9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-04 04:23:39 +01:00
qp2/src/kohn_sham_rs/rs_ks_energy.irp.f

43 lines
1.8 KiB
Fortran
Raw Normal View History

2019-01-25 11:39:31 +01:00
BEGIN_PROVIDER [ double precision, RS_KS_energy ]
&BEGIN_PROVIDER [ double precision, two_e_energy]
&BEGIN_PROVIDER [ double precision, one_e_energy]
&BEGIN_PROVIDER [ double precision, Fock_matrix_energy]
&BEGIN_PROVIDER [ double precision, trace_potential_xc ]
implicit none
BEGIN_DOC
! Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
END_DOC
RS_KS_energy = nuclear_repulsion
integer :: i,j
double precision :: accu_mono,accu_fock
one_e_energy = 0.d0
two_e_energy = 0.d0
Fock_matrix_energy = 0.d0
trace_potential_xc = 0.d0
do j=1,ao_num
do i=1,ao_num
Fock_matrix_energy += Fock_matrix_ao_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) + &
Fock_matrix_ao_beta(i,j) * SCF_density_matrix_ao_beta(i,j)
two_e_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) )
one_e_energy += ao_one_e_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
trace_potential_xc += ao_potential_alpha_xc(i,j) * SCF_density_matrix_ao_alpha(i,j) + ao_potential_beta_xc(i,j) * SCF_density_matrix_ao_beta (i,j)
enddo
enddo
RS_KS_energy += e_exchange_dft + e_correlation_dft + one_e_energy + two_e_energy
END_PROVIDER
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 - 1/2 trace of the V_xc potential
END_DOC
extra_e_contrib_density = e_exchange_dft + e_correlation_dft - 0.5d0 * trace_potential_xc
END_PROVIDER