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qp2/plugins/local/tc_scf/tc_scf_energy.irp.f

72 lines
2.1 KiB
Fortran

BEGIN_PROVIDER [ double precision, TC_HF_energy ]
&BEGIN_PROVIDER [ double precision, TC_HF_one_e_energy]
&BEGIN_PROVIDER [ double precision, TC_HF_two_e_energy]
BEGIN_DOC
! TC Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
END_DOC
implicit none
integer :: i, j
double precision :: t0, t1
!print*, ' Providing TC energy ...'
!call wall_time(t0)
PROVIDE mo_l_coef mo_r_coef
PROVIDE two_e_tc_non_hermit_integral_alpha two_e_tc_non_hermit_integral_beta
TC_HF_energy = nuclear_repulsion
TC_HF_one_e_energy = 0.d0
TC_HF_two_e_energy = 0.d0
do j = 1, ao_num
do i = 1, ao_num
TC_HF_two_e_energy += 0.5d0 * ( two_e_tc_non_hermit_integral_alpha(i,j) * TCSCF_density_matrix_ao_alpha(i,j) &
+ two_e_tc_non_hermit_integral_beta (i,j) * TCSCF_density_matrix_ao_beta (i,j) )
TC_HF_one_e_energy += ao_one_e_integrals_tc_tot(i,j) &
* (TCSCF_density_matrix_ao_alpha(i,j) + TCSCF_density_matrix_ao_beta (i,j) )
enddo
enddo
TC_HF_energy += TC_HF_one_e_energy + TC_HF_two_e_energy
TC_HF_energy += diag_three_elem_hf
!call wall_time(t1)
!print*, ' Wall time for TC energy=', t1-t0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, VARTC_HF_energy]
&BEGIN_PROVIDER [ double precision, VARTC_HF_one_e_energy]
&BEGIN_PROVIDER [ double precision, VARTC_HF_two_e_energy]
implicit none
integer :: i, j
PROVIDE mo_r_coef
VARTC_HF_energy = nuclear_repulsion
VARTC_HF_one_e_energy = 0.d0
VARTC_HF_two_e_energy = 0.d0
do j = 1, ao_num
do i = 1, ao_num
VARTC_HF_two_e_energy += 0.5d0 * ( two_e_vartc_integral_alpha(i,j) * TCSCF_density_matrix_ao_alpha(i,j) &
+ two_e_vartc_integral_beta (i,j) * TCSCF_density_matrix_ao_beta (i,j) )
VARTC_HF_one_e_energy += ao_one_e_integrals_tc_tot(i,j) &
* (TCSCF_density_matrix_ao_alpha(i,j) + TCSCF_density_matrix_ao_beta (i,j) )
enddo
enddo
VARTC_HF_energy += VARTC_HF_one_e_energy + VARTC_HF_two_e_energy
VARTC_HF_energy += diag_three_elem_hf
END_PROVIDER
! ---