1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
|
# -*- 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.
"""Test the various population analyses (MPA, LPA, CSPA) in cclib"""
from __future__ import print_function
import sys
import os
import logging
import unittest
import numpy
from cclib.method import MPA, LPA, CSPA
from cclib.parser import Gaussian
sys.path.insert(1, "..")
from ..test_data import getdatafile
class GaussianMPATest(unittest.TestCase):
"""Mulliken Population Analysis test"""
def setUp(self):
self.data, self.logfile = getdatafile(Gaussian, "basicGaussian03", ["dvb_un_sp.out"])
self.analysis = MPA(self.data)
self.analysis.logger.setLevel(0)
self.analysis.calculate()
def testsumcharges(self):
"""Do the Mulliken charges sum up to the total formal charge?"""
formalcharge = sum(self.data.atomnos) - self.data.charge
totalpopulation = sum(self.analysis.fragcharges)
self.assertAlmostEqual(totalpopulation, formalcharge, delta=1.0e-3)
def testsumspins(self):
"""Do the Mulliken spins sum up to the total formal spin?"""
formalspin = self.data.homos[0] - self.data.homos[1]
totalspin = sum(self.analysis.fragspins)
self.assertAlmostEqual(totalspin, formalspin, delta=1.0e-3)
class GaussianLPATest(unittest.TestCase):
"""Lowdin Population Analysis test"""
def setUp(self):
self.data, self.logfile = getdatafile(Gaussian, "basicGaussian03", ["dvb_un_sp.out"])
self.analysis = LPA(self.data)
self.analysis.logger.setLevel(0)
self.analysis.calculate()
def testsumcharges(self):
"""Do the Lowdin charges sum up to the total formal charge?"""
formalcharge = sum(self.data.atomnos) - self.data.charge
totalpopulation = sum(self.analysis.fragcharges)
self.assertAlmostEqual(totalpopulation, formalcharge, delta=0.001)
def testsumspins(self):
"""Do the Lowdin spins sum up to the total formal spin?"""
formalspin = self.data.homos[0] - self.data.homos[1]
totalspin = sum(self.analysis.fragspins)
self.assertAlmostEqual(totalspin, formalspin, delta=1.0e-3)
class GaussianCSPATest(unittest.TestCase):
"""C-squared Population Analysis test"""
def setUp(self):
self.data, self.logfile = getdatafile(Gaussian, "basicGaussian03", ["dvb_un_sp.out"])
self.analysis = CSPA(self.data)
self.analysis.logger.setLevel(0)
self.analysis.calculate()
def testsumcharges(self):
"""Do the CSPA charges sum up to the total formal charge?"""
formalcharge = sum(self.data.atomnos) - self.data.charge
totalpopulation = sum(self.analysis.fragcharges)
self.assertAlmostEqual(totalpopulation, formalcharge, delta=1.0e-3)
def testsumspins(self):
"""Do the CSPA spins sum up to the total formal spin?"""
formalspin = self.data.homos[0] - self.data.homos[1]
totalspin = sum(self.analysis.fragspins)
self.assertAlmostEqual(totalspin, formalspin, delta=1.0e-3)
tests = [GaussianMPATest, GaussianLPATest, GaussianCSPATest]
if __name__ == "__main__":
for test in tests:
thistest = unittest.makeSuite(test)
unittest.TextTestRunner(verbosity=2).run(thistest)
|
