Add mo_guess into EZFIO.cfg

scripts/ezfio_interface/ei_handler.py

@@ -105,6 +105,8 @@ def get_type_dict():
     fancy_type['logical'] = Type(None, "bool", "logical")
     fancy_type['bool'] = Type(None, "bool", "logical")
 
+    fancy_type['MO_guess'] = Type("MO_guess", "string", "character*(32)")
+
     fancy_type['character*(32)'] = Type(None, "string", "character*(32)")
     fancy_type['character*(60)'] = Type(None, "string", "character*(60)")
     fancy_type['character*(256)'] = Type(None, "string", "character*(256)")
@@ -212,7 +214,7 @@ def get_dict_config_file(config_file_path, module_lower):
         type_ = config_file.get(section, "type")
         if type_ not in type_dict:
             print "{0} not avalaible. Choose in:".format(type_)
-            print ", ".join([i for i in type_dict])
+            print ", ".join(sorted([i for i in type_dict]))
             sys.exit(1)
         else:
             d[pvd]["type"] = type_dict[type_]

scripts/ezfio_interface/ezfio_generate_ocaml.py

@@ -162,6 +162,8 @@ class EZFIO_ocaml(object):
                 l_template += ["    {0:<30} : {1}.t;".format(p, t.fancy)]
             else:
                 l_template += ["    {0:<30} : {1};".format(p, t.ocaml)]
+
+                print p, t, l_template
         l_template += ["  } with sexp",
                        ";;"]
 

src/Hartree_Fock/EZFIO.cfg

@@ -11,7 +11,7 @@ interface: input
 default: 200
 
 [mo_guess_type]
-type: character*(32)
+type: MO_guess
 doc: Initial MO guess. Can be [ Huckel | HCore ]
 interface: input
 default: Huckel