From 93a4412f0cfdef924c8141d56e9693fa0836a4cd Mon Sep 17 00:00:00 2001 From: v1j4y Date: Tue, 9 Feb 2021 02:31:59 +0100 Subject: [PATCH] Fixed bug in calculating indices for mono-CFGs. #143. --- .../configuration_CI_sigma_helpers.irp.f | 22 +++++++++---------- .../configuration_CI_sigma_helpers.org | 22 +++++++++---------- 2 files changed, 20 insertions(+), 24 deletions(-) diff --git a/src/determinants/configuration_CI_sigma_helpers.irp.f b/src/determinants/configuration_CI_sigma_helpers.irp.f index a7cfaf2b..905470ca 100644 --- a/src/determinants/configuration_CI_sigma_helpers.irp.f +++ b/src/determinants/configuration_CI_sigma_helpers.irp.f @@ -274,9 +274,9 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI 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) + !print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration + !call debug_spindet(Jsomo,1) + !call debug_spindet(Jdomo,1) diffSOMO = IEOR(Isomo,Jsomo) diffDOMO = IEOR(Idomo,Jdomo) ndiffSOMO = POPCNT(diffSOMO) @@ -330,15 +330,13 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI end select starti = psi_config_data(i,1) endi = psi_config_data(i,2) -! do k=starti,endi - nconnectedI += 1 - connectedI(:,:,nconnectedI) = psi_configuration(:,:,i) - idxs_connectedI(nconnectedI)=starti - excitationIds(1,nconnectedI)=p - excitationIds(2,nconnectedI)=q - excitationTypes(nconnectedI) = extyp -! enddo - print *,"------ > output p,q in obt=",p,q + nconnectedI += 1 + connectedI(:,:,nconnectedI) = psi_configuration(:,:,i) + idxs_connectedI(nconnectedI)=starti + excitationIds(1,nconnectedI)=p + excitationIds(2,nconnectedI)=q + excitationTypes(nconnectedI) = extyp + !print *,"------ > output p,q in obt=",p,q endif end do diff --git a/src/determinants/configuration_CI_sigma_helpers.org b/src/determinants/configuration_CI_sigma_helpers.org index 180c5e14..fc72077f 100644 --- a/src/determinants/configuration_CI_sigma_helpers.org +++ b/src/determinants/configuration_CI_sigma_helpers.org @@ -299,9 +299,9 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI 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) + !print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration + !call debug_spindet(Jsomo,1) + !call debug_spindet(Jdomo,1) diffSOMO = IEOR(Isomo,Jsomo) diffDOMO = IEOR(Idomo,Jdomo) ndiffSOMO = POPCNT(diffSOMO) @@ -355,15 +355,13 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI end select starti = psi_config_data(i,1) endi = psi_config_data(i,2) -! do k=starti,endi - nconnectedI += 1 - connectedI(:,:,nconnectedI) = psi_configuration(:,:,i) - idxs_connectedI(nconnectedI)=starti - excitationIds(1,nconnectedI)=p - excitationIds(2,nconnectedI)=q - excitationTypes(nconnectedI) = extyp -! enddo - print *,"------ > output p,q in obt=",p,q + nconnectedI += 1 + connectedI(:,:,nconnectedI) = psi_configuration(:,:,i) + idxs_connectedI(nconnectedI)=starti + excitationIds(1,nconnectedI)=p + excitationIds(2,nconnectedI)=q + excitationTypes(nconnectedI) = extyp + !print *,"------ > output p,q in obt=",p,q endif end do