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