From b75ee98597a8769b050c6709a1c0f075f10a47f1 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 11 Jun 2021 16:19:32 +0200 Subject: [PATCH] added other transposed gradients of AOs --- src/dft_utils_in_r/ao_in_r.irp.f | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/src/dft_utils_in_r/ao_in_r.irp.f b/src/dft_utils_in_r/ao_in_r.irp.f index a98afd5d..6fa6a4c7 100644 --- a/src/dft_utils_in_r/ao_in_r.irp.f +++ b/src/dft_utils_in_r/ao_in_r.irp.f @@ -139,3 +139,22 @@ END_PROVIDER + BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_3, (3,n_points_final_grid,ao_num)] + implicit none + BEGIN_DOC +! Transposed gradients +! + END_DOC + integer :: i,j,m + double precision :: aos_array(ao_num), r(3) + double precision :: aos_grad_array(3,ao_num) + do m = 1, 3 + do j = 1, ao_num + do i = 1, n_points_final_grid + aos_grad_in_r_array_transp_3(m,i,j) = aos_grad_in_r_array(j,i,m) + enddo + enddo + enddo + END_PROVIDER + +