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DGEMV in mcscf_fock

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Anthony Scemama 2025-02-06 12:52:33 +01:00
parent 4792e86e4d
commit 077f32836b
1 changed files with 8 additions and 7 deletions
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15
src/casscf_cipsi/mcscf_fock.irp.f
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@ -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