From ec05b8c32940b718b395841ad07dd7c4e4694d38 Mon Sep 17 00:00:00 2001 From: eginer Date: Wed, 18 Jan 2023 11:40:14 +0100 Subject: [PATCH] added the keyword for point charges in ao_one_e_ints --- src/ao_one_e_ints/EZFIO.cfg | 5 +++++ src/ao_one_e_ints/pot_ao_ints.irp.f | 3 +++ 2 files changed, 8 insertions(+) diff --git a/src/ao_one_e_ints/EZFIO.cfg b/src/ao_one_e_ints/EZFIO.cfg index 8ad83bd4..262301e0 100644 --- a/src/ao_one_e_ints/EZFIO.cfg +++ b/src/ao_one_e_ints/EZFIO.cfg @@ -124,3 +124,8 @@ doc: Coordinate of each point charge. interface: ezfio size: (ao_one_e_ints.n_pts_charge,3) +[point_charges] +type: logical +doc: If |true|, point charges (see ao_one_e_ints/write_pt_charges.py) are added to the one-electron potential +interface: ezfio,provider,ocaml +default: False diff --git a/src/ao_one_e_ints/pot_ao_ints.irp.f b/src/ao_one_e_ints/pot_ao_ints.irp.f index 928053ad..20e299af 100644 --- a/src/ao_one_e_ints/pot_ao_ints.irp.f +++ b/src/ao_one_e_ints/pot_ao_ints.irp.f @@ -104,6 +104,9 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)] IF(do_pseudo) THEN ao_integrals_n_e += ao_pseudo_integrals ENDIF + IF(point_charges) THEN + ao_integrals_n_e += ao_integrals_pt_chrg + ENDIF endif