# -*- coding: utf-8 -*-
"""Global control parameters for DFTB+
"""
import logging
import seamm
logger = logging.getLogger(__name__)
[docs]
class DOSParameters(seamm.Parameters):
"""The control parameters for the band structure."""
#:
parameters = {
"k-grid method": {
"default": "grid spacing",
"kind": "string",
"default_units": "",
"enumeration": ("supercell folding", "grid spacing"),
"format_string": "",
"description": "Specify k-space grid using:",
"help_text": ("How to specify the k-space integration grid."),
},
"na": {
"default": 10,
"kind": "integer",
"default_units": "",
"enumeration": None,
"format_string": "",
"description": "NPoints in a:",
"help_text": (
"Number of points in the first direction of the Brillouin zone."
),
},
"nb": {
"default": 10,
"kind": "integer",
"default_units": "",
"enumeration": None,
"format_string": "",
"description": "NPoints in b:",
"help_text": (
"Number of points in the second direction of the Brillouin zone."
),
},
"nc": {
"default": 10,
"kind": "integer",
"default_units": "",
"enumeration": None,
"format_string": "",
"description": "NPoints in c:",
"help_text": (
"Number of points in the third direction of the Brillouin zone."
),
},
"k-spacing": {
"default": 0.05,
"kind": "float",
"default_units": "1/Å",
"enumeration": None,
"format_string": "",
"description": "K-spacing:",
"help_text": "The spacing of the grid in reciprocal space.",
},
"results": {
"default": {},
"kind": "dictionary",
"default_units": None,
"enumeration": tuple(),
"format_string": "",
"description": "results",
"help_text": ("The results to save to variables or in " "tables. "),
},
"create tables": {
"default": "yes",
"kind": "boolean",
"default_units": None,
"enumeration": ("yes", "no"),
"format_string": "",
"description": "Create tables as needed:",
"help_text": (
"Whether to create tables as needed for "
"results being saved into tables."
),
},
}
def __init__(self, defaults={}, data=None):
"""Initialize the instance, by default from the default
parameters given in the class"""
super().__init__(defaults={**DOSParameters.parameters, **defaults}, data=data)
