mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-13 09:34:02 +01:00
36 lines
1.2 KiB
Fortran
36 lines
1.2 KiB
Fortran
subroutine give_2h2p(contrib_2h2p)
|
|
implicit none
|
|
double precision, intent(out) :: contrib_2h2p(N_states)
|
|
integer :: i,j,k,l,m
|
|
integer :: iorb,jorb,korb,lorb
|
|
|
|
double precision :: get_mo_bielec_integral
|
|
double precision :: direct_int,exchange_int
|
|
double precision :: numerator,denominator(N_states)
|
|
|
|
contrib_2h2p = 0.d0
|
|
do i = 1, n_inact_orb
|
|
iorb = list_inact(i)
|
|
do j = 1, n_inact_orb
|
|
jorb = list_inact(j)
|
|
do k = 1, n_virt_orb
|
|
korb = list_virt(k)
|
|
do l = 1, n_virt_orb
|
|
lorb = list_virt(l)
|
|
direct_int = get_mo_bielec_integral(iorb,jorb,korb,lorb ,mo_integrals_map)
|
|
exchange_int = get_mo_bielec_integral(iorb,jorb,lorb,korb ,mo_integrals_map)
|
|
numerator = 3.d0 * direct_int*direct_int + exchange_int*exchange_int -2.d0 * exchange_int * direct_int
|
|
do m = 1, N_states
|
|
denominator(m) = fock_core_inactive_total_spin_trace(iorb,m) + fock_core_inactive_total_spin_trace(jorb,m) &
|
|
-fock_virt_total_spin_trace(korb,m) - fock_virt_total_spin_trace(lorb,m)
|
|
contrib_2h2p(m) += numerator / denominator(m)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
contrib_2h2p = contrib_2h2p*0.5d0
|
|
|
|
end
|
|
|