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https://github.com/QuantumPackage/qp2.git
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81 lines
1.8 KiB
Fortran
81 lines
1.8 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, tcscf_energy_3e_naive]
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implicit none
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integer :: i, j, k
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integer :: neu, ned, D(elec_num)
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integer :: ii, jj, kk
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integer :: si, sj, sk
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double precision :: I_ijk, I_jki, I_kij, I_jik, I_ikj, I_kji
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double precision :: I_tot
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PROVIDE mo_l_coef mo_r_coef
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neu = elec_alpha_num
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ned = elec_beta_num
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if (neu > 0) D(1:neu) = [(2*i-1, i = 1, neu)]
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if (ned > 0) D(neu+1:neu+ned) = [(2*i, i = 1, ned)]
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!print*, "D = "
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!do i = 1, elec_num
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! ii = (D(i) - 1) / 2 + 1
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! si = mod(D(i), 2)
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! print*, i, D(i), ii, si
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!enddo
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tcscf_energy_3e_naive = 0.d0
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do i = 1, elec_num - 2
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ii = (D(i) - 1) / 2 + 1
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si = mod(D(i), 2)
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do j = i + 1, elec_num - 1
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jj = (D(j) - 1) / 2 + 1
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sj = mod(D(j), 2)
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do k = j + 1, elec_num
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kk = (D(k) - 1) / 2 + 1
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sk = mod(D(k), 2)
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call give_integrals_3_body_bi_ort(ii, jj, kk, ii, jj, kk, I_ijk)
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I_tot = I_ijk
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if(sj==si .and. sk==sj) then
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call give_integrals_3_body_bi_ort(ii, jj, kk, jj, kk, ii, I_jki)
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I_tot += I_jki
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endif
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if(sk==si .and. si==sj) then
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call give_integrals_3_body_bi_ort(ii, jj, kk, kk, ii, jj, I_kij)
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I_tot += I_kij
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endif
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if(sj==si) then
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call give_integrals_3_body_bi_ort(ii, jj, kk, jj, ii, kk, I_jik)
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I_tot -= I_jik
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endif
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if(sk==sj) then
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call give_integrals_3_body_bi_ort(ii, jj, kk, ii, kk, jj, I_ikj)
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I_tot -= I_ikj
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endif
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if(sk==si) then
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call give_integrals_3_body_bi_ort(ii, jj, kk, kk, jj, ii, I_kji)
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I_tot -= I_kji
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endif
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tcscf_energy_3e_naive += I_tot
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enddo
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enddo
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enddo
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tcscf_energy_3e_naive = -tcscf_energy_3e_naive
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END_PROVIDER
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! ---
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