From a6e625016c9afd1a190a68cde9d5644abb0a39f5 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Wed, 13 Oct 2021 18:13:13 +0200 Subject: [PATCH] Added provider to repulsion in e_pot. #41 --- org/qmckl_local_energy.org | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org index 390ebb7..903a259 100644 --- a/org/qmckl_local_energy.org +++ b/org/qmckl_local_energy.org @@ -841,6 +841,14 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) { NULL); } + rc = qmckl_provide_nucleus_repulsion(ctx); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_nucleus_repulsion", + NULL); + } + rc = qmckl_provide_en_potential(ctx); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context,