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psi_svd_matrix built in parallel

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Anthony Scemama 2015-04-11 13:13:44 +02:00
parent 7d7626df53
commit 38c10bd390
1 changed files with 19 additions and 3 deletions
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22
src/Dets/determinants.irp.f
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@ -718,7 +718,12 @@ BEGIN_PROVIDER [ double precision, psi_svd_matrix, (N_det_alpha_unique,N_det_bet
integer, external :: get_index_in_psi_det_sorted_bit integer, external :: get_index_in_psi_det_sorted_bit
logical, external :: is_in_wavefunction logical, external :: is_in_wavefunction
PROVIDE psi_coef_sorted_bit
psi_svd_matrix = 0.d0 psi_svd_matrix = 0.d0
!$OMP PARALLEL DO DEFAULT(SHARED) &
!$OMP PRIVATE(i,j,k,tmp_det,idx)
do j=1,N_det_beta_unique do j=1,N_det_beta_unique
do k=1,N_int do k=1,N_int
tmp_det(k,2) = psi_det_beta_unique(k,j) tmp_det(k,2) = psi_det_beta_unique(k,j)
@ -735,6 +740,7 @@ BEGIN_PROVIDER [ double precision, psi_svd_matrix, (N_det_alpha_unique,N_det_bet
endif endif
enddo enddo
enddo enddo
!$OMP END PARALLEL DO
END_PROVIDER END_PROVIDER
@ -799,12 +805,19 @@ subroutine generate_all_alpha_beta_det_products
! Create a wave function from all possible alpha x beta determinants ! Create a wave function from all possible alpha x beta determinants
END_DOC END_DOC
integer :: i,j,k,l integer :: i,j,k,l
integer :: idx integer :: idx, iproc
integer, external :: get_index_in_psi_det_sorted_bit integer, external :: get_index_in_psi_det_sorted_bit
integer(bit_kind), allocatable :: tmp_det(:,:,:) integer(bit_kind), allocatable :: tmp_det(:,:,:)
logical, external :: is_in_wavefunction logical, external :: is_in_wavefunction
integer, external :: omp_get_thread_num
!$OMP PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit,N_det_beta_unique,&
!$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique,&
!$OMP N_det) &
!$OMP PRIVATE(i,j,k,l,tmp_det,idx,iproc)
!$ iproc = omp_get_thread_num()
allocate (tmp_det(N_int,2,N_det_alpha_unique)) allocate (tmp_det(N_int,2,N_det_alpha_unique))
!$OMP DO
do j=1,N_det_beta_unique do j=1,N_det_beta_unique
l = 1 l = 1
do i=1,N_det_alpha_unique do i=1,N_det_alpha_unique
@ -816,8 +829,11 @@ subroutine generate_all_alpha_beta_det_products
l = l+1 l = l+1
endif endif
enddo enddo
call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, 1) call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, iproc)
enddo enddo
!$OMP END DO NOWAIT
deallocate(tmp_det)
!$OMP END PARALLEL
deallocate (tmp_det) deallocate (tmp_det)
call copy_H_apply_buffer_to_wf call copy_H_apply_buffer_to_wf
SOFT_TOUCH psi_det psi_coef N_det SOFT_TOUCH psi_det psi_coef N_det