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OPENMP TWO-RDM

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This commit is contained in:
Emmanuel Giner 2019-07-05 10:31:02 +02:00
parent e3779e3c63
commit 62f82b03c0
3 changed files with 47 additions and 41 deletions
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2
src/tools/print_wf.irp.f
View File

@ -51,7 +51,7 @@ subroutine routine
if(degree == 0)then
print*,'Reference determinant '
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,h00)
else
else if(degree .le. 2)then
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hii)
call i_H_j(psi_det(1,1,1),psi_det(1,1,i),N_int,hij)
delta_e = hii - h00

2
src/two_body_rdm/orb_range_2_rdm_openmp.irp.f
View File

@ -1,6 +1,4 @@
BEGIN_PROVIDER [double precision, state_av_act_two_rdm_openmp_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
implicit none
double precision, allocatable :: state_weights(:)

84
src/two_body_rdm/orb_range_routines_openmp.irp.f
View File

@ -76,6 +76,7 @@ end
BEGIN_TEMPLATE
subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
use omp_lib
implicit none
BEGIN_DOC
! Computes the two rdm for the N_st vectors |u_t>
@ -92,6 +93,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
integer, intent(in) :: dim1,norb,list_orb(norb),ispin
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
integer(omp_lock_kind) :: lock_2rdm
integer :: i,j,k,l
integer :: k_a, k_b, l_a, l_b
integer :: krow, kcol
@ -148,30 +150,31 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
do i=1,maxab
idx0(i) = i
enddo
call omp_init_lock(lock_2rdm)
! Prepare the array of all alpha single excitations
! -------------------------------------------------
PROVIDE N_int nthreads_davidson
!!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
! !$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
! !$OMP psi_bilinear_matrix_columns, &
! !$OMP psi_det_alpha_unique, psi_det_beta_unique,&
! !$OMP n_det_alpha_unique, n_det_beta_unique, N_int,&
! !$OMP psi_bilinear_matrix_transp_rows, &
! !$OMP psi_bilinear_matrix_transp_columns, &
! !$OMP psi_bilinear_matrix_transp_order, N_st, &
! !$OMP psi_bilinear_matrix_order_transp_reverse, &
! !$OMP psi_bilinear_matrix_columns_loc, &
! !$OMP psi_bilinear_matrix_transp_rows_loc, &
! !$OMP istart, iend, istep, irp_here, v_t, s_t, &
! !$OMP ishift, idx0, u_t, maxab, alpha_alpha,beta_beta,alpha_beta,spin_trace,ispin) &
! !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,&
! !$OMP lcol, lrow, l_a, l_b, &
! !$OMP buffer, doubles, n_doubles, &
! !$OMP tmp_det2, idx, l, kcol_prev, &
! !$OMP singles_a, n_singles_a, singles_b, &
! !$OMP n_singles_b, nkeys, keys, valus, c_average)
!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
!$OMP SHARED(psi_bilinear_matrix_rows, N_det,lock_2rdm,&
!$OMP psi_bilinear_matrix_columns, &
!$OMP psi_det_alpha_unique, psi_det_beta_unique,&
!$OMP n_det_alpha_unique, n_det_beta_unique, N_int,&
!$OMP psi_bilinear_matrix_transp_rows, &
!$OMP psi_bilinear_matrix_transp_columns, &
!$OMP psi_bilinear_matrix_transp_order, N_st, &
!$OMP psi_bilinear_matrix_order_transp_reverse, &
!$OMP psi_bilinear_matrix_columns_loc, &
!$OMP psi_bilinear_matrix_transp_rows_loc,norb, &
!$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 PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,c_1, c_2, &
!$OMP lcol, lrow, l_a, l_b, &
!$OMP buffer, doubles, n_doubles, &
!$OMP tmp_det2, idx, l, kcol_prev, &
!$OMP singles_a, n_singles_a, singles_b, &
!$OMP n_singles_b, nkeys, keys, values, c_average)
! Alpha/Beta double excitations
! =============================
@ -189,7 +192,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
ASSERT (istart > 0)
ASSERT (istep > 0)
!!$OMP DO SCHEDULE(dynamic,64)
!$OMP DO SCHEDULE(dynamic,64)
do k_a=istart+ishift,iend,istep
krow = psi_bilinear_matrix_rows(k_a)
@ -257,13 +260,13 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
if(alpha_beta)then
! only ONE contribution
if (nkeys+1 .ge. size(values)) then
call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
endif
else if (spin_trace)then
! TWO contributions
if (nkeys+2 .ge. size(values)) then
call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
endif
endif
@ -275,9 +278,9 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
enddo
enddo
! !$OMP END DO
!$OMP END DO
! !$OMP DO SCHEDULE(dynamic,64)
!$OMP DO SCHEDULE(dynamic,64)
do k_a=istart+ishift,iend,istep
@ -346,13 +349,13 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
if(alpha_beta.or.spin_trace.or.alpha_alpha)then
! increment the alpha/beta part for single excitations
if (nkeys+ 2 * norb .ge. size(values)) then
call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
endif
call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! increment the alpha/alpha part for single excitations
if (nkeys+4 * norb .ge. size(values)) then
call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
endif
call orb_range_off_diag_single_to_two_rdm_aa_dm_buffer(tmp_det,tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
@ -379,7 +382,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
c_average += c_1(l) * c_2(l) * state_weights(l)
enddo
if (nkeys+4 .ge. size(values)) then
call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
endif
call orb_range_off_diag_double_to_two_rdm_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
@ -450,13 +453,13 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
if(alpha_beta.or.spin_trace.or.beta_beta)then
! increment the alpha/beta part for single excitations
if (nkeys+2 * norb .ge. size(values)) then
call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
endif
call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! increment the beta /beta part for single excitations
if (nkeys+4 * norb .ge. size(values)) then
call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
endif
call orb_range_off_diag_single_to_two_rdm_bb_dm_buffer(tmp_det, tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
@ -482,7 +485,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
c_average += c_1(l) * c_2(l) * state_weights(l)
enddo
if (nkeys+4 .ge. size(values)) then
call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
endif
call orb_range_off_diag_double_to_two_rdm_bb_dm_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
@ -517,16 +520,16 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
c_average += c_1(l) * c_1(l) * state_weights(l)
enddo
call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
call orb_range_diag_to_all_two_rdm_dm_buffer(tmp_det,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
nkeys = 0
end do
!!$OMP END DO
!$OMP END DO
deallocate(buffer, singles_a, singles_b, doubles, idx, keys, values)
!!$OMP END PARALLEL
!$OMP END PARALLEL
end
@ -541,14 +544,17 @@ end
END_TEMPLATE
subroutine update_keys_values(keys,values,size_buff,nkeys,dim1,big_array)
subroutine update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
use omp_lib
implicit none
integer, intent(in) :: size_buff,nkeys,dim1
integer, intent(in) :: keys(4,size_buff)
double precision, intent(in) :: values(size_buff)
integer, intent(in) :: nkeys,dim1
integer, intent(in) :: keys(4,nkeys)
double precision, intent(in) :: values(nkeys)
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
integer(omp_lock_kind),intent(inout):: lock_2rdm
integer :: i,h1,h2,p1,p2
call omp_set_lock(lock_2rdm)
do i = 1, nkeys
h1 = keys(1,i)
h2 = keys(2,i)
@ -556,5 +562,7 @@ subroutine update_keys_values(keys,values,size_buff,nkeys,dim1,big_array)
p2 = keys(4,i)
big_array(h1,h2,p1,p2) += values(i)
enddo
call omp_unset_lock(lock_2rdm)
end