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This commit is contained in:
Emmanuel Giner 2019-07-05 15:48:31 +02:00
parent b1c7c121b2
commit 53eb7f5531
3 changed files with 28 additions and 7 deletions
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6
src/cipsi/pert_rdm_providers.irp.f
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@ -23,6 +23,12 @@ BEGIN_PROVIDER [integer, list_orb_pert_rdm, (n_orb_pert_rdm)]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, pert_2rdm_provider, (n_orb_pert_rdm,n_orb_pert_rdm,n_orb_pert_rdm,n_orb_pert_rdm)]
implicit none
pert_2rdm_provider = 0.d0
END_PROVIDER
subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf, psi_det_connection, psi_coef_connection, n_det_connection) subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf, psi_det_connection, psi_coef_connection, n_det_connection)
use bitmasks use bitmasks
use selection_types use selection_types

25
src/cipsi/update_2rdm.irp.f
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@ -2,14 +2,14 @@ use bitmasks
subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection,n_det_connection,nkeys,keys,values,sze_buff) subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection,n_det_connection,nkeys,keys,values,sze_buff)
implicit none implicit none
integer, intent(in) :: n_det_connection,nkeys integer, intent(in) :: n_det_connection,sze_buff
double precision, intent(in) :: coef(N_states) double precision, intent(in) :: coef(N_states)
integer(bit_kind), intent(in) :: det(N_int,2) integer(bit_kind), intent(in) :: det(N_int,2)
integer(bit_kind), intent(in) :: psi_det_connection(N_int,2,n_det_connection) integer(bit_kind), intent(in) :: psi_det_connection(N_int,2,n_det_connection)
double precision, intent(in) :: psi_coef_connection(n_det_connection, N_states) double precision, intent(in) :: psi_coef_connection(n_det_connection, N_states)
integer, intent(inout) :: keys(4,sze_buff),sze_buff integer, intent(inout) :: keys(4,sze_buff),nkeys
double precision, intent(inout) :: values(sze_buff) double precision, intent(inout) :: values(sze_buff)
integer :: i integer :: i,j
integer :: exc(0:2,2,2) integer :: exc(0:2,2,2)
integer :: degree integer :: degree
double precision :: phase, contrib double precision :: phase, contrib
@ -41,7 +41,7 @@ end
subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,values,sze_buff) subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,values,sze_buff)
implicit none implicit none
integer, intent(in) :: nkeys,sze_buff integer, intent(in) :: sze_buff
integer(bit_kind), intent(in) :: det1(N_int,2) integer(bit_kind), intent(in) :: det1(N_int,2)
integer(bit_kind), intent(in) :: det2(N_int,2) integer(bit_kind), intent(in) :: det2(N_int,2)
integer,intent(in) :: exc(0:2,2,2) integer,intent(in) :: exc(0:2,2,2)
@ -55,7 +55,7 @@ end
subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_buff) subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_buff)
implicit none implicit none
integer, intent(in) :: nkeys,sze_buff integer, intent(in) :: sze_buff
integer,intent(in) :: exc(0:2,2,2) integer,intent(in) :: exc(0:2,2,2)
double precision,intent(in) :: phase, contrib double precision,intent(in) :: phase, contrib
integer, intent(inout) :: nkeys, keys(4,sze_buff) integer, intent(inout) :: nkeys, keys(4,sze_buff)
@ -63,3 +63,18 @@ subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_
end end
subroutine update_rdms(nkeys,keys,values,sze_buff)
implicit none
integer, intent(in) :: nkeys, keys(4,sze_buff),sze_buff
double precision, intent(in) :: values(sze_buff)
integer :: i,h1,h2,p1,p2
do i = 1, nkeys
h1 = keys(1,i)
h2 = keys(2,i)
p1 = keys(3,i)
p2 = keys(4,i)
pert_2rdm_provider(h1,h2,p1,p2) += values(i)
enddo
end

4
src/two_body_rdm/orb_range_routines_openmp.irp.f
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@ -155,7 +155,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
! Prepare the array of all alpha single excitations ! Prepare the array of all alpha single excitations
! ------------------------------------------------- ! -------------------------------------------------
PROVIDE N_int nthreads_davidson PROVIDE N_int nthreads_davidson elec_alpha_num
!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) & !$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
!$OMP SHARED(psi_bilinear_matrix_rows, N_det,lock_2rdm,& !$OMP SHARED(psi_bilinear_matrix_rows, N_det,lock_2rdm,&
!$OMP psi_bilinear_matrix_columns, & !$OMP psi_bilinear_matrix_columns, &
@ -166,7 +166,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
!$OMP psi_bilinear_matrix_transp_order, N_st, & !$OMP psi_bilinear_matrix_transp_order, N_st, &
!$OMP psi_bilinear_matrix_order_transp_reverse, & !$OMP psi_bilinear_matrix_order_transp_reverse, &
!$OMP psi_bilinear_matrix_columns_loc, & !$OMP psi_bilinear_matrix_columns_loc, &
!$OMP psi_bilinear_matrix_transp_rows_loc, & !$OMP psi_bilinear_matrix_transp_rows_loc,elec_alpha_num, &
!$OMP istart, iend, istep, irp_here,list_orb_reverse, n_states, state_weights, dim1, & !$OMP istart, iend, istep, irp_here,list_orb_reverse, n_states, state_weights, dim1, &
!$OMP ishift, idx0, u_t, maxab, alpha_alpha,beta_beta,alpha_beta,spin_trace,ispin,big_array,sze_buff,orb_bitmask) & !$OMP ishift, idx0, u_t, maxab, alpha_alpha,beta_beta,alpha_beta,spin_trace,ispin,big_array,sze_buff,orb_bitmask) &
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,c_1, c_2, & !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,c_1, c_2, &