added eh multiplicity variable for open shell cases

GrupEstructuraElectronicaSimetria · Jun 17, 2020 · a6db2d8 · a6db2d8
1 parent 81e6c6b
commit a6db2d8
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Showing 4 changed files with 10 additions and 6 deletions.
diff --git a/cosymlib/molecule/__init__.py b/cosymlib/molecule/__init__.py
@@ -45,6 +45,7 @@ def electronic_structure(self):
             self._electronic_structure = ElectronicStructure(basis=eh.get_basis(),
                                                              orbital_coefficients=[eh.get_mo_coefficients(), []],
                                                              mo_energies=eh.get_mo_energies(),
+                                                             multiplicity=eh.get_multiplicity(),
                                                              valence_only=True)
             self.symmetry.set_electronic_structure(self._electronic_structure)
 

diff --git a/cosymlib/simulation/__init__.py b/cosymlib/simulation/__init__.py
@@ -15,6 +15,9 @@ def get_basis(self):
     def get_mo_energies(self):
         return self._EH.get_mo_energies()
 
+    def get_multiplicity(self):
+        return self._EH.get_multiplicity()
+
     def build_fchk_file(self, name):
         txt_fchk = huckelpy.file_io.build_fchk(self._EH)
         open(name + '.fchk', 'w').write(txt_fchk)
diff --git a/requirements.txt b/requirements.txt
@@ -1,5 +1,5 @@
 ###################################
-# Required packages for Cosymlib     #
+# Required packages for Cosymlib  #
 ###################################
 
 numpy>=1.16.6

diff --git a/scripts/cosym b/scripts/cosym
@@ -182,13 +182,13 @@ elif not reference_polyhedron:
 if args.shp_structure:
     symobj.print_shape_structure(reference_polyhedron,
                                  central_atom=args.central_atom,
-                                 output_name=args.output_name,
+                                 output=args.output_name,
                                  fix_permutation=args.fix_permutation)
 
 elif args.shp_measure or args.custom_ref:
     symobj.print_shape_measure(reference_polyhedron,
                                central_atom=args.central_atom,
-                               output_name=args.output_name,
+                               output=args.output_name,
                                fix_permutation=args.fix_permutation)
 
 
@@ -197,12 +197,12 @@ if args.sym_structure:
     symobj.print_symmetry_nearest_structure(args.sym_measure,
                                             central_atom=args.central_atom,
                                             symbols=not args.ignore_atom_labels,
-                                            output_name=args.output_name)
+                                            output=args.output_name)
 elif args.sym_measure:
     symobj.print_geometric_symmetry_measure(args.sym_measure,
                                             central_atom=args.central_atom,
                                             symbols=not args.ignore_atom_labels,
-                                            filename=args.output_name)
+                                            output=args.output_name)
 
 # Wfnsym commands
 if args.qsym_wfn:
@@ -216,7 +216,7 @@ if args.qsym_wfn:
                                             axis=args.axis1,
                                             axis2=args.axis2,
                                             center=args.center,
-                                            output_name=args.output_name)
+                                            output=args.output_name)
 
     #Utils
     if args.mo_diagram: