# -*- coding: utf-8 -*-
# BFit - python program that fits a convex sum of
# positive basis functions to any probability distribution. .
#
# Copyright (C) 2020 The BFit Development Team.
#
# This file is part of BFit.
#
# BFit is free software; you can redistribute it and/or
# modify it under the terms of the GNU General Public License
# as published by the Free Software Foundation; either version 3
# of the License, or (at your option) any later version.
#
# BFit is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program; if not, see <http://www.gnu.org/licenses/>
#
# ---
r"""Obtain UGBS exponents from ygbs file."""
import inspect
import os
__all__ = ["get_ugbs_exponents"]
[docs]def get_ugbs_exponents(element):
r"""
Get the UGBS exponents of a element.
Parameters
----------
element : str
The element whose UGBS exponents are required.
Returns
-------
dict
Dictionary with keys "S" or "P" type orbitals and the items are the exponents for that
shell.
"""
assert isinstance(element, str)
path_to_function = os.path.abspath(inspect.getfile(get_ugbs_exponents))
path_to_function = path_to_function[:-13] # Remove parse_ugbs.py <- 13 characters
file_path = path_to_function + r"data/ygbs"
output = {"S" : [], "P" : [], "D" : [], "F" : []}
with open(file_path, "r", encoding="utf8") as f:
for line in f:
split_words = line.strip().split()
if len(split_words) > 0 and split_words[0].lower() == element.lower():
next_line = f.readline().strip().split()
output[split_words[1]].append(float(next_line[0]))
return output