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https://github.com/LCPQ/quantum_package
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33 lines
920 B
Fortran
33 lines
920 B
Fortran
BEGIN_PROVIDER [double precision, core_energy]
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implicit none
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integer :: i,j,k,l
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core_energy = 0.d0
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do i = 1, n_core_orb
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j = list_core(i)
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core_energy += 2.d0 * mo_mono_elec_integral(j,j) + mo_bielec_integral_jj(j,j)
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do k = i+1, n_core_orb
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l = list_core(k)
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core_energy += 2.d0 * (2.d0 * mo_bielec_integral_jj(j,l) - mo_bielec_integral_jj_exchange(j,l))
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enddo
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enddo
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core_energy += nuclear_repulsion
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END_PROVIDER
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BEGIN_PROVIDER [double precision, core_fock_operator, (mo_tot_num,mo_tot_num)]
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implicit none
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integer :: i,j,k,l,m,n
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double precision :: get_mo_bielec_integral
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core_fock_operator = 0.d0
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do i = 1, n_act_orb
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j = list_act(i)
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do k = 1, n_act_orb
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l = list_act(k)
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do m = 1, n_core_orb
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n = list_core(m)
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core_fock_operator(j,l) += 2.d0 * get_mo_bielec_integral(j,n,l,n,mo_integrals_map) - get_mo_bielec_integral(j,n,n,l,mo_integrals_map)
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enddo
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enddo
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enddo
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END_PROVIDER
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