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Replaces psi_det_size by N_det

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This commit is contained in:
Anthony Scemama 2022-05-12 14:28:25 +02:00
parent 185f3a500c
commit 6224e449ca
19 changed files with 77 additions and 130 deletions
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2
src/csf/configurations.irp.f
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@ -332,7 +332,7 @@ subroutine configuration_to_dets_tree_addressing(o,d,sze,n_alpha,Nint)
end end
BEGIN_PROVIDER [ integer(bit_kind), psi_configuration, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_configuration, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ integer, N_configuration ] &BEGIN_PROVIDER [ integer, N_configuration ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC

2
src/davidson/davidson_parallel.irp.f
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@ -99,7 +99,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
integer :: rc, ni, nj integer :: rc, ni, nj
integer*8 :: rc8 integer*8 :: rc8
integer :: N_states_read, N_det_read, psi_det_size_read integer :: N_states_read, N_det_read
integer :: N_det_selectors_read, N_det_generators_read integer :: N_det_selectors_read, N_det_generators_read
integer, external :: zmq_get_dvector integer, external :: zmq_get_dvector

2
src/davidson/davidson_parallel_csf.irp.f
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@ -99,7 +99,7 @@ subroutine davidson_csf_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st,
integer :: rc, ni, nj integer :: rc, ni, nj
integer*8 :: rc8 integer*8 :: rc8
integer :: N_states_read, N_det_read, psi_det_size_read integer :: N_states_read, N_det_read
integer :: N_det_selectors_read, N_det_generators_read integer :: N_det_selectors_read, N_det_generators_read
integer, external :: zmq_get_dvector integer, external :: zmq_get_dvector

2
src/davidson/davidson_parallel_nos2.irp.f
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@ -99,7 +99,7 @@ subroutine davidson_nos2_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st,
integer :: rc, ni, nj integer :: rc, ni, nj
integer*8 :: rc8 integer*8 :: rc8
integer :: N_states_read, N_det_read, psi_det_size_read integer :: N_states_read, N_det_read
integer :: N_det_selectors_read, N_det_generators_read integer :: N_det_selectors_read, N_det_generators_read
integer, external :: zmq_get_dvector integer, external :: zmq_get_dvector

2
src/davidson/u0_hs2_u0.irp.f
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@ -6,7 +6,7 @@
! !
! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$ ! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$
END_DOC END_DOC
call u_0_HS2_u_0(psi_energy,psi_s2,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size) call u_0_HS2_u_0(psi_energy,psi_s2,psi_coef,N_det,psi_det,N_int,N_states,N_det)
integer :: i integer :: i
do i=N_det+1,N_states do i=N_det+1,N_states
psi_energy(i) = 0.d0 psi_energy(i) = 0.d0

2
src/davidson/u0_wee_u0.irp.f
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@ -4,7 +4,7 @@ BEGIN_PROVIDER [ double precision, psi_energy_two_e, (N_states) ]
! Energy of the current wave function ! Energy of the current wave function
END_DOC END_DOC
integer :: i,j integer :: i,j
call u_0_H_u_0_two_e(psi_energy_two_e,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size) call u_0_H_u_0_two_e(psi_energy_two_e,psi_coef,N_det,psi_det,N_int,N_states,N_det)
do i=N_det+1,N_states do i=N_det+1,N_states
psi_energy_two_e(i) = 0.d0 psi_energy_two_e(i) = 0.d0
enddo enddo

