From 1240b324ce731596f972e901e0bb617c849eac22 Mon Sep 17 00:00:00 2001 From: eginer Date: Fri, 27 Jan 2023 18:01:57 +0100 Subject: [PATCH] corrected big bug introduced before in determinants/fock_diag.irp.f --- src/determinants/fock_diag.irp.f | 34 ++++++++++++++++---------------- 1 file changed, 17 insertions(+), 17 deletions(-) diff --git a/src/determinants/fock_diag.irp.f b/src/determinants/fock_diag.irp.f index c7c951b3..a8ce33b8 100644 --- a/src/determinants/fock_diag.irp.f +++ b/src/determinants/fock_diag.irp.f @@ -33,59 +33,59 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint) ! Occupied MOs do ii=1,elec_alpha_num i = occ(ii,1) - fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_one_e(i,i) - E0 = E0 + mo_bi_ortho_tc_one_e(i,i) + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i) + E0 = E0 + mo_one_e_integrals(i,i) do jj=1,elec_alpha_num j = occ(jj,1) if (i==j) cycle - fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_two_e_jj_anti(i,j) - E0 = E0 + 0.5d0*mo_bi_ortho_tc_two_e_jj_anti(i,j) + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j) + E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j) enddo do jj=1,elec_beta_num j = occ(jj,2) - fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_two_e_jj(i,j) - E0 = E0 + mo_bi_ortho_tc_two_e_jj(i,j) + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j) + E0 = E0 + mo_two_e_integrals_jj(i,j) enddo enddo do ii=1,elec_beta_num i = occ(ii,2) - fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_one_e(i,i) - E0 = E0 + mo_bi_ortho_tc_one_e(i,i) + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i) + E0 = E0 + mo_one_e_integrals(i,i) do jj=1,elec_beta_num j = occ(jj,2) if (i==j) cycle - fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_two_e_jj_anti(i,j) - E0 = E0 + 0.5d0*mo_bi_ortho_tc_two_e_jj_anti(i,j) + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j) + E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j) enddo do jj=1,elec_alpha_num j = occ(jj,1) - fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_two_e_jj(i,j) + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j) enddo enddo ! Virtual MOs do i=1,mo_num if (fock_diag_tmp(1,i) /= 0.d0) cycle - fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_one_e(i,i) + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i) do jj=1,elec_alpha_num j = occ(jj,1) - fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_two_e_jj_anti(i,j) + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j) enddo do jj=1,elec_beta_num j = occ(jj,2) - fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_two_e_jj(i,j) + fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j) enddo enddo do i=1,mo_num if (fock_diag_tmp(2,i) /= 0.d0) cycle - fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_one_e(i,i) + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i) do jj=1,elec_beta_num j = occ(jj,2) - fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_two_e_jj_anti(i,j) + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j) enddo do jj=1,elec_alpha_num j = occ(jj,1) - fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_two_e_jj(i,j) + fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j) enddo enddo