From 4c3803f383307d2d92c1fb353132668f1ba75b11 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Mon, 30 Mar 2015 16:50:27 +0200 Subject: [PATCH] Add mo_guess into EZFIO.cfg --- scripts/ezfio_interface/ei_handler.py | 4 +++- scripts/ezfio_interface/ezfio_generate_ocaml.py | 2 ++ src/Hartree_Fock/EZFIO.cfg | 2 +- 3 files changed, 6 insertions(+), 2 deletions(-) diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index 4424be6a..bdb52244 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/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_] diff --git a/scripts/ezfio_interface/ezfio_generate_ocaml.py b/scripts/ezfio_interface/ezfio_generate_ocaml.py index 9dd4c640..18863e7d 100755 --- a/scripts/ezfio_interface/ezfio_generate_ocaml.py +++ b/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", ";;"] diff --git a/src/Hartree_Fock/EZFIO.cfg b/src/Hartree_Fock/EZFIO.cfg index 5bb96a7f..87f1a878 100644 --- a/src/Hartree_Fock/EZFIO.cfg +++ b/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