69
src/determinants/determinants.irp.f
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@ -70,42 +70,7 @@ BEGIN_PROVIDER [integer, max_degree_exc]
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, psi_det_size ] BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,N_det) ]
implicit none
BEGIN_DOC
! Size of the psi_det and psi_coef arrays
END_DOC
PROVIDE ezfio_filename
logical :: exists
psi_det_size = 1
PROVIDE mpi_master
if (read_wf) then
if (mpi_master) then
call ezfio_has_determinants_n_det(exists)
if (exists) then
call ezfio_get_determinants_n_det(psi_det_size)
else
psi_det_size = 1
endif
call write_int(6,psi_det_size,'Dimension of the psi arrays')
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( psi_det_size, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read psi_det_size with MPI'
endif
IRP_ENDIF
endif
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! The determinants of the wave function. Initialized with Hartree-Fock if the |EZFIO| file ! The determinants of the wave function. Initialized with Hartree-Fock if the |EZFIO| file
@ -176,7 +141,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ] BEGIN_PROVIDER [ double precision, psi_coef, (N_det,N_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file ! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
@ -189,7 +154,7 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
PROVIDE read_wf N_det mo_label ezfio_filename PROVIDE read_wf N_det mo_label ezfio_filename
psi_coef = 0.d0 psi_coef = 0.d0
do i=1,min(N_states,psi_det_size) do i=1,min(N_states,N_det)
psi_coef(i,i) = 1.d0 psi_coef(i,i) = 1.d0
enddo enddo
@ -237,7 +202,7 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ] BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (N_det) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Contribution of determinants to the state-averaged density. ! Contribution of determinants to the state-averaged density.
@ -287,10 +252,10 @@ END_PROVIDER
!==============================================================================! !==============================================================================!
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ double precision, psi_coef_sorted, (N_det,N_states) ]
&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted, (psi_det_size) ] &BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted, (N_det) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_order, (psi_det_size) ] &BEGIN_PROVIDER [ integer, psi_det_sorted_order, (N_det) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Wave function sorted by determinants contribution to the norm (state-averaged) ! Wave function sorted by determinants contribution to the norm (state-averaged)
@ -319,17 +284,12 @@ END_PROVIDER
psi_det_sorted_order(iorder(i)) = i psi_det_sorted_order(iorder(i)) = i
enddo enddo
psi_det_sorted(:,:,N_det+1:psi_det_size) = 0_bit_kind
psi_coef_sorted(N_det+1:psi_det_size,:) = 0.d0
psi_average_norm_contrib_sorted(N_det+1:psi_det_size) = 0.d0
psi_det_sorted_order(N_det+1:psi_det_size) = 0
deallocate(iorder) deallocate(iorder)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (N_det,N_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation. ! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation.
@ -355,9 +315,6 @@ subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, sze, det_out, coef
! Determinants are sorted according to their :c:func:`det_search_key`. ! Determinants are sorted according to their :c:func:`det_search_key`.
! Useful to accelerate the search of a random determinant in the wave ! Useful to accelerate the search of a random determinant in the wave
! function. ! function.
!
! /!\ The first dimension of coef_out and coef_in need to be psi_det_size
!
END_DOC END_DOC
integer :: i,j,k integer :: i,j,k
integer, allocatable :: iorder(:) integer, allocatable :: iorder(:)
@ -491,7 +448,11 @@ subroutine save_wavefunction_truncated(thr)
endif endif
enddo enddo
if (mpi_master) then if (mpi_master) then
call save_wavefunction_general(N_det_save,min(N_states,N_det_save),psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) call save_wavefunction_general(N_det_save, &
min(N_states,N_det_save), &
psi_det_sorted, &
size(psi_coef_sorted,1), &
psi_coef_sorted)
endif endif
end end

7
src/determinants/h_apply.irp.f
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@ -159,10 +159,7 @@ subroutine copy_H_apply_buffer_to_wf
enddo enddo
! Update array sizes ! Update array sizes
if (psi_det_size < N_det) then TOUCH N_det
psi_det_size = N_det
TOUCH psi_det_size
endif
! Restore backup in resized array ! Restore backup in resized array
do i=1,N_det_old do i=1,N_det_old
@ -180,7 +177,7 @@ subroutine copy_H_apply_buffer_to_wf
!$OMP PARALLEL DEFAULT(SHARED) & !$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(j,k,i) FIRSTPRIVATE(N_det_old) & !$OMP PRIVATE(j,k,i) FIRSTPRIVATE(N_det_old) &
!$OMP SHARED(N_int,H_apply_buffer,psi_det,psi_coef,N_states,psi_det_size) !$OMP SHARED(N_int,H_apply_buffer,psi_det,psi_coef,N_states,N_det)
j=0 j=0
!$ j=omp_get_thread_num() !$ j=omp_get_thread_num()
do k=0,j-1 do k=0,j-1

