From 05df77ddb82606102278f052b5e7b98b287e8ad6 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 2 Jul 2019 23:30:36 +0200 Subject: [PATCH] Fixed previous commit --- src/bitmask/core_inact_act_virt.irp.f | 16 ++++++++++++ src/casscf/bielec.irp.f | 8 +++--- src/selectors_full/selectors.irp.f | 35 +++++++-------------------- 3 files changed, 29 insertions(+), 30 deletions(-) diff --git a/src/bitmask/core_inact_act_virt.irp.f b/src/bitmask/core_inact_act_virt.irp.f index ae17fc67..ff7ee2de 100644 --- a/src/bitmask/core_inact_act_virt.irp.f +++ b/src/bitmask/core_inact_act_virt.irp.f @@ -228,6 +228,8 @@ END_PROVIDER list_core_reverse(i) = n endif enddo + print *, 'Core MOs:' + print *, list_core(1:n_core_orb) END_PROVIDER @@ -249,6 +251,8 @@ END_PROVIDER list_inact_reverse(i) = n endif enddo + print *, 'Inactive MOs:' + print *, list_inact(1:n_inact_orb) END_PROVIDER @@ -270,6 +274,8 @@ END_PROVIDER list_virt_reverse(i) = n endif enddo + print *, 'Virtual MOs:' + print *, list_virt(1:n_virt_orb) END_PROVIDER @@ -291,6 +297,8 @@ END_PROVIDER list_del_reverse(i) = n endif enddo + print *, 'Deleted MOs:' + print *, list_del(1:n_del_orb) END_PROVIDER @@ -312,6 +320,8 @@ END_PROVIDER list_act_reverse(i) = n endif enddo + print *, 'Active MOs:' + print *, list_act(1:n_act_orb) END_PROVIDER @@ -330,6 +340,8 @@ END_PROVIDER do i = 1, n_core_inact_orb list_core_inact_reverse(list_core_inact(i)) = i enddo + print *, 'Core and Inactive MOs:' + print *, list_core_inact(1:n_core_inact_orb) END_PROVIDER @@ -346,6 +358,8 @@ END_PROVIDER do i = 1, n_core_inact_act_orb list_core_inact_act_reverse(list_core_inact_act(i)) = i enddo + print *, 'Core, Inactive and Active MOs:' + print *, list_core_inact_act(1:n_core_inact_act_orb) END_PROVIDER @@ -362,5 +376,7 @@ END_PROVIDER do i = 1, n_inact_act_orb list_inact_act_reverse(list_inact_act(i)) = i enddo + print *, 'Inactive and Active MOs:' + print *, list_inact_act(1:n_inact_act_orb) END_PROVIDER diff --git a/src/casscf/bielec.irp.f b/src/casscf/bielec.irp.f index e1ff305c..73c4cea7 100644 --- a/src/casscf/bielec.irp.f +++ b/src/casscf/bielec.irp.f @@ -10,9 +10,9 @@ BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_orb+n_act_orb, bielec_PQxx = 0.d0 do i=1,n_core_inact_orb - ii=list_core(i) + ii=list_core_inact(i) do j=i,n_core_inact_orb - jj=list_core(j) + jj=list_core_inact(j) call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j),mo_integrals_map) bielec_PQxx(:,:,j,i)=bielec_PQxx(:,:,i,j) end do @@ -56,9 +56,9 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_orb+n_act_orb,n_core_i bielec_PxxQ = 0.d0 do i=1,n_core_inact_orb - ii=list_core(i) + ii=list_core_inact(i) do j=i,n_core_inact_orb - jj=list_core(j) + jj=list_core_inact(j) call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map) do p=1,mo_num do q=1,mo_num diff --git a/src/selectors_full/selectors.irp.f b/src/selectors_full/selectors.irp.f index 4e14d65a..0531f731 100644 --- a/src/selectors_full/selectors.irp.f +++ b/src/selectors_full/selectors.irp.f @@ -38,35 +38,18 @@ END_PROVIDER END_DOC integer :: i,k -! if (threshold_selectors == 1.d0) then -! -! do i=1,N_det_selectors -! do k=1,N_int -! psi_selectors(k,1,i) = psi_det(k,1,i) -! psi_selectors(k,2,i) = psi_det(k,2,i) -! enddo -! enddo -! do k=1,N_states -! do i=1,N_det_selectors -! psi_selectors_coef(i,k) = psi_coef(i,k) -! enddo -! enddo -! -! else - + do i=1,N_det_selectors + do k=1,N_int + psi_selectors(k,1,i) = psi_det_sorted(k,1,i) + psi_selectors(k,2,i) = psi_det_sorted(k,2,i) + enddo + enddo + do k=1,N_states do i=1,N_det_selectors - do k=1,N_int - psi_selectors(k,1,i) = psi_det_sorted(k,1,i) - psi_selectors(k,2,i) = psi_det_sorted(k,2,i) - enddo - enddo - do k=1,N_states - do i=1,N_det_selectors - psi_selectors_coef(i,k) = psi_coef_sorted(i,k) - enddo + psi_selectors_coef(i,k) = psi_coef_sorted(i,k) enddo + enddo -! endif END_PROVIDER