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qp2/src/hartree_fock/hf_energy.irp.f
2019-02-06 16:49:32 +01:00

35 lines
1.2 KiB
Fortran

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