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# -*- coding: utf-8 -*-
#
# Copyright (c) 2018, 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 Volume and related methods in cclib"""
from __future__ import print_function
import sys
import unittest
from cclib.method import volume
from cclib.parser import Gaussian
sys.path.insert(1, "..")
from ..test_data import getdatafile
class VolumeTest(unittest.TestCase):
def test_scinotation(self):
"""Does the scientific notation writer work as expected?"""
self.assertEqual(volume.scinotation(1./654), ' 1.52905E-03')
self.assertEqual(volume.scinotation(-1./654), '-1.52905E-03')
def test_wavefunction(self):
"""Does the volume occupied by the HOMO integrate to the correct
values?
"""
data_basis, _ = getdatafile(Gaussian, "basicGaussian09", ["dvb_sp.out"])
data_sp, _ = getdatafile(Gaussian, "basicGaussian09", ["dvb_sp.out"])
vol = volume.Volume((-3.0, -6.0, -2.0), (3.0, 6.0, 2.0), (0.25, 0.25, 0.25))
wavefn = volume.wavefunction(data_sp.atomcoords[0],
data_sp.mocoeffs[0][data_sp.homos[0]],
data_basis.gbasis, vol)
integral = wavefn.integrate()
integral_square = wavefn.integrate_square()
self.assertTrue(abs(integral) < 1e-6) # not necessarily true for all wavefns
self.assertTrue(abs(integral_square - 1.00) < 1e-3) # true for all wavefns
print(integral, integral_square)
def test_density(self):
"""Does the volume occupied by the combined electron density integrate
to the correct value?
"""
data_basis, _ = getdatafile(Gaussian, "basicGaussian09", ["dvb_sp.out"])
data_sp, _ = getdatafile(Gaussian, "basicGaussian09", ["dvb_sp.out"])
vol = volume.Volume((-3.0, -6.0, -2.0), (3.0, 6.0, 2.0), (0.25, 0.25, 0.25))
frontierorbs = [data_sp.mocoeffs[0][(data_sp.homos[0] - 3):(data_sp.homos[0] + 1)]]
density = volume.electrondensity(data_sp.atomcoords[0],
frontierorbs, data_basis.gbasis, vol)
integral = density.integrate()
self.assertTrue(abs(integral - 8.00) < 1e-2)
print("Combined Density of 4 Frontier orbitals=", integral)
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