20
src/determinants/psi_cas.irp.f
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@ -1,8 +1,8 @@
use bitmasks use bitmasks
BEGIN_PROVIDER [ integer(bit_kind), psi_cas, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_cas, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_cas_coef, (psi_det_size,n_states) ] &BEGIN_PROVIDER [ double precision, psi_cas_coef, (N_det,n_states) ]
&BEGIN_PROVIDER [ integer, idx_cas, (psi_det_size) ] &BEGIN_PROVIDER [ integer, idx_cas, (N_det) ]
&BEGIN_PROVIDER [ integer, N_det_cas ] &BEGIN_PROVIDER [ integer, N_det_cas ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -44,8 +44,8 @@ use bitmasks
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_cas_sorted_bit, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_cas_sorted_bit, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_cas_coef_sorted_bit, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ double precision, psi_cas_coef_sorted_bit, (N_det,N_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! |CAS| determinants sorted to accelerate the search of a random determinant in the wave ! |CAS| determinants sorted to accelerate the search of a random determinant in the wave
@ -58,9 +58,9 @@ END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_non_cas, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_non_cas, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_non_cas_coef, (psi_det_size,n_states) ] &BEGIN_PROVIDER [ double precision, psi_non_cas_coef, (N_det,n_states) ]
&BEGIN_PROVIDER [ integer, idx_non_cas, (psi_det_size) ] &BEGIN_PROVIDER [ integer, idx_non_cas, (N_det) ]
&BEGIN_PROVIDER [ integer, N_det_non_cas ] &BEGIN_PROVIDER [ integer, N_det_non_cas ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -97,8 +97,8 @@ END_PROVIDER
N_det_non_cas = i_non_cas N_det_non_cas = i_non_cas
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_non_cas_sorted_bit, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_non_cas_sorted_bit, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_non_cas_coef_sorted_bit, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ double precision, psi_non_cas_coef_sorted_bit, (N_det,N_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! |CAS| determinants sorted to accelerate the search of a random determinant in the wave ! |CAS| determinants sorted to accelerate the search of a random determinant in the wave

2
src/determinants/s2.irp.f
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@ -110,7 +110,7 @@ END_PROVIDER
! array of the averaged values of the S^2 operator on the various states ! array of the averaged values of the S^2 operator on the various states
END_DOC END_DOC
integer :: i integer :: i
call u_0_S2_u_0(s2_values,psi_coef,n_det,psi_det,N_int,N_states,psi_det_size) call u_0_S2_u_0(s2_values,psi_coef,n_det,psi_det,N_int,N_states,N_det)
do i = 1, N_states do i = 1, N_states
s_values(i) = 0.5d0 *(-1.d0 + dsqrt(1.d0 + 4 * s2_values(i))) s_values(i) = 0.5d0 *(-1.d0 + dsqrt(1.d0 + 4 * s2_values(i)))
enddo enddo

6
src/determinants/spindeterminants.irp.f
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@ -24,7 +24,7 @@ integer*8 function spin_det_search_key(det,Nint)
end end
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,N_det) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! List of $\alpha$ determinants of psi_det ! List of $\alpha$ determinants of psi_det
@ -39,7 +39,7 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,N_det) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! List of $\beta$ determinants of psi_det ! List of $\beta$ determinants of psi_det
@ -56,7 +56,7 @@ END_PROVIDER
BEGIN_TEMPLATE BEGIN_TEMPLATE
BEGIN_PROVIDER [ integer(bit_kind), psi_det_$alpha_unique, (N_int,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_det_$alpha_unique, (N_int,N_det) ]
&BEGIN_PROVIDER [ integer, N_det_$alpha_unique ] &BEGIN_PROVIDER [ integer, N_det_$alpha_unique ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC

