From 6b597c5ceeb7ccb12e32f477c36989c957c7189a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 6 Feb 2025 11:49:42 +0100 Subject: [PATCH] Optimization in CASSCF --- src/casscf_cipsi/chol_bielec.irp.f | 18 ++++++++++++++---- 1 file changed, 14 insertions(+), 4 deletions(-) diff --git a/src/casscf_cipsi/chol_bielec.irp.f b/src/casscf_cipsi/chol_bielec.irp.f index f69832c1..a22ad7f3 100644 --- a/src/casscf_cipsi/chol_bielec.irp.f +++ b/src/casscf_cipsi/chol_bielec.irp.f @@ -191,10 +191,15 @@ double precision function bielec_PQxx_no(i_mo, j_mo, i_ca, j_ca) END_DOC integer, intent(in) :: i_ca, j_ca, i_mo, j_mo integer :: ii_ca, jj_ca - double precision :: bielec_no_basis ii_ca = list_core_inact_act(i_ca) jj_ca = list_core_inact_act(j_ca) - bielec_PQxx_no = bielec_no_basis(i_mo,j_mo,ii_ca,jj_ca) +! double precision :: bielec_no_basis +! bielec_PQxx_no = bielec_no_basis(i_mo,j_mo,ii_ca,jj_ca) + integer :: i + bielec_PQxx_no = 0.d0 + do i = 1, cholesky_mo_num + bielec_PQxx_no = bielec_PQxx_no + cholesky_no_total_transp(i,i_mo, j_mo) * cholesky_no_total_transp(i,ii_ca,jj_ca) + enddo end double precision function bielec_PxxQ_no(i_mo, j_ca, i_ca, j_mo) @@ -206,10 +211,15 @@ double precision function bielec_PxxQ_no(i_mo, j_ca, i_ca, j_mo) END_DOC integer, intent(in) :: i_ca, j_ca, i_mo, j_mo integer :: ii_ca, jj_ca - double precision :: bielec_no_basis ii_ca = list_core_inact_act(i_ca) jj_ca = list_core_inact_act(j_ca) - bielec_PxxQ_no = bielec_no_basis(i_mo, jj_ca, ii_ca, j_mo) + double precision :: bielec_no_basis +! bielec_PxxQ_no = bielec_no_basis(i_mo, jj_ca, ii_ca, j_mo) + integer :: i + bielec_PxxQ_no = 0.d0 + do i = 1, cholesky_mo_num + bielec_PxxQ_no = bielec_PxxQ_no + cholesky_no_total_transp(i,i_mo, jj_ca) * cholesky_no_total_transp(i,ii_ca,j_mo) + enddo end