mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-11-07 14:43:41 +01:00
121 lines
3.1 KiB
Fortran
121 lines
3.1 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 m=1,spin_occ_num
|
|
do i=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
|
|
|
|
do e=1,spin_vir_num
|
|
c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) + 0.5d0*t1_cc(i,e)*spin_fock_matrix_mo_ov(m,e)
|
|
end do
|
|
|
|
do e=1,spin_vir_num
|
|
do n=1,spin_occ_num
|
|
c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) + t1_cc(n,e)*OOOV(m,n,i,e)
|
|
end do
|
|
end do
|
|
|
|
do e=1,spin_vir_num
|
|
do n=1,spin_occ_num
|
|
do f=1,spin_vir_num
|
|
c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) + 0.5d0*taus(i,n,e,f)*OOVV(m,n,e,f)
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
|
|
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
|
|
|
|
do m=1,spin_occ_num
|
|
c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) - 0.5d0*t1_cc(m,a)*spin_fock_matrix_mo_ov(m,e)
|
|
end do
|
|
|
|
do m=1,spin_occ_num
|
|
do f=1,spin_vir_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
|
|
|
|
do m=1,spin_occ_num
|
|
do n=1,spin_occ_num
|
|
do f=1,spin_vir_num
|
|
c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) - 0.5d0*taus(m,n,a,f)*OOVV(m,n,e,f)
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
END_PROVIDER
|
|
|