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DGEMM in mcscf_fock

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Anthony Scemama 2025-02-06 12:31:31 +01:00
parent 8c7184fb77
commit 4792e86e4d
1 changed files with 74 additions and 44 deletions
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62
src/casscf_cipsi/mcscf_fock.irp.f
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@ -3,8 +3,7 @@ BEGIN_PROVIDER [real*8, Fipq, (mo_num,mo_num) ]
! the inactive Fock matrix, in molecular orbitals ! the inactive Fock matrix, in molecular orbitals
END_DOC END_DOC
implicit none implicit none
integer :: p,q,k,kk,t,tt,u,uu integer :: i,p,q,k,kk,t,tt,u,uu
double precision :: bielec_pxxq_no, bielec_pqxx_no
do q=1,mo_num do q=1,mo_num
do p=1,mo_num do p=1,mo_num
@ -14,16 +13,32 @@ BEGIN_PROVIDER [real*8, Fipq, (mo_num,mo_num) ]
! the inactive Fock matrix ! the inactive Fock matrix
do k=1,n_core_inact_orb do k=1,n_core_inact_orb
kk=list_core_inact(k) kk=list_core_inact_act(k)
do q=1,mo_num ! do q=1,mo_num
do p=1,mo_num ! do p=1,mo_num
Fipq(p,q)+=2.D0*bielec_pqxx_no(p,q,k,k) -bielec_pxxq_no(p,k,k,q) ! do i=1,cholesky_mo_num
end do ! Fipq(p,q) = Fipq(p,q) + 2.d0* cholesky_no_total_transp(i,p,q) * cholesky_no_total_transp(i,kk,kk)
end do ! enddo
! end do
! end do
call dgemm('T','N', mo_num*mo_num, 1, cholesky_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)
! do q=1,mo_num
! do p=1,mo_num
! do i=1,cholesky_mo_num
! Fipq(p,q) = Fipq(p,q) - cholesky_no_total_transp(i,p,kk) * cholesky_no_total_transp(i,kk,q)
! enddo
! end do
! end do
call dgemm('T','N', mo_num, mo_num, cholesky_mo_num, -1.d0, &
cholesky_no_total_transp(1,1,kk), cholesky_mo_num, &
cholesky_no_total_transp(1,kk,1), cholesky_mo_num*mo_num, 1.d0, &
Fipq, mo_num)
end do end do
if (bavard) then if (bavard) then
integer :: i
write(6,*) write(6,*)
write(6,*) ' the diagonal of the inactive effective Fock matrix ' write(6,*) ' the diagonal of the inactive effective Fock matrix '
write(6,'(5(i3,F12.5))') (i,Fipq(i,i),i=1,mo_num) write(6,'(5(i3,F12.5))') (i,Fipq(i,i),i=1,mo_num)
@ -45,19 +60,34 @@ BEGIN_PROVIDER [real*8, Fapq, (mo_num,mo_num) ]
END_DOC END_DOC
implicit none implicit none
integer :: p,q,k,kk,t,tt,u,uu integer :: p,q,k,kk,t,tt,u,uu
double precision :: bielec_pxxq_no, bielec_pqxx_no
Fapq = 0.d0 Fapq = 0.d0
! the active Fock matrix, D0tu is diagonal ! the active Fock matrix, D0tu is diagonal
do t=1,n_act_orb do t=1,n_act_orb
tt=list_act(t) tt=list_act(t)
do q=1,mo_num ! do q=1,mo_num
do p=1,mo_num ! do p=1,mo_num
Fapq(p,q)+=occnum(tt) & ! do i=1,cholesky_mo_num
*(bielec_pqxx_no(p,q,tt,tt)-0.5D0*bielec_pxxq_no(p,tt,tt,q)) ! Fapq(p,q) = Fapq(p,q) + occnum(tt)* cholesky_no_total_transp(i,p,q) * cholesky_no_total_transp(i,tt,tt)
end do ! enddo
end do ! end do
! end do
call dgemm('T','N', mo_num*mo_num, 1, cholesky_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)
! do q=1,mo_num
! do p=1,mo_num
! do i=1,cholesky_mo_num
! Fapq(p,q) = Fapq(p,q) - 0.5d0*occnum(tt)*cholesky_no_total_transp(i,p,tt) * cholesky_no_total_transp(i,tt,q)
! enddo
! end do
! end do
call dgemm('T','N', mo_num, mo_num, cholesky_mo_num, -0.5d0*occnum(tt), &
cholesky_no_total_transp(1,1,tt), cholesky_mo_num, &
cholesky_no_total_transp(1,tt,1), cholesky_mo_num*mo_num, 1.d0, &
Fapq, mo_num)
end do end do
if (bavard) then if (bavard) then