Updating static printing to allow parsing of atomic and net magnetic …

…moment via API. Updating check_inputs to prevent hanging when including invalid inputs on a slurm environment.
SPARC-X · Nov 13, 2024 · f289deb · f289deb
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commit f289deb
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Showing 4 changed files with 38 additions and 16 deletions.
diff --git a/ChangeLog b/ChangeLog
@@ -3,6 +3,15 @@
 -Name
 -changes
 
+--------------
+Nov 13, 2024
+Name: Lucas Timmerman
+Changes: (initialization.c, initialization.h, electronicGroundState.c)
+1. Put check_inputs into it's own loop and added a broadcastable exit flag to trigger an exit on all processors
+2. Modified printing in static file so that atomic magnetic moments can be read by api.
+3. Added net magnetization to the static file
+4. Added net magnetization as part of the final outputs in .out file
+
 --------------
 Oct 15, 2024
 Name: Shashikant Kumar

diff --git a/src/electronicGroundState.c b/src/electronicGroundState.c
@@ -136,6 +136,9 @@ void Calculate_electronicGroundState(SPARC_OBJ *pSPARC) {
         if (pSPARC->d3Flag == 1) {
         	fprintf(output_fp,"DFT-D3 correction                  :%18.10E (Ha)\n", pSPARC->d3Energy[0]);
         }
+        if (pSPARC->spin_typ > 0) {
+            fprintf(output_fp,"Net magnetization                  :%18.10E (Bohr magneton)\n", pSPARC->netM[0]);
+        }
         if (pSPARC->ixc[3] != 0) {
             fprintf(output_fp,"vdWDF energy                       :%18.10E (Ha)\n", pSPARC->vdWDFenergy);
         }
@@ -174,17 +177,19 @@ void Calculate_electronicGroundState(SPARC_OBJ *pSPARC) {
             fprintf(static_fp,"%18.10E %18.10E %18.10E\n",
                     pSPARC->forces[3*i],pSPARC->forces[3*i+1],pSPARC->forces[3*i+2]);
         }
-        if (pSPARC->spin_typ == 1) {        
-            fprintf(static_fp, "Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton)\n");
-            for (i = 0; i < pSPARC->n_atom; i++) {
-                fprintf(static_fp,"%18.10E\n", pSPARC->AtomMag[i]);
-            }
-        }
-        if (pSPARC->spin_typ == 2) {        
-            fprintf(static_fp, "Atomic magnetization along X,Y,Z-dir within Radius 2 Bohr: (Bohr magneton)\n");
-            for (i = 0; i < pSPARC->n_atom; i++) {
-                fprintf(static_fp,"%18.10E %18.10E %18.10E\n",
-                        pSPARC->AtomMag[3*i],pSPARC->AtomMag[3*i+1],pSPARC->AtomMag[3*i+2]);
+        if (pSPARC->spin_typ > 0) {
+            fprintf(static_fp, "Net magnetization (Bohr magneton): %18.10E\n", pSPARC->netM[0]); 
+            if (pSPARC->spin_typ == 1) {       
+                fprintf(static_fp, "Atomic magnetization along Z-dir within Radius 2 Bohr (Bohr magneton):\n");
+                for (i = 0; i < pSPARC->n_atom; i++) {
+                    fprintf(static_fp,"%18.10E\n", pSPARC->AtomMag[i]);
+                }
+            } else if (pSPARC->spin_typ == 2) {        
+                fprintf(static_fp, "Atomic magnetization along X,Y,Z-dir within Radius 2 Bohr (Bohr magneton):\n");
+                for (i = 0; i < pSPARC->n_atom; i++) {
+                    fprintf(static_fp,"%18.10E %18.10E %18.10E\n",
+                            pSPARC->AtomMag[3*i],pSPARC->AtomMag[3*i+1],pSPARC->AtomMag[3*i+2]);
+                }
             }
         }
         fclose(static_fp);

diff --git a/src/include/initialization.h b/src/include/initialization.h
@@ -54,7 +54,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI);
  * @param argc          The number of arguments that are passed to the program.
  * @param argv          The array of strings representing command line arguments.
  */
-void check_inputs(SPARC_INPUT_OBJ *pSPARC_Input, int argc, char *argv[]);
+void check_inputs(SPARC_INPUT_OBJ *pSPARC_Input, int argc, char *argv[], int *exit_flag);
 
 
 /**

diff --git a/src/initialization.c b/src/initialization.c
@@ -238,19 +238,26 @@ void Initialize(SPARC_OBJ *pSPARC, int argc, char *argv[]) {
     if (rank == 0) printf("\nCreating SPARC_INPUT_MPI datatype took %.3f ms\n",(t2-t1)*1000);
 #endif
 
+    int exit_flag;
     if (rank == 0) {
 #ifdef DEBUG
         printf("Initializing ...\n");
         t1 = MPI_Wtime();
 #endif
         // check input arguments and read filename
-        check_inputs(&SPARC_Input, argc, argv); 
+        check_inputs(&SPARC_Input, argc, argv, &exit_flag); 
 
 #ifdef DEBUG
         t2 = MPI_Wtime();
         printf("\nChecking inputs parsed by commandline took %.3f ms\n",(t2-t1)*1000);
         t1 = MPI_Wtime();
 #endif
+    }
+
+    MPI_Bcast(&exit_flag, 1, MPI_INT, 0, MPI_COMM_WORLD);
+    if (exit_flag == 1) exit(EXIT_FAILURE);
+
+    if (rank ==0) {
         set_defaults(&SPARC_Input, pSPARC); // set default values
 
 #ifdef DEBUG
@@ -496,7 +503,7 @@ void Initialize(SPARC_OBJ *pSPARC, int argc, char *argv[]) {
 /**
  * @brief   Check input arguments and read filename.
  */
-void check_inputs(SPARC_INPUT_OBJ *pSPARC_Input, int argc, char *argv[]) {
+void check_inputs(SPARC_INPUT_OBJ *pSPARC_Input, int argc, char *argv[], int *exit_flag) {
 #ifdef DEBUG
     printf("Checking input arguments parsed by command line.\n");
 #endif
@@ -529,7 +536,8 @@ void check_inputs(SPARC_INPUT_OBJ *pSPARC_Input, int argc, char *argv[]) {
     for (i = 1; i < argc-1; i++) {
         if (strcmp(argv[i],"--help") == 0 || strcmp(argv[i],"-h") == 0) {
             print_usage();
-            exit(EXIT_FAILURE);
+            *exit_flag = 1;
+            return;
         }
         if (strcmp(argv[i],"-name") == 0) {
             name_flag = 'Y';
@@ -549,7 +557,7 @@ void check_inputs(SPARC_INPUT_OBJ *pSPARC_Input, int argc, char *argv[]) {
 
     if (name_flag != 'Y') {
         print_usage();
-        exit(EXIT_FAILURE);
+        *exit_flag = 1;
     }
 }