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bug in idx_microlist

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This commit is contained in:
Yann Garniron 2015-12-18 13:40:03 +01:00
parent 3fd6e3c83b
commit 97bc25183f
2 changed files with 4 additions and 4 deletions
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4
plugins/Perturbation/perturbation.template.f
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@ -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))

4
src/Determinants/filter_connected.irp.f
View File

@ -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)