154 lines
3.3 KiB
Fortran
154 lines
3.3 KiB
Fortran
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! ---
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double precision function bi_ortho_mo_coul_ints(l, k, j, i)
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BEGIN_DOC
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!
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! < mo^L_k mo^L_l | 1/r12 | mo^R_i mo^R_j >
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!
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END_DOC
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implicit none
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integer, intent(in) :: i, j, k, l
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integer :: m, n, p, q
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bi_ortho_mo_coul_ints = 0.d0
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do m = 1, ao_num
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do p = 1, ao_num
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do n = 1, ao_num
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do q = 1, ao_num
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! p1h1p2h2 l1 l2 r1 r2
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bi_ortho_mo_coul_ints += ao_two_e_coul(n,q,m,p) * mo_l_coef(m,l) * mo_l_coef(n,k) * mo_r_coef(p,j) * mo_r_coef(q,i)
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enddo
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enddo
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enddo
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enddo
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end function bi_ortho_mo_coul_ints
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! ---
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! TODO :: transform into DEGEMM
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BEGIN_PROVIDER [double precision, mo_bi_ortho_coul_e_chemist, (mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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!
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! mo_bi_ortho_coul_e_chemist(k,i,l,j) = < k l | 1/r12 | i j > where i,j are right MOs and k,l are left MOs
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!
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END_DOC
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implicit none
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integer :: i, j, k, l, m, n, p, q
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double precision, allocatable :: mo_tmp_1(:,:,:,:), mo_tmp_2(:,:,:,:)
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allocate(mo_tmp_1(mo_num,ao_num,ao_num,ao_num))
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mo_tmp_1 = 0.d0
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do m = 1, ao_num
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do p = 1, ao_num
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do n = 1, ao_num
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do q = 1, ao_num
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do k = 1, mo_num
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! (k n|p m) = sum_q c_qk * (q n|p m)
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mo_tmp_1(k,n,p,m) += mo_l_coef_transp(k,q) * ao_two_e_coul(q,n,p,m)
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enddo
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enddo
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enddo
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enddo
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enddo
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allocate(mo_tmp_2(mo_num,mo_num,ao_num,ao_num))
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mo_tmp_2 = 0.d0
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do m = 1, ao_num
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do p = 1, ao_num
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do n = 1, ao_num
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do i = 1, mo_num
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do k = 1, mo_num
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! (k i|p m) = sum_n c_ni * (k n|p m)
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mo_tmp_2(k,i,p,m) += mo_r_coef_transp(i,n) * mo_tmp_1(k,n,p,m)
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enddo
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enddo
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enddo
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enddo
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enddo
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deallocate(mo_tmp_1)
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allocate(mo_tmp_1(mo_num,mo_num,mo_num,ao_num))
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mo_tmp_1 = 0.d0
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do m = 1, ao_num
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do p = 1, ao_num
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do l = 1, mo_num
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do i = 1, mo_num
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do k = 1, mo_num
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mo_tmp_1(k,i,l,m) += mo_l_coef_transp(l,p) * mo_tmp_2(k,i,p,m)
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enddo
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enddo
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enddo
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enddo
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enddo
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deallocate(mo_tmp_2)
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mo_bi_ortho_coul_e_chemist = 0.d0
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do m = 1, ao_num
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do j = 1, mo_num
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do l = 1, mo_num
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do i = 1, mo_num
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do k = 1, mo_num
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mo_bi_ortho_coul_e_chemist(k,i,l,j) += mo_r_coef_transp(j,m) * mo_tmp_1(k,i,l,m)
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enddo
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enddo
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enddo
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enddo
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enddo
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deallocate(mo_tmp_1)
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, mo_bi_ortho_coul_e, (mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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!
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! mo_bi_ortho_coul_e(k,l,i,j) = < k l | 1/r12 | i j > where i,j are right MOs and k,l are left MOs
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!
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END_DOC
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implicit none
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integer :: i, j, k, l
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do j = 1, mo_num
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do i = 1, mo_num
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do l = 1, mo_num
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do k = 1, mo_num
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! < k l | V12 | i j > (k i|l j)
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mo_bi_ortho_coul_e(k,l,i,j) = mo_bi_ortho_coul_e_chemist(k,i,l,j)
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, mo_bi_ortho_one_e, (mo_num, mo_num)]
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BEGIN_DOC
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!
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! mo_bi_ortho_one_e(k,i) = < MO^L_k | h_c | MO^R_i >
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!
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END_DOC
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implicit none
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call ao_to_mo_bi_ortho(ao_one_e_integrals, ao_num, mo_bi_ortho_one_e , mo_num)
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END_PROVIDER
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! ---
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