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qp2/src/mo_two_e_ints/core_quantities_erf.irp.f

39 lines
1.1 KiB
Fortran

BEGIN_PROVIDER [double precision, core_energy_erf]
implicit none
BEGIN_DOC
! energy from the core : contains all core-core contributionswith the erf interaction
END_DOC
integer :: i,j,k,l
core_energy_erf = 0.d0
do i = 1, n_core_orb
j = list_core(i)
core_energy_erf += mo_two_e_int_erf_jj(j,j)
do k = i+1, n_core_orb
l = list_core(k)
core_energy_erf += 2.d0 * (2.d0 * mo_two_e_int_erf_jj(j,l) - mo_two_e_int_erf_jj_exchange(j,l))
enddo
enddo
core_energy_erf += nuclear_repulsion
END_PROVIDER
BEGIN_PROVIDER [double precision, core_fock_operator_erf, (mo_num,mo_num)]
implicit none
integer :: i,j,k,l,m,n
double precision :: get_mo_two_e_integral_erf
BEGIN_DOC
! this is the contribution to the Fock operator from the core electrons with the erf interaction
END_DOC
core_fock_operator_erf = 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_erf(j,l) += 2.d0 * get_mo_two_e_integral_erf(j,n,l,n,mo_integrals_erf_map) - get_mo_two_e_integral_erf(j,n,n,l,mo_integrals_erf_map)
enddo
enddo
enddo
END_PROVIDER