From 97bc25183fe82c489df3e6fb73bfd514bb6a3892 Mon Sep 17 00:00:00 2001 From: Yann Garniron Date: Fri, 18 Dec 2015 13:40:03 +0100 Subject: [PATCH] bug in idx_microlist --- plugins/Perturbation/perturbation.template.f | 4 ++-- src/Determinants/filter_connected.irp.f | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/plugins/Perturbation/perturbation.template.f b/plugins/Perturbation/perturbation.template.f index 1c7f4dc4..02d7ecdd 100644 --- a/plugins/Perturbation/perturbation.template.f +++ b/plugins/Perturbation/perturbation.template.f @@ -65,7 +65,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c if(key_mask(1,1) /= 0) then call create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist,Nint) - do i=1,mo_tot_num*2 + do i=0,mo_tot_num*2 do k=1,N_microlist(i) idx_microlist(k,i) = idx_minilist(idx_microlist(k,i)) end do @@ -104,7 +104,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c idx_microlist(N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = idx_microlist(1:N_microlist(smallerlist),smallerlist) end if !if (N_minilist > 23 .and. N_minilist < 500) print *, "***************", N_det_selectors, N_minilist, N_microlist(0), N_microlist(smallerlist), buffer_size - ! call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & +! call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & ! c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist),n_st,microlist(:,:,:,smallerList),idx_microlist(:,smallerlist),N_microlist(smallerlist)) call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist)+N_microlist(0),n_st,microlist(:,:,:,0),idx_microlist(:,0),N_microlist(smallerlist)+N_microlist(0)) diff --git a/src/Determinants/filter_connected.irp.f b/src/Determinants/filter_connected.irp.f index 22a3ec92..3bfa0cae 100644 --- a/src/Determinants/filter_connected.irp.f +++ b/src/Determinants/filter_connected.irp.f @@ -178,11 +178,11 @@ subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_micro N_microlist(0) = N_microlist(0) + 1 idx_microlist(N_microlist(0),0) = i microlist(:,:,N_microlist(0),0) = minilist(:,:,i) - !do j=1,mo_tot_num*2 +! do j=1,mo_tot_num*2 ! N_microlist(j) = N_microlist(j) + 1 ! idx_microlist(N_microlist(j),j) = i ! microlist(:,:,N_microlist(j),j) = minilist(:,:,i) - !end do +! end do else do j=1,n_element(1) nt = list(j,1)