mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-16 17:35:42 +02:00
33 lines
920 B
Fortran
33 lines
920 B
Fortran
BEGIN_PROVIDER [double precision, core_energy]
|
|
implicit none
|
|
integer :: i,j,k,l
|
|
core_energy = 0.d0
|
|
do i = 1, n_core_orb
|
|
j = list_core(i)
|
|
core_energy += 2.d0 * mo_mono_elec_integral(j,j) + mo_bielec_integral_jj(j,j)
|
|
do k = i+1, n_core_orb
|
|
l = list_core(k)
|
|
core_energy += 2.d0 * (2.d0 * mo_bielec_integral_jj(j,l) - mo_bielec_integral_jj_exchange(j,l))
|
|
enddo
|
|
enddo
|
|
core_energy += nuclear_repulsion
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, core_fock_operator, (mo_tot_num,mo_tot_num)]
|
|
implicit none
|
|
integer :: i,j,k,l,m,n
|
|
double precision :: get_mo_bielec_integral
|
|
core_fock_operator = 0.d0
|
|
do i = 1, n_act_orb
|
|
j = list_act(i)
|
|
do k = 1, n_act_orb
|
|
l = list_act(k)
|
|
do m = 1, n_core_orb
|
|
n = list_core(m)
|
|
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)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|