From 69d5811d14dbaebce578aedd5ebf3d81b179ae22 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 7 Mar 2025 15:54:55 +0100 Subject: [PATCH] Change for Powell in geom_opt --- scripts/qp_geom_opt.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/scripts/qp_geom_opt.py b/scripts/qp_geom_opt.py index 73c8ce8e..c089a5d8 100755 --- a/scripts/qp_geom_opt.py +++ b/scripts/qp_geom_opt.py @@ -80,10 +80,16 @@ def get_coordinates(): return np.array(ezfio.get_nuclei_nucl_coord()) +memo_energy = {} def energy_function(coord, file, state, arguments): """Wrapper for the energy calculation, ensuring coordinates are updated.""" + h = np.array_str(coord) + if h in memo_energy: + return memo_energy[h] + set_coordinates(coord) energy = get_energy(file, state, arguments) + memo_energy[h] = energy label = ezfio.get_nuclei_nucl_label() num_atoms = len(label)