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