mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-05 05:33:52 +01:00
67 lines
1.4 KiB
Fortran
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
|
|
|
|
! ---
|
|
|