diff --git a/src/csf/obtain_I_foralpha.irp.f b/src/csf/obtain_I_foralpha.irp.f index dbd44f9b..9a67b6ff 100644 --- a/src/csf/obtain_I_foralpha.irp.f +++ b/src/csf/obtain_I_foralpha.irp.f @@ -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 diff --git a/src/csf/sigma_vector.irp.f b/src/csf/sigma_vector.irp.f index 97d5b766..95b4dff6 100644 --- a/src/csf/sigma_vector.irp.f +++ b/src/csf/sigma_vector.irp.f @@ -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 - !$OMP DO SCHEDULE(dynamic,128) - do i = istart_cfg,iend_cfg +! Loop over all selected configurations +! !$OMP DO SCHEDULE(dynamic,128) +! do i = istart_cfg,iend_cfg ! if Seniority_range > 8 then ! continue