2023-02-06 19:00:35 +01:00
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! ---
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BEGIN_PROVIDER [double precision, ao_non_hermit_term_chemist, (ao_num, ao_num, ao_num, ao_num)]
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BEGIN_DOC
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! 1 1 2 2 1 2 1 2
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!
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! ao_non_hermit_term_chemist(k,i,l,j) = < k l | [erf( mu r12) - 1] d/d_r12 | i j > on the AO basis
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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, ipoint, m
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double precision :: weight1, r(3)
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double precision :: wall1, wall0
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double precision, allocatable :: b_mat(:,:,:,:), ac_mat(:,:,:,:)
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2023-04-21 20:50:00 +02:00
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print*, ' providing ao_non_hermit_term_chemist ...'
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call wall_time(wall0)
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2023-02-06 19:00:35 +01:00
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provide v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
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allocate(b_mat(n_points_final_grid,ao_num,ao_num,3), ac_mat(ao_num,ao_num,ao_num,ao_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,k,m,ipoint,r,weight1) &
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!$OMP SHARED (aos_in_r_array_transp,aos_grad_in_r_array_transp_bis,b_mat)&
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!$OMP SHARED (ao_num,n_points_final_grid,final_grid_points,final_weight_at_r_vector)
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!$OMP DO SCHEDULE (static)
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do m = 1, 3
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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weight1 = final_weight_at_r_vector(ipoint)
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b_mat(ipoint,k,i,m) = 0.5d0 * aos_in_r_array_transp(ipoint,k) * r(m) * weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,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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!$OMP END DO
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!$OMP END PARALLEL
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! (A) b_mat(ipoint,k,i,m) X v_ij_erf_rk_cst_mu(j,l,r1)
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! 1/2 \int dr1 x1 phi_k(1) d/dx1 phi_i(1) \int dr2 (1 - erf(mu_r12))/r12 phi_j(2) phi_l(2)
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ac_mat = 0.d0
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do m = 1, 3
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! A B^T dim(A,1) dim(B,2) dim(A,2) alpha * A LDA
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, v_ij_erf_rk_cst_mu(1,1,1), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
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, 1.d0, ac_mat, ao_num*ao_num)
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enddo
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,k,m,ipoint,weight1) &
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!$OMP SHARED (aos_in_r_array_transp,aos_grad_in_r_array_transp_bis,b_mat,ao_num,n_points_final_grid,final_weight_at_r_vector)
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!$OMP DO SCHEDULE (static)
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do m = 1, 3
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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weight1 = final_weight_at_r_vector(ipoint)
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b_mat(ipoint,k,i,m) = 0.5d0 * aos_in_r_array_transp(ipoint,k) * weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,m)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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! (B) b_mat(ipoint,k,i,m) X x_v_ij_erf_rk_cst_mu(j,l,r1,m)
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! 1/2 \int dr1 phi_k(1) d/dx1 phi_i(1) \int dr2 x2(1 - erf(mu_r12))/r12 phi_j(2) phi_l(2)
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do m = 1, 3
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! A B^T dim(A,1) dim(B,2) dim(A,2) alpha * A LDA
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
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, x_v_ij_erf_rk_cst_mu(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
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, 1.d0, ac_mat, ao_num*ao_num)
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enddo
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,k,j,l) &
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!$OMP SHARED (ac_mat,ao_non_hermit_term_chemist,ao_num)
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!$OMP DO SCHEDULE (static)
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do j = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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do k = 1, ao_num
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! (ki|lj) (ki|lj) (lj|ki)
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ao_non_hermit_term_chemist(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,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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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall1)
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2023-04-21 20:50:00 +02:00
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print *, ' wall time for ao_non_hermit_term_chemist ', wall1 - wall0
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2023-02-06 19:00:35 +01:00
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END_PROVIDER
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! ---
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! TODO :: optimization :: transform into DGEM
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BEGIN_PROVIDER [double precision, mo_non_hermit_term_chemist, (mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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! 1 1 2 2 1 2 1 2
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!
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! mo_non_hermit_term_chemist(k,i,l,j) = < k l | [erf( mu r12) - 1] d/d_r12 | i j > on the MO basis
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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_coef_transp(k,q) * ao_non_hermit_term_chemist(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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free ao_non_hermit_term_chemist
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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_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_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_non_hermit_term_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_non_hermit_term_chemist(k,i,l,j) += mo_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_non_hermit_term, (mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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! 1 2 1 2 1 2 1 2
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!
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! mo_non_hermit_term(k,l,i,j) = < k l | [erf( mu r12) - 1] d/d_r12 | i j > on the MO basis
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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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mo_non_hermit_term(k,l,i,j) = mo_non_hermit_term_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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