Merge pull request #258 from sayanbhowmik/master

Minor bug fix in occupation matrix extrapolation in DFT+U

Author: phanish-suryanarayana

ChangeLog

@@ -2,6 +2,13 @@
 -Date
 -Name
 -changes
+
+--------------
+November 25, 2025
+Name: Sayan Bhowmik
+Changes: (src/xc/hubbard/occupationMatrix.c)
+1. Bug fix in the atom counter for occupation matrix extrapolation.
+
 --------------
 November 19, 2025
 Name: Qihao Cheng

src/initialization.c

@@ -3722,7 +3722,7 @@ void write_output_init(SPARC_OBJ *pSPARC) {
     }
 
     fprintf(output_fp,"***************************************************************************\n");
-    fprintf(output_fp,"*                       SPARC (version November 19, 2025)                 *\n");
+    fprintf(output_fp,"*                       SPARC (version November 25, 2025)                 *\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);

src/xc/hubbard/occupationMatrix.c

@@ -116,8 +116,8 @@ void init_occ_mat_scf(SPARC_OBJ *pSPARC) {
                             }
                         }
                     }
+                    atmcount++;
                 }
-                atmcount++;
             }
         }
     }
@@ -273,6 +273,7 @@ void occMatExtrapolation(SPARC_OBJ *pSPARC) {
                         }
                     }
                 }
+                atmcount++;
             }
         }
 

tests/SPARC_testing_script.py

@@ -12,9 +12,9 @@
 import math
 
 # Other parameters to run the test (can be changed by the user)
-nprocs_tests = 48  # In default tests are run with 24 processors per node
-nnodes_tests = 1  # In default tests are run with 1 node
-npbs = 3  # By default (number of script files the tests are distributed to)
+nprocs_tests = 12  # In default tests are run with 24 processors per node
+nnodes_tests = 4  # In default tests are run with 1 node
+npbs = 10  # By default (number of script files the tests are distributed to)
 launch_cluster_extension = ".sbatch"   # extension of the file used to launch the jobs on the cluster by default it is .sbatch
 command_launch_extension = "sbatch"   # Command to launch the script to ask for resources on the cluster (example: qsub launch.pbs)
 MPI_command = "mpirun -np 48"  # MPI command to run the executable on the given cluster

tests/samplescript_cluster

@@ -1,8 +1,8 @@
 #!/bin/bash
 #SBATCH -J SPARC_testsuite
-#SBATCH -A gts-phanish6                    # Account name
+#SBATCH -A gts-phanish6-coda20                    # Account name
 #SBATCH -p inferno
-#SBATCH -N 2 --ntasks-per-node=24
+#SBATCH -N 4 --ntasks-per-node=12
 #SBATCH --mem-per-cpu=7G
 #SBATCH -t1:00:00
 cd $SLURM_SUBMIT_DIR