BEGIN_PROVIDER [double precision, extra_e_contrib_density] implicit none BEGIN_DOC ! Extra contribution to the SCF energy coming from the density. ! ! For a Hartree-Fock calculation: extra_e_contrib_density = 0 ! ! For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential END_DOC extra_e_contrib_density = 0.D0 END_PROVIDER BEGIN_PROVIDER [ double precision, HF_energy] &BEGIN_PROVIDER [ double precision, HF_two_electron_energy] &BEGIN_PROVIDER [ double precision, HF_one_electron_energy] implicit none BEGIN_DOC ! Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components. END_DOC integer :: i,j HF_energy = nuclear_repulsion HF_two_electron_energy = 0.d0 HF_one_electron_energy = 0.d0 do j=1,ao_num do i=1,ao_num HF_two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) & +ao_two_e_integral_beta(i,j) * SCF_density_matrix_ao_beta(i,j) ) HF_one_electron_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) ) enddo enddo HF_energy += HF_two_electron_energy + HF_one_electron_energy END_PROVIDER