23
src/determinants/zmq.irp.f
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@ -10,7 +10,6 @@ integer function zmq_put_psi(zmq_to_qp_run_socket,worker_id)
integer, external :: zmq_put_N_states integer, external :: zmq_put_N_states
integer, external :: zmq_put_N_det integer, external :: zmq_put_N_det
integer, external :: zmq_put_psi_det_size
integer*8, external :: zmq_put_psi_det integer*8, external :: zmq_put_psi_det
integer*8, external :: zmq_put_psi_coef integer*8, external :: zmq_put_psi_coef
@ -23,10 +22,6 @@ integer function zmq_put_psi(zmq_to_qp_run_socket,worker_id)
zmq_put_psi = -1 zmq_put_psi = -1
return return
endif endif
if (zmq_put_psi_det_size(zmq_to_qp_run_socket, worker_id) == -1) then
zmq_put_psi = -1
return
endif
if (zmq_put_psi_det(zmq_to_qp_run_socket, worker_id) == -1) then if (zmq_put_psi_det(zmq_to_qp_run_socket, worker_id) == -1) then
zmq_put_psi = -1 zmq_put_psi = -1
return return
@ -51,7 +46,6 @@ integer function zmq_get_psi_notouch(zmq_to_qp_run_socket, worker_id)
integer, external :: zmq_get_N_states integer, external :: zmq_get_N_states
integer, external :: zmq_get_N_det integer, external :: zmq_get_N_det
integer, external :: zmq_get_psi_det_size
integer*8, external :: zmq_get_psi_det integer*8, external :: zmq_get_psi_det
integer*8, external :: zmq_get_psi_coef integer*8, external :: zmq_get_psi_coef
@ -65,19 +59,15 @@ integer function zmq_get_psi_notouch(zmq_to_qp_run_socket, worker_id)
zmq_get_psi_notouch = -1 zmq_get_psi_notouch = -1
return return
endif endif
if (zmq_get_psi_det_size(zmq_to_qp_run_socket, worker_id) == -1) then
zmq_get_psi_notouch = -1
return
endif
if (size(psi_det,kind=8) /= N_int*2_8*psi_det_size*bit_kind) then if (size(psi_det,kind=8) /= N_int*2_8*N_det*bit_kind) then
deallocate(psi_det) deallocate(psi_det)
allocate(psi_det(N_int,2,psi_det_size)) allocate(psi_det(N_int,2,N_det))
endif endif
if (size(psi_coef,kind=8) /= psi_det_size*N_states) then if (size(psi_coef,kind=8) /= N_det*N_states) then
deallocate(psi_coef) deallocate(psi_coef)
allocate(psi_coef(psi_det_size,N_states)) allocate(psi_coef(N_det,N_states))
endif endif
if (zmq_get_psi_det(zmq_to_qp_run_socket, worker_id) == -1_8) then if (zmq_get_psi_det(zmq_to_qp_run_socket, worker_id) == -1_8) then
@ -102,7 +92,7 @@ integer function zmq_get_psi(zmq_to_qp_run_socket, worker_id)
integer, intent(in) :: worker_id integer, intent(in) :: worker_id
integer, external :: zmq_get_psi_notouch integer, external :: zmq_get_psi_notouch
zmq_get_psi = zmq_get_psi_notouch(zmq_to_qp_run_socket, worker_id) zmq_get_psi = zmq_get_psi_notouch(zmq_to_qp_run_socket, worker_id)
SOFT_TOUCH psi_det psi_coef psi_det_size N_det N_states SOFT_TOUCH psi_det psi_coef N_det N_states
end end
@ -266,7 +256,7 @@ integer function zmq_get_psi_bilinear(zmq_to_qp_run_socket, worker_id)
return return
endif endif
SOFT_TOUCH psi_bilinear_matrix_values psi_bilinear_matrix_rows psi_bilinear_matrix_columns psi_bilinear_matrix_order psi_det psi_coef psi_det_size N_det N_states psi_det_beta_unique psi_det_alpha_unique N_det_beta_unique N_det_alpha_unique SOFT_TOUCH psi_bilinear_matrix_values psi_bilinear_matrix_rows psi_bilinear_matrix_columns psi_bilinear_matrix_order psi_det psi_coef N_det N_states psi_det_beta_unique psi_det_alpha_unique N_det_beta_unique N_det_alpha_unique
end end
@ -374,7 +364,6 @@ N_states ;;
N_det ;; N_det ;;
N_det_alpha_unique ;; N_det_alpha_unique ;;
N_det_beta_unique ;; N_det_beta_unique ;;
psi_det_size ;;
END_TEMPLATE END_TEMPLATE

