Merge pull request SPARC-X#204 from YaphetS-jx/debug

TBPM-learner · Oct 29, 2023 · 41d2174 · 41d2174
2 parents 41c0022 + b1a499f
commit 41d2174
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diff --git a/ChangeLog b/ChangeLog
@@ -3,6 +3,12 @@
 -Name
 -changes
 
+--------------
+Oct 28, 2023
+Name: Xin Jing
+Changes: (energy.c)
+1. Fix a bug in defining type of woccfac
+
 --------------
 Oct 19, 2023
 Name: Shashikant Kumar

diff --git a/src/energy.c b/src/energy.c
@@ -155,7 +155,7 @@ double Calculate_Eband(SPARC_OBJ *pSPARC)
 
  for (spn_i = 0; spn_i < Nspin; spn_i++) {
  for (k = 0; k < Nk; k++) {
- int woccfac = occfac * pSPARC->kptWts_loc[k];
+ double woccfac = occfac * pSPARC->kptWts_loc[k];
  for (n = 0; n < Ns; n++) {
  Eband += woccfac * pSPARC->occ[n+k*Ns+spn_i*Nk*Ns] * pSPARC->lambda[n+k*Ns+spn_i*Nk*Ns];
  }

diff --git a/src/initialization.c b/src/initialization.c
@@ -3338,7 +3338,7 @@ void write_output_init(SPARC_OBJ *pSPARC) {
  }
 
  fprintf(output_fp,"***************************************************************************\n");
- fprintf(output_fp,"* SPARC (version Sep 27, 2023) *\n");
+ fprintf(output_fp,"* SPARC (version Oct 28, 2023) *\n");
  fprintf(output_fp,"* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *\n");
  fprintf(output_fp,"* Distributed under GNU General Public License 3 (GPL) *\n");
  fprintf(output_fp,"* Start time: %s *\n",c_time_str);