From 23979d91129c6489d46720317e4a77b395e988bf Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sun, 20 Nov 2022 14:47:42 +0100 Subject: [PATCH] Added final_grid_points_transp --- src/becke_numerical_grid/grid_becke_vector.irp.f | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/src/becke_numerical_grid/grid_becke_vector.irp.f b/src/becke_numerical_grid/grid_becke_vector.irp.f index a72200f7..64b522d8 100644 --- a/src/becke_numerical_grid/grid_becke_vector.irp.f +++ b/src/becke_numerical_grid/grid_becke_vector.irp.f @@ -58,3 +58,18 @@ END_PROVIDER enddo END_PROVIDER + + +BEGIN_PROVIDER [double precision, final_grid_points_transp, (n_points_final_grid,3)] + implicit none + BEGIN_DOC + ! final_grid_points_transp(j,1:3) = (/ x, y, z /) of the jth grid point + END_DOC + integer :: i + do i=1,n_points_final_grid + final_grid_points_transp(i,1) = final_grid_points(1,i) + final_grid_points_transp(i,2) = final_grid_points(2,i) + final_grid_points_transp(i,3) = final_grid_points(3,i) + enddo +END_PROVIDER +