From 077f32836b294f4c17d340a48528e1fa2082b9da Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 6 Feb 2025 12:52:33 +0100 Subject: [PATCH] DGEMV in mcscf_fock --- src/casscf_cipsi/mcscf_fock.irp.f | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/src/casscf_cipsi/mcscf_fock.irp.f b/src/casscf_cipsi/mcscf_fock.irp.f index 738dee2c..87cc062c 100644 --- a/src/casscf_cipsi/mcscf_fock.irp.f +++ b/src/casscf_cipsi/mcscf_fock.irp.f @@ -13,7 +13,7 @@ BEGIN_PROVIDER [real*8, Fipq, (mo_num,mo_num) ] ! the inactive Fock matrix do k=1,n_core_inact_orb - kk=list_core_inact_act(k) + kk=list_core_inact(k) ! do q=1,mo_num ! do p=1,mo_num ! do i=1,cholesky_mo_num @@ -21,10 +21,11 @@ BEGIN_PROVIDER [real*8, Fipq, (mo_num,mo_num) ] ! enddo ! end do ! end do - call dgemm('T','N', mo_num*mo_num, 1, cholesky_mo_num, 2.d0, & + call dgemv('T', cholesky_mo_num, mo_num*mo_num, 2.d0, & cholesky_no_total_transp, cholesky_mo_num, & - cholesky_no_total_transp(1,kk,kk), cholesky_mo_num, 1.d0, & - Fipq, mo_num*mo_num) + cholesky_no_total_transp(1,kk,kk), 1, 1.d0, & + Fipq, 1) + ! do q=1,mo_num ! do p=1,mo_num ! do i=1,cholesky_mo_num @@ -73,10 +74,10 @@ BEGIN_PROVIDER [real*8, Fapq, (mo_num,mo_num) ] ! enddo ! end do ! end do - call dgemm('T','N', mo_num*mo_num, 1, cholesky_mo_num, occnum(tt), & + call dgemv('T', cholesky_mo_num, mo_num*mo_num, occnum(tt), & cholesky_no_total_transp, cholesky_mo_num, & - cholesky_no_total_transp(1,tt,tt), cholesky_mo_num, 1.d0, & - Fapq, mo_num*mo_num) + cholesky_no_total_transp(1,tt,tt), 1, 1.d0, & + Fapq, 1) ! do q=1,mo_num ! do p=1,mo_num ! do i=1,cholesky_mo_num