print symmetry group when using esym script

GrupEstructuraElectronicaSimetria · Feb 22, 2022 · 866cde7 · 866cde7
1 parent 07ddd32
commit 866cde7
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Showing 2 changed files with 8 additions and 6 deletions.
diff --git a/cosymlib/__init__.py b/cosymlib/__init__.py
@@ -530,7 +530,8 @@ def print_esym_irreducible_repr(self, group, axis=None, axis2=None, center=None,
             ir_mo = molecule.get_mo_irreducible_representations(group, axis=axis, axis2=axis2, center=center)
             data_wf = molecule.get_wf_irreducible_representations(group, axis=axis, axis2=axis2, center=center)
 
-            txt += '\nMolecule : {}\n'.format(molecule.name)
+            txt += '\nSymmetry group : {}\n'.format(group)
+            txt += 'Molecule : {}\n'.format(molecule.name)
             txt += _get_geometry_coordinates(molecule.geometry)
 
             sep_line = '     ' + '---------' * (len(ir_mo['labels'])) + '\n'

diff --git a/scripts/esym b/scripts/esym
@@ -148,6 +148,12 @@ if args.measure:
             raise KeyError('Missing axis2')
         args.axis, args.axis2 = orthogonal_c4(args.axis, args.axis2)
 
+    structure_set.print_esym_irreducible_repr(args.measure,
+                                              axis=args.axis,
+                                              axis2=args.axis2,
+                                              center=args.center,
+                                              output=common_output)
+
     if args.molecular_orbitals:
         structure_set.print_esym_mo_irreducible_repr(args.measure,
                                                      axis=args.axis,
@@ -156,11 +162,6 @@ if args.measure:
                                                      show_axes=False,
                                                      output=common_output)
 
-    structure_set.print_esym_irreducible_repr(args.measure,
-                                              axis=args.axis,
-                                              axis2=args.axis2,
-                                              center=args.center,
-                                              output=common_output)
     if args.trans_matrices:
         structure_set.print_esym_matrices(args.measure,
                                           axis=args.axis,