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