diff --git a/src/three_body_ints/EZFIO.cfg b/src/ortho_three_e_ints/EZFIO.cfg similarity index 100% rename from src/three_body_ints/EZFIO.cfg rename to src/ortho_three_e_ints/EZFIO.cfg diff --git a/src/three_body_ints/NEED b/src/ortho_three_e_ints/NEED similarity index 100% rename from src/three_body_ints/NEED rename to src/ortho_three_e_ints/NEED diff --git a/src/three_body_ints/io_6_index_tensor.irp.f b/src/ortho_three_e_ints/io_6_index_tensor.irp.f similarity index 100% rename from src/three_body_ints/io_6_index_tensor.irp.f rename to src/ortho_three_e_ints/io_6_index_tensor.irp.f diff --git a/src/three_body_ints/semi_num_ints_mo.irp.f b/src/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f similarity index 79% rename from src/three_body_ints/semi_num_ints_mo.irp.f rename to src/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f index 831ceb9b..d48ca5a4 100644 --- a/src/three_body_ints/semi_num_ints_mo.irp.f +++ b/src/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f @@ -3,6 +3,8 @@ BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu_naive, ( mo_num, mo_num implicit none BEGIN_DOC ! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1 )/(2|r - R|) on the MO basis +! +! WARNING: not on the BI-ORTHO MOs END_DOC integer :: i,j,k,l,ipoint do ipoint = 1, n_points_final_grid @@ -23,6 +25,8 @@ BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu, ( mo_num, mo_num,n_poi implicit none BEGIN_DOC ! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the MO basis +! +! WARNING: not on the BI-ORTHO MOs END_DOC integer :: ipoint !$OMP PARALLEL & @@ -42,6 +46,8 @@ BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu_transp, ( n_points_fina implicit none BEGIN_DOC ! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the MO basis +! +! WARNING: not on the BI-ORTHO MOs END_DOC integer :: ipoint,i,j do i = 1, mo_num @@ -59,6 +65,8 @@ BEGIN_PROVIDER [ double precision, mo_x_v_ij_erf_rk_cst_mu_naive, ( mo_num, mo_n implicit none BEGIN_DOC ! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1 )/|r - R| on the MO basis +! +! WARNING: not on the BI-ORTHO MOs END_DOC integer :: i,j,k,l,ipoint,m do ipoint = 1, n_points_final_grid @@ -81,6 +89,8 @@ BEGIN_PROVIDER [ double precision, mo_x_v_ij_erf_rk_cst_mu, ( mo_num, mo_num,3,n implicit none BEGIN_DOC ! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/2|r - R| on the MO basis +! +! WARNING: not on the BI-ORTHO MOs END_DOC integer :: ipoint,m !$OMP PARALLEL & @@ -119,6 +129,8 @@ BEGIN_PROVIDER [ double precision, x_W_ij_erf_rk, ( n_points_final_grid,3,mo_num implicit none BEGIN_DOC ! W_mn^X(R) = \int dr phi_m(r) phi_n(r) (1 - erf(mu |r-R|)) (x-X) +! +! WARNING: not on the BI-ORTHO MOs END_DOC include 'constants.include.F' integer :: ipoint,m,i,j @@ -160,48 +172,3 @@ BEGIN_PROVIDER [ double precision, sqrt_weight_at_r, (n_points_final_grid)] enddo END_PROVIDER -!BEGIN_PROVIDER [ double precision, mos_in_r_array_transp_sq_weight, (n_points_final_grid,mo_num)] - - -!BEGIN_PROVIDER [ double precision, gauss_ij_rk_transp, (ao_num, ao_num, n_points_final_grid) ] -! implicit none -! integer :: i,j,ipoint -! do ipoint = 1, n_points_final_grid -! do j = 1, ao_num -! do i = 1, ao_num -! gauss_ij_rk_transp(i,j,ipoint) = gauss_ij_rk(ipoint,i,j) -! enddo -! enddo -! enddo -!END_PROVIDER -! -! -!BEGIN_PROVIDER [ double precision, mo_gauss_ij_rk, ( mo_num, mo_num,n_points_final_grid)] -! implicit none -! integer :: ipoint -! !$OMP PARALLEL & -! !$OMP DEFAULT (NONE) & -! !$OMP PRIVATE (ipoint) & -! !$OMP SHARED (n_points_final_grid,gauss_ij_rk_transp,mo_gauss_ij_rk) -! !$OMP DO SCHEDULE (dynamic) -! do ipoint = 1, n_points_final_grid -! call ao_to_mo(gauss_ij_rk_transp(1,1,ipoint),size(gauss_ij_rk_transp,1),mo_gauss_ij_rk(1,1,ipoint),size(mo_gauss_ij_rk,1)) -! enddo -! !$OMP END DO -! !$OMP END PARALLEL -! -!END_PROVIDER -! -!BEGIN_PROVIDER [ double precision, mo_gauss_ij_rk_transp, (n_points_final_grid, mo_num, mo_num)] -! implicit none -! integer :: i,j,ipoint -! do ipoint = 1, n_points_final_grid -! do j = 1, mo_num -! do i = 1, mo_num -! mo_gauss_ij_rk_transp(ipoint,i,j) = mo_gauss_ij_rk(i,j,ipoint) -! enddo -! enddo -! enddo -! -!END_PROVIDER -! diff --git a/src/three_body_ints/three_body_tensor.irp.f b/src/ortho_three_e_ints/three_body_tensor.irp.f similarity index 100% rename from src/three_body_ints/three_body_tensor.irp.f rename to src/ortho_three_e_ints/three_body_tensor.irp.f diff --git a/src/three_body_ints/three_e_3_idx.irp.f b/src/ortho_three_e_ints/three_e_3_idx.irp.f similarity index 100% rename from src/three_body_ints/three_e_3_idx.irp.f rename to src/ortho_three_e_ints/three_e_3_idx.irp.f diff --git a/src/three_body_ints/three_e_4_idx.irp.f b/src/ortho_three_e_ints/three_e_4_idx.irp.f similarity index 100% rename from src/three_body_ints/three_e_4_idx.irp.f rename to src/ortho_three_e_ints/three_e_4_idx.irp.f diff --git a/src/three_body_ints/three_e_5_idx.irp.f b/src/ortho_three_e_ints/three_e_5_idx.irp.f similarity index 100% rename from src/three_body_ints/three_e_5_idx.irp.f rename to src/ortho_three_e_ints/three_e_5_idx.irp.f diff --git a/src/tc_scf/NEED b/src/tc_scf/NEED index 4e340cfe..84b0f792 100644 --- a/src/tc_scf/NEED +++ b/src/tc_scf/NEED @@ -1,6 +1,6 @@ hartree_fock bi_ortho_mos -three_body_ints +ortho_three_e_ints bi_ort_ints tc_keywords non_hermit_dav