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renamed three_body_ints in ortho_three_e_ints
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@ -3,6 +3,8 @@ BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu_naive, ( mo_num, mo_num
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implicit none
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BEGIN_DOC
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! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1 )/(2|r - R|) on the MO basis
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!
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! WARNING: not on the BI-ORTHO MOs
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END_DOC
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integer :: i,j,k,l,ipoint
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do ipoint = 1, n_points_final_grid
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@ -23,6 +25,8 @@ BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu, ( mo_num, mo_num,n_poi
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implicit none
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BEGIN_DOC
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! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the MO basis
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!
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! WARNING: not on the BI-ORTHO MOs
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END_DOC
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integer :: ipoint
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!$OMP PARALLEL &
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@ -42,6 +46,8 @@ BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu_transp, ( n_points_fina
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implicit none
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BEGIN_DOC
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! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the MO basis
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!
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! WARNING: not on the BI-ORTHO MOs
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END_DOC
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integer :: ipoint,i,j
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do i = 1, mo_num
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@ -59,6 +65,8 @@ BEGIN_PROVIDER [ double precision, mo_x_v_ij_erf_rk_cst_mu_naive, ( mo_num, mo_n
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implicit none
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BEGIN_DOC
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! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1 )/|r - R| on the MO basis
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!
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! WARNING: not on the BI-ORTHO MOs
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END_DOC
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integer :: i,j,k,l,ipoint,m
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do ipoint = 1, n_points_final_grid
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@ -81,6 +89,8 @@ BEGIN_PROVIDER [ double precision, mo_x_v_ij_erf_rk_cst_mu, ( mo_num, mo_num,3,n
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implicit none
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BEGIN_DOC
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! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/2|r - R| on the MO basis
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!
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! WARNING: not on the BI-ORTHO MOs
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END_DOC
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integer :: ipoint,m
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!$OMP PARALLEL &
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@ -119,6 +129,8 @@ BEGIN_PROVIDER [ double precision, x_W_ij_erf_rk, ( n_points_final_grid,3,mo_num
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implicit none
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BEGIN_DOC
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! W_mn^X(R) = \int dr phi_m(r) phi_n(r) (1 - erf(mu |r-R|)) (x-X)
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!
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! WARNING: not on the BI-ORTHO MOs
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END_DOC
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include 'constants.include.F'
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integer :: ipoint,m,i,j
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@ -160,48 +172,3 @@ BEGIN_PROVIDER [ double precision, sqrt_weight_at_r, (n_points_final_grid)]
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enddo
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END_PROVIDER
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!BEGIN_PROVIDER [ double precision, mos_in_r_array_transp_sq_weight, (n_points_final_grid,mo_num)]
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!BEGIN_PROVIDER [ double precision, gauss_ij_rk_transp, (ao_num, ao_num, n_points_final_grid) ]
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! implicit none
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! integer :: i,j,ipoint
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! do ipoint = 1, n_points_final_grid
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! do j = 1, ao_num
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! do i = 1, ao_num
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! gauss_ij_rk_transp(i,j,ipoint) = gauss_ij_rk(ipoint,i,j)
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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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!
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!BEGIN_PROVIDER [ double precision, mo_gauss_ij_rk, ( mo_num, mo_num,n_points_final_grid)]
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! implicit none
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! integer :: ipoint
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! !$OMP PARALLEL &
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! !$OMP DEFAULT (NONE) &
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! !$OMP PRIVATE (ipoint) &
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! !$OMP SHARED (n_points_final_grid,gauss_ij_rk_transp,mo_gauss_ij_rk)
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! !$OMP DO SCHEDULE (dynamic)
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! do ipoint = 1, n_points_final_grid
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! call ao_to_mo(gauss_ij_rk_transp(1,1,ipoint),size(gauss_ij_rk_transp,1),mo_gauss_ij_rk(1,1,ipoint),size(mo_gauss_ij_rk,1))
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! enddo
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! !$OMP END DO
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! !$OMP END PARALLEL
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!
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!END_PROVIDER
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!
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!BEGIN_PROVIDER [ double precision, mo_gauss_ij_rk_transp, (n_points_final_grid, mo_num, mo_num)]
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! implicit none
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! integer :: i,j,ipoint
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! do ipoint = 1, n_points_final_grid
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! do j = 1, mo_num
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! do i = 1, mo_num
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! mo_gauss_ij_rk_transp(ipoint,i,j) = mo_gauss_ij_rk(i,j,ipoint)
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! enddo
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! enddo
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! enddo
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!
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!END_PROVIDER
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!
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@ -1,6 +1,6 @@
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hartree_fock
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bi_ortho_mos
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three_body_ints
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ortho_three_e_ints
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bi_ort_ints
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tc_keywords
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non_hermit_dav
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