|H|j>
|
|
||||||
.br
|
|
||||||
S2_jj : array of <j|S^2|j>
|
|
||||||
|
|
||||||
|
|
||||||
`h_s2_u_0_nstates_openmp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L11>`_
|
|
||||||
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
|
||||||
.br
|
|
||||||
Assumes that the determinants are in psi_det
|
|
||||||
.br
|
|
||||||
istart, iend, ishift, istep are used in ZMQ parallelization.
|
|
||||||
|
|
||||||
|
|
||||||
`h_s2_u_0_nstates_openmp_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L65>`_
|
|
||||||
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
|
||||||
.br
|
|
||||||
Default should be 1,N_det,0,1
|
|
||||||
|
|
||||||
|
|
||||||
`h_s2_u_0_nstates_openmp_work_1 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L3>`_
|
|
||||||
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
|
||||||
.br
|
|
||||||
Default should be 1,N_det,0,1
|
|
||||||
|
|
||||||
|
|
||||||
`h_s2_u_0_nstates_openmp_work_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L357>`_
|
|
||||||
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
|
||||||
.br
|
|
||||||
Default should be 1,N_det,0,1
|
|
||||||
|
|
||||||
|
|
||||||
`h_s2_u_0_nstates_openmp_work_3 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L711>`_
|
|
||||||
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
|
||||||
.br
|
|
||||||
Default should be 1,N_det,0,1
|
|
||||||
|
|
||||||
|
|
||||||
`h_s2_u_0_nstates_openmp_work_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1065>`_
|
|
||||||
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
|
||||||
.br
|
|
||||||
Default should be 1,N_det,0,1
|
|
||||||
|
|
||||||
|
|
||||||
`h_s2_u_0_nstates_openmp_work_n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1419>`_
|
|
||||||
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
|
||||||
.br
|
|
||||||
Default should be 1,N_det,0,1
|
|
||||||
|
|
||||||
|
|
||||||
`h_s2_u_0_nstates_test <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L460>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`h_s2_u_0_nstates_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L275>`_
|
|
||||||
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
|
||||||
.br
|
|
||||||
n : number of determinants
|
|
||||||
.br
|
|
||||||
H_jj : array of <j|H|j>
|
|
||||||
.br
|
|
||||||
S2_jj : array of <j|S^2|j>
|
|
||||||
|
|
||||||
|
|
||||||
`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L2>`_
|
|
||||||
Computes v_0 = H|u_0>
|
|
||||||
.br
|
|
||||||
n : number of determinants
|
|
||||||
.br
|
|
||||||
H_jj : array of <j|H|j>
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L82>`_
|
|
||||||
Number of states to consider during the Davdison diagonalization
|
|
||||||
|
|
||||||
|
|
||||||
`nthreads_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L418>`_
|
|
||||||
Number of threads for Davdison
|
|
||||||
|
|
||||||
|
|
||||||
`print_h_matrix_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L29>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
|
|
||||||
Energy of the current wave function
|
|
||||||
|
|
||||||
|
|
||||||
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L9>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
|
|
||||||
Uncodumented : TODO
|
|
||||||
|
|
||||||
|
|
||||||
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L149>`_
|
|
||||||
Uncodumented : TODO
|
|
||||||
|
|
||||||
|
|
||||||
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L120>`_
|
|
||||||
Uncodumented : TODO
|
|
||||||
|
|
||||||
|
|
||||||
`state_following <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
|
|
||||||
If true, the states are re-ordered to match the input states
|
|
||||||
|
|
||||||
|
|
||||||
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
|
|
||||||
Uncodumented : TODO
|
|
||||||
|
|
||||||
|
|
||||||
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L63>`_
|
|
||||||
Thresholds of Davidson's algorithm
|
|
||||||
|
|
||||||
|
|
||||||
`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L447>`_
|
|
||||||
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
|
||||||
.br
|
|
||||||
n : number of determinants
|
|
||||||
.br
|
|
||||||
|
|
||||||
Loading…
Reference in New Issue
Block a user