10
src/generators_cas/generators.irp.f
View File

@ -20,11 +20,11 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
call write_int(6,N_det_generators,'Number of generators') call write_int(6,N_det_generators,'Number of generators')
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det,N_states) ]
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ] &BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (N_det,N_states) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ] &BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (N_det) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! For Single reference wave functions, the generator is the ! For Single reference wave functions, the generator is the

10
src/generators_full/generators.irp.f
View File

@ -22,8 +22,8 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
call write_int(6,N_det_generators,'Number of generators') call write_int(6,N_det_generators,'Number of generators')
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det,N_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! For Single reference wave functions, the generator is the ! For Single reference wave functions, the generator is the
@ -34,9 +34,9 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (N_det,N_states) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ] &BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (N_det) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC

4
src/perturbation/selection.irp.f
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@ -90,12 +90,12 @@ subroutine remove_small_contributions
enddo enddo
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,i_H_psi_array) & !$OMP PRIVATE(i,j,i_H_psi_array) &
!$OMP SHARED(k,psi_det_sorted,psi_coef_sorted,N_int,N_det,psi_det_size,N_states, & !$OMP SHARED(k,psi_det_sorted,psi_coef_sorted,N_int,N_det,N_det,N_states, &
!$OMP selection_criterion_min,keep,N_det_generators) & !$OMP selection_criterion_min,keep,N_det_generators) &
!$OMP REDUCTION(+:N_removed) !$OMP REDUCTION(+:N_removed)
!$OMP DO !$OMP DO
do i=2*N_det_generators+1, N_det do i=2*N_det_generators+1, N_det
call i_H_psi(psi_det_sorted(1,1,i),psi_det_sorted,psi_coef_sorted,N_int,min(N_det,2*N_det_generators),psi_det_size,N_states,i_H_psi_array) call i_H_psi(psi_det_sorted(1,1,i),psi_det_sorted,psi_coef_sorted,N_int,min(N_det,2*N_det_generators),N_det,N_states,i_H_psi_array)
keep(i) = .False. keep(i) = .False.
do j=1,N_states do j=1,N_states
keep(i) = keep(i) .or. (-(psi_coef_sorted(i,j)*i_H_psi_array(j)) > selection_criterion_min) keep(i) = keep(i) .or. (-(psi_coef_sorted(i,j)*i_H_psi_array(j)) > selection_criterion_min)

12
src/psiref_cas/psi_ref.irp.f
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@ -1,8 +1,8 @@
use bitmasks use bitmasks
BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ] &BEGIN_PROVIDER [ double precision, psi_ref_coef, (N_det,n_states) ]
&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ] &BEGIN_PROVIDER [ integer, idx_ref, (N_det) ]
&BEGIN_PROVIDER [ integer, N_det_ref ] &BEGIN_PROVIDER [ integer, N_det_ref ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -26,7 +26,7 @@ use bitmasks
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_ref_coef_inv, (psi_det_size,n_states) ] BEGIN_PROVIDER [ double precision, psi_ref_coef_inv, (N_det,n_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! 1/psi_ref_coef ! 1/psi_ref_coef
@ -41,8 +41,8 @@ BEGIN_PROVIDER [ double precision, psi_ref_coef_inv, (psi_det_size,n_states) ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_ref_restart, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_ref_restart, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_ref_coef_restart, (psi_det_size,n_states) ] &BEGIN_PROVIDER [ double precision, psi_ref_coef_restart, (N_det,n_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Projection of the CAS wave function on the restart wave function. ! Projection of the CAS wave function on the restart wave function.

