From 6e2f28b97fbf3c961c9461689a8db9adf81bd6f8 Mon Sep 17 00:00:00 2001 From: Abdallah Ammar Date: Sat, 11 May 2024 10:27:03 +0200 Subject: [PATCH] COLLAPSE(4) -> COLLAPSE(3) --- plugins/local/non_h_ints_mu/deb_aos.irp.f | 6 +++--- plugins/local/non_h_ints_mu/total_tc_int.irp.f | 9 ++++----- 2 files changed, 7 insertions(+), 8 deletions(-) diff --git a/plugins/local/non_h_ints_mu/deb_aos.irp.f b/plugins/local/non_h_ints_mu/deb_aos.irp.f index 4012f47c..70604f54 100644 --- a/plugins/local/non_h_ints_mu/deb_aos.irp.f +++ b/plugins/local/non_h_ints_mu/deb_aos.irp.f @@ -31,6 +31,9 @@ subroutine print_aos() integer :: i, ipoint double precision :: r(3) double precision :: ao_val, ao_der(3), ao_lap + double precision :: accu_vgl(5) + double precision :: accu_vgl_nrm(5) + double precision :: mo_val, mo_der(3), mo_lap PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array @@ -40,9 +43,6 @@ subroutine print_aos() write(1000, '(3(f15.7, 3X))') r enddo -double precision :: accu_vgl(5) -double precision :: accu_vgl_nrm(5) - do ipoint = 1, n_points_final_grid do i = 1, ao_num ao_val = aos_in_r_array (i,ipoint) diff --git a/plugins/local/non_h_ints_mu/total_tc_int.irp.f b/plugins/local/non_h_ints_mu/total_tc_int.irp.f index a1bbd6e0..656f5f16 100644 --- a/plugins/local/non_h_ints_mu/total_tc_int.irp.f +++ b/plugins/local/non_h_ints_mu/total_tc_int.irp.f @@ -78,7 +78,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n !$OMP PRIVATE (i, j, k, l, ipoint, ao_i_r, ao_k_r, weight1) & !$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, & !$OMP aos_in_r_array_transp, final_weight_at_r_vector, int2_grad1_u12_square_ao) - !$OMP DO COLLAPSE(4) + !$OMP DO COLLAPSE(3) do i = 1, ao_num do k = 1, ao_num do l = 1, ao_num @@ -188,7 +188,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n !$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, & !$OMP aos_in_r_array_transp, final_weight_at_r_vector, & !$OMP int2_grad1_u12_ao, aos_grad_in_r_array_transp_bis) - !$OMP DO COLLAPSE(4) + !$OMP DO COLLAPSE(3) do i = 1, ao_num do k = 1, ao_num do l = 1, ao_num @@ -270,7 +270,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE(i, j, k, l, integ_zero, integ_val) & !$OMP SHARED(ao_num, ao_two_e_tc_tot) - !$OMP DO COLLAPSE(4) + !$OMP DO COLLAPSE(3) do j = 1, ao_num do l = 1, ao_num do i = 1, ao_num @@ -293,7 +293,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n !$OMP PARALLEL DEFAULT(NONE) & !$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) & !$OMP PRIVATE(i, j, k, l) - !$OMP DO COLLAPSE(4) + !$OMP DO COLLAPSE(3) do j = 1, ao_num do l = 1, ao_num do i = 1, ao_num @@ -306,7 +306,6 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n enddo !$OMP END DO !$OMP END PARALLEL - !call clear_ao_map() FREE ao_integrals_map endif