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OpenMP

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This commit is contained in:
Anthony Scemama 2021-03-15 16:03:35 +01:00
parent 52922eca32
commit dad0ebc089
2 changed files with 13 additions and 18 deletions
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5
src/csf/obtain_I_foralpha.irp.f
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@ -61,11 +61,6 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
Idomo = Ialpha(1,2)
Jsomo = psi_configuration(1,1,i)
Jdomo = psi_configuration(1,2,i)
!call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1)
!print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
!call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1)
diffSOMO = IEOR(Isomo,Jsomo)
ndiffSOMO = POPCNT(diffSOMO)
!if(ndiffSOMO .NE. 2 .AND. ndiffSOMO .NE. 0) then

24
src/csf/sigma_vector.irp.f
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@ -986,10 +986,17 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
allocate(idxs_singlesI(max(sze,100)))
allocate(excitationIds_single(2,max(sze,100)))
allocate(excitationTypes_single(max(sze,100)))
!
allocate(alphas_Icfg(N_INT,2,max(sze,100)))
allocate(connectedI_alpha(N_INT,2,max(sze,100)))
allocate(idxs_connectedI_alpha(max(sze,100)))
allocate(excitationIds(2,max(sze,100)))
allocate(excitationTypes(max(sze,100)))
allocate(diagfactors(max(sze,100)))
!!! Single Excitations !!!
!$OMP DO SCHEDULE(dynamic,128)
!$OMP DO SCHEDULE(dynamic,16)
do i=istart_cfg,iend_cfg
! if Seniority_range > 8 then
@ -1104,19 +1111,12 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
nholes -= 1
endif
enddo
enddo
!$OMP END DO
! enddo
! !$OMP END DO
allocate(alphas_Icfg(N_INT,2,max(sze,100)))
allocate(connectedI_alpha(N_INT,2,max(sze,100)))
allocate(idxs_connectedI_alpha(max(sze,100)))
allocate(excitationIds(2,max(sze,100)))
allocate(excitationTypes(max(sze,100)))
allocate(diagfactors(max(sze,100)))
! Loop over all selected configurations
!$OMP DO SCHEDULE(dynamic,128)
do i = istart_cfg,iend_cfg
! !$OMP DO SCHEDULE(dynamic,128)
! do i = istart_cfg,iend_cfg
! if Seniority_range > 8 then
! continue