26
src/psiref_utils/psi_ref_utils.irp.f
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@ -1,8 +1,8 @@
use bitmasks use bitmasks
BEGIN_PROVIDER [ integer(bit_kind), psi_ref_sorted_bit, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_ref_sorted_bit, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_ref_coef_sorted_bit, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ double precision, psi_ref_coef_sorted_bit, (N_det,N_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reference determinants sorted to accelerate the search of a random determinant in the wave ! Reference determinants sorted to accelerate the search of a random determinant in the wave
@ -14,7 +14,7 @@ use bitmasks
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_ref_coef_transp, (n_states,psi_det_size) ] BEGIN_PROVIDER [ double precision, psi_ref_coef_transp, (n_states,N_det) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Transposed psi_ref_coef ! Transposed psi_ref_coef
@ -27,7 +27,7 @@ BEGIN_PROVIDER [ double precision, psi_ref_coef_transp, (n_states,psi_det_size)
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_ref_coef_normalized, (psi_det_size,n_states) ] BEGIN_PROVIDER [ double precision, psi_ref_coef_normalized, (N_det,n_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Normalized coefficients of the reference ! Normalized coefficients of the reference
@ -43,7 +43,7 @@ BEGIN_PROVIDER [ double precision, psi_ref_coef_normalized, (psi_det_size,n_sta
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_non_ref_coef_transp, (n_states,psi_det_size) ] BEGIN_PROVIDER [ double precision, psi_non_ref_coef_transp, (n_states,N_det) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Transposed psi_non_ref_coef ! Transposed psi_non_ref_coef
@ -56,10 +56,10 @@ BEGIN_PROVIDER [ double precision, psi_non_ref_coef_transp, (n_states,psi_det_si
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_non_ref_coef, (psi_det_size,n_states) ] &BEGIN_PROVIDER [ double precision, psi_non_ref_coef, (N_det,n_states) ]
&BEGIN_PROVIDER [ integer, idx_non_ref, (psi_det_size) ] &BEGIN_PROVIDER [ integer, idx_non_ref, (N_det) ]
&BEGIN_PROVIDER [ integer, idx_non_ref_rev, (psi_det_size) ] &BEGIN_PROVIDER [ integer, idx_non_ref_rev, (N_det) ]
&BEGIN_PROVIDER [ integer, N_det_non_ref ] &BEGIN_PROVIDER [ integer, N_det_non_ref ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -102,8 +102,8 @@ END_PROVIDER
endif endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_restart, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_restart, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_non_ref_coef_restart, (psi_det_size,n_states) ] &BEGIN_PROVIDER [ double precision, psi_non_ref_coef_restart, (N_det,n_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Set of determinants which are not part of the reference, defined from the application ! Set of determinants which are not part of the reference, defined from the application
@ -144,8 +144,8 @@ END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_sorted_bit, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_sorted_bit, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_non_ref_coef_sorted_bit, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ double precision, psi_non_ref_coef_sorted_bit, (N_det,N_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reference determinants sorted to accelerate the search of a random determinant in the wave ! Reference determinants sorted to accelerate the search of a random determinant in the wave

2
src/selectors_utils/selectors.irp.f
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@ -2,7 +2,7 @@ use bitmasks
BEGIN_PROVIDER [ integer, psi_selectors_size ] BEGIN_PROVIDER [ integer, psi_selectors_size ]
implicit none implicit none
psi_selectors_size = psi_det_size psi_selectors_size = N_det
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ] BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ]

4
src/single_ref_method/generators.irp.f
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@ -9,8 +9,8 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
N_det_generators = 1 N_det_generators = 1
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det,N_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! For Single reference wave functions, the generator is the ! For Single reference wave functions, the generator is the