From 8c5153007a0b07664372371c4de573638cf98997 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Wed, 29 Mar 2023 19:12:06 -0400 Subject: [PATCH] Small change to improve consistency for force calculations. --- US_PP/InitDelocalizedObject.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/US_PP/InitDelocalizedObject.cpp b/US_PP/InitDelocalizedObject.cpp index e2aa50d7a..a84f3613b 100644 --- a/US_PP/InitDelocalizedObject.cpp +++ b/US_PP/InitDelocalizedObject.cpp @@ -69,6 +69,7 @@ void InitDelocalizedObject(double *sumobject, double * &ionobject, int object_ty for(int ion = 0;ion < ct.num_ions;ion++) pct.loc_ions_list[ion] = ion; double gcut = sqrt(fine_pwaves->gcut*tpiba2); + if(object_type == ATOMIC_LOCAL_PP) gcut = sqrt(coarse_pwaves->gcut*tpiba2); // for each type of atoms, initilize localpp in g space for (int isp = 0; isp < ct.num_species; isp++)