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QuantumPackage/plugins/local/bi_ort_ints/no_dressing_energy.irp.f

67 lines
1.4 KiB
Fortran

! ---
BEGIN_PROVIDER [double precision, energy_1e_noL_HF]
implicit none
integer :: i
PROVIDE mo_bi_ortho_tc_one_e
energy_1e_noL_HF = 0.d0
do i = 1, elec_beta_num
energy_1e_noL_HF += mo_bi_ortho_tc_one_e(i,i)
enddo
do i = 1, elec_alpha_num
energy_1e_noL_HF += mo_bi_ortho_tc_one_e(i,i)
enddo
print*, "energy_1e_noL_HF = ", energy_1e_noL_HF
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, energy_2e_noL_HF]
implicit none
integer :: i, j
PROVIDE mo_bi_ortho_tc_two_e
energy_2e_noL_HF = 0.d0
! down-down & down-down
do i = 1, elec_beta_num
do j = 1, elec_beta_num
energy_2e_noL_HF += (mo_bi_ortho_tc_two_e(i,j,i,j) - mo_bi_ortho_tc_two_e(j,i,i,j))
enddo
enddo
! down-down & up-up
do i = 1, elec_beta_num
do j = 1, elec_alpha_num
energy_2e_noL_HF += mo_bi_ortho_tc_two_e(i,j,i,j)
enddo
enddo
! up-up & down-down
do i = 1, elec_alpha_num
do j = 1, elec_beta_num
energy_2e_noL_HF += mo_bi_ortho_tc_two_e(i,j,i,j)
enddo
enddo
! up-up & up-up
do i = 1, elec_alpha_num
do j = 1, elec_alpha_num
energy_2e_noL_HF += (mo_bi_ortho_tc_two_e(i,j,i,j) - mo_bi_ortho_tc_two_e(j,i,i,j))
enddo
enddo
! 0.5 x is in the Slater-Condon rules and not in the integrals
energy_2e_noL_HF = 0.5d0 * energy_2e_noL_HF
print*, "energy_2e_noL_HF = ", energy_2e_noL_HF
END_PROVIDER
! ---