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