LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Code Issues Releases Wiki Activity

Add mo_guess into EZFIO.cfg

Browse Source
This commit is contained in:
Thomas Applencourt 2015-03-30 16:50:27 +02:00
parent 96d69921ff
commit 4c3803f383
3 changed files with 6 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
scripts/ezfio_interface/ei_handler.py
View File

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

2
scripts/ezfio_interface/ezfio_generate_ocaml.py
View File

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

2
src/Hartree_Fock/EZFIO.cfg
View File

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