Merge pull request #236 from ltimmerman3/master

Author: phanish-suryanarayana

ChangeLog

@@ -2,6 +2,13 @@
 -Date
 -Name
 -changes
+--------------
+Dec 4, 2024
+Name: Lucas Timmerman
+Changes: (md.c, ofdft.c, relax.c, driver.c)
+1. Add catch for Calculate_local_kpoints
+2. Update printing in ofdft
+
 --------------
 Nov 28, 2024
 Name: Tian Tian

src/electronicGroundState.c

@@ -572,7 +572,7 @@ void scf(SPARC_OBJ *pSPARC)
                     pSPARC->RelaxCount + pSPARC->restartCount + (pSPARC->RestartFlag == 0));
 #ifdef USE_SOCKET
         else if(pSPARC->SocketFlag == 1)
-	  fprintf(output_fp,"                    Self Consistent Field (SCF#%d)                     \n", pSPARC->SocketSCFCount);
+	        fprintf(output_fp,"                    Self Consistent Field (SCF#%d)                     \n", pSPARC->SocketSCFCount);
 #endif
         else
 	  fprintf(output_fp,"                    Self Consistent Field (SCF#%d)                     \n",1);

src/initialization.c

@@ -3649,7 +3649,7 @@ void write_output_init(SPARC_OBJ *pSPARC) {
     }
 
     fprintf(output_fp,"***************************************************************************\n");
-    fprintf(output_fp,"*                       SPARC (version Nov 28, 2024)                      *\n");
+    fprintf(output_fp,"*                       SPARC (version Dec 4, 2024)                      *\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/md.c

@@ -1249,7 +1249,9 @@ void reinitialize_mesh_NPT(SPARC_OBJ *pSPARC)
 
     // re-calculate local k-points array
     if (pSPARC->Nkpts >= 1 && pSPARC->kptcomm_index != -1) {
-        Calculate_local_kpoints(pSPARC);
+        if (pSPARC->sqAmbientFlag == 0 && pSPARC->sqHighTFlag == 0 && pSPARC->OFDFTFlag == 0) {
+            Calculate_local_kpoints(pSPARC);
+        }
     }
 
 #ifdef DEBUG

src/ofdft/ofdft.c

@@ -82,6 +82,14 @@ void OFDFT_NLCG_TETER(SPARC_OBJ *pSPARC) {
         if(pSPARC->RelaxFlag >= 1)
             fprintf(output_fp,"               Orbital Free DFT NLCG (OFDFT-NLCG#%d)                \n",
                     pSPARC->RelaxCount + pSPARC->restartCount + (pSPARC->RestartFlag == 0));
+        else if (pSPARC->MDFlag == 1)
+            fprintf(output_fp,"               Orbital Free DFT NLCG (OFDFT-NLCG#%d)                \n",
+                    pSPARC->MDCount + pSPARC->restartCount + (pSPARC->RestartFlag == 0));
+#ifdef USE_SOCKET
+        else if(pSPARC->SocketFlag == 1)
+	        fprintf(output_fp,"               Orbital Free DFT NLCG (OFDFT-NLCG#%d)                     \n", 
+                    pSPARC->SocketSCFCount);
+#endif
         else
             fprintf(output_fp,"               Orbital Free DFT NLCG (OFDFT-NLCG#%d)                \n",1);
 

src/relax.c

@@ -1269,7 +1269,9 @@ void reinitialize_cell_mesh(SPARC_OBJ *pSPARC, double vol)
 
     // re-calculate local k-points array
     if (pSPARC->Nkpts >= 1 && pSPARC->kptcomm_index != -1) {
-        Calculate_local_kpoints(pSPARC);
+        if (pSPARC->sqAmbientFlag == 0 && pSPARC->sqHighTFlag == 0 && pSPARC->OFDFTFlag == 0) {
+            Calculate_local_kpoints(pSPARC);
+        }
     }
 
 #ifdef DEBUG

src/socket/driver.c

@@ -468,7 +468,10 @@ void reinit_mesh(SPARC_OBJ *pSPARC){
 
   Calculate_kpoints(pSPARC);
   if (pSPARC->Nkpts >= 1 && pSPARC->kptcomm_index != -1) {
-    Calculate_local_kpoints(pSPARC);
+    // set up sub-communicators
+    if (pSPARC->sqAmbientFlag == 0 && pSPARC->sqHighTFlag == 0 && pSPARC->OFDFTFlag == 0) {
+      Calculate_local_kpoints(pSPARC);
+    }
   }
   Calculate_PseudochargeCutoff(pSPARC);