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# -*- coding: utf-8 -*-
#
# Copyright (c) 2017, the cclib development team
#
# This file is part of cclib (http://cclib.github.io) and is distributed under
# the terms of the BSD 3-Clause License.
"""Calculate properties for electrons."""
import logging
import numpy
from cclib.method.calculationmethod import Method
class Electrons(Method):
"""A container for methods pertaining to electrons."""
def __init__(self, data, progress=None, loglevel=logging.INFO, logname="Log"):
self.required_attrs = ('atomnos','charge','coreelectrons','homos')
super(Electrons, self).__init__(data, progress, loglevel, logname)
def __str__(self):
"""Returns a string representation of the object."""
return "Electrons"
def __repr__(self):
"""Returns a representation of the object."""
return "Electrons"
def alpha(self):
"""Number of alpha electrons"""
return self.data.homos[0] + 1
def beta(self):
"""Number of beta electrons"""
return self.data.homos[-1] + 1
def count(self, core=False):
"""Returns the electron count in system.
Normally returns electrons used in calculation, but will include
core electrons in pseudopotentials if core is True.
"""
nelectrons = sum(self.data.atomnos) - self.data.charge
if core:
nelectrons += sum(self.data.coreelectrons)
return nelectrons
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