Merge branch 'main' into update/return-beam-intencities-from-leed-fun…

…ction
empa-scientific-it · Aug 5, 2024 · b604eb1 · b604eb1
2 parents 03e432c + f1d7e89
commit b604eb1
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Showing 3 changed files with 172 additions and 218 deletions.
diff --git a/cleedpy/cleed/src/leed.c b/cleedpy/cleed/src/leed.c
@@ -10,6 +10,29 @@ typedef struct {
     real * iv_curves;
 } CleedResult;
 
+void print_phase_shift(struct phs_str phs_shift)
+{
+    int i;
+    printf("Phase shift:\n");
+    printf("  lmax: %d\n", phs_shift.lmax);
+    printf("  neng: %d\n", phs_shift.neng);
+    printf("  t_type: %d\n", phs_shift.t_type);
+    printf("  eng_max: %lf\n", phs_shift.eng_max);
+    printf("  eng_min: %lf\n", phs_shift.eng_min);
+    printf("  energy: %lf\n", phs_shift.energy[0]);
+    printf("  dr: %lf\n", phs_shift.dr[0]);
+    printf("  input_file: %s\n", phs_shift.input_file);
+    printf("  pshift: ");
+    for (i=0; i<phs_shift.neng; i++)
+    {
+        printf("%lf ", phs_shift.pshift[i]);
+        if (i % 10 == 0)
+            printf("\n");
+    }
+    printf("\n");
+
+}
+
 
 CleedResult leed(char * par_file, char * bul_file)
 {
@@ -28,7 +51,7 @@ CleedResult leed(char * par_file, char * bul_file)
 
     CleedResult results;
 
-    int i_c, i_set, offset;
+    int i_c, i_set, offset, i;
     int i_layer;
     int energy_index;
     int n_set;
@@ -47,6 +70,8 @@ CleedResult leed(char * par_file, char * bul_file)
     inp_rdpar(&v_par, &eng, bulk, bul_file);
     inp_rdovl_nd(&over, &phs_shifts, bulk, par_file);
     inp_showbop(bulk, over, phs_shifts);
+    for (i=0; (phs_shifts + i)->lmax != I_END_OF_LIST; i++)
+        print_phase_shift(phs_shifts[i]);
 
 
     // Construct energy list