133 lines
3.7 KiB
Fortran
133 lines
3.7 KiB
Fortran
BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_oo, (spin_occ_num,spin_occ_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Curly F in Occupied-Occupied block
|
|
END_DOC
|
|
integer :: i,j,m,n
|
|
integer :: a,b,e,f
|
|
|
|
do i=1,spin_occ_num
|
|
do m=1,spin_occ_num
|
|
if (m /= i) then
|
|
c_spin_fock_matrix_mo_oo(m,i) = spin_fock_matrix_mo_oo(m,i)
|
|
else
|
|
c_spin_fock_matrix_mo_oo(m,i) = 0.d0
|
|
endif
|
|
end do
|
|
end do
|
|
|
|
|
|
do e=1,spin_vir_num
|
|
do i=1,spin_occ_num
|
|
do n=1,spin_occ_num
|
|
do m=1,spin_occ_num
|
|
c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) +&
|
|
OOOV(m,n,i,e) * t1_cc(n,e)
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
call dgemm('N','T', &
|
|
spin_occ_num, spin_occ_num, spin_vir_num, &
|
|
0.5d0, spin_fock_matrix_mo_ov, spin_occ_num, &
|
|
t1_cc, spin_occ_num, &
|
|
1.d0, c_spin_fock_matrix_mo_oo, spin_occ_num)
|
|
|
|
|
|
call dgemm('N','T', &
|
|
spin_occ_num, spin_occ_num, spin_vir_num*spin_occ_num*spin_vir_num,&
|
|
0.5d0, OOVV, spin_occ_num, &
|
|
taus, spin_occ_num, &
|
|
1.d0, c_spin_fock_matrix_mo_oo, spin_occ_num)
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_oo_transp, (spin_occ_num,spin_occ_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Transpose of c_spin_fock_matrix_mo_oo
|
|
END_DOC
|
|
integer :: i,j
|
|
do i=1,spin_occ_num
|
|
do j=1,spin_occ_num
|
|
c_spin_fock_matrix_mo_oo_transp(j,i) = c_spin_fock_matrix_mo_oo(i,j)
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_ov, (spin_occ_num,spin_vir_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Curly F in Occupied-Virtual block
|
|
END_DOC
|
|
|
|
integer :: i,j,m,n
|
|
integer :: a,b,e,f
|
|
|
|
c_spin_fock_matrix_mo_ov(:,:) = spin_fock_matrix_mo_ov(:,:)
|
|
|
|
do m=1,spin_occ_num
|
|
do e=1,spin_vir_num
|
|
|
|
do n=1,spin_occ_num
|
|
do f=1,spin_vir_num
|
|
c_spin_fock_matrix_mo_ov(m,e) = c_spin_fock_matrix_mo_ov(m,e) + t1_cc(n,f)*OOVV(m,n,e,f)
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_vv, (spin_vir_num,spin_vir_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Curly F in Occupied-Virtual block
|
|
END_DOC
|
|
|
|
integer :: i,j,m,n
|
|
integer :: a,b,e,f
|
|
|
|
do a=1,spin_vir_num
|
|
do e=1,spin_vir_num
|
|
|
|
if (a /= e) then
|
|
c_spin_fock_matrix_mo_vv(a,e) = spin_fock_matrix_mo_vv(a,e)
|
|
else
|
|
c_spin_fock_matrix_mo_vv(a,e) = 0.d0
|
|
endif
|
|
|
|
end do
|
|
end do
|
|
|
|
call dgemm('T','N', &
|
|
spin_vir_num, spin_vir_num, spin_occ_num, &
|
|
-0.5d0, t1_cc, size(t1_cc,1), &
|
|
spin_fock_matrix_mo_ov, size(spin_fock_matrix_mo_ov,1), &
|
|
1.d0, c_spin_fock_matrix_mo_vv, size(c_spin_fock_matrix_mo_vv,1))
|
|
|
|
do e=1,spin_vir_num
|
|
do a=1,spin_vir_num
|
|
do f=1,spin_vir_num
|
|
do m=1,spin_occ_num
|
|
c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) + &
|
|
t1_cc(m,f)*OVVV(m,a,f,e)
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
|
|
call dgemm('T','N', &
|
|
spin_vir_num, spin_vir_num, spin_occ_num*spin_occ_num*spin_vir_num,&
|
|
-0.5d0, taus, spin_occ_num*spin_occ_num*spin_vir_num, &
|
|
OOVV, spin_occ_num*spin_occ_num*spin_vir_num, &
|
|
1.d0, c_spin_fock_matrix_mo_vv, spin_vir_num)
|
|
|
|
END_PROVIDER
|
|
|