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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.
"""Test single point time-dependent logfiles in cclib"""
import os
import unittest
import numpy
from skip import skipForParser
__filedir__ = os.path.realpath(os.path.dirname(__file__))
class GenericTDTest(unittest.TestCase):
"""Generic time-dependent HF/DFT unittest"""
number = 5
expected_l_max = 41000
@skipForParser('DALTON', 'etoscs are not parsed')
@skipForParser('Molcas','The parser is still being developed so we skip this test')
@skipForParser('Turbomole','The parser is still being developed so we skip this test')
def testenergies(self):
"""Is the l_max reasonable?"""
self.assertEqual(len(self.data.etenergies), self.number)
# Note that if all oscillator strengths are zero (like for triplets)
# then this will simply pick out the first energy.
idx_lambdamax = numpy.argmax(self.data.etoscs)
self.assertAlmostEqual(self.data.etenergies[idx_lambdamax], self.expected_l_max, delta=5000)
@skipForParser('DALTON', 'Oscillator strengths will have to be calculated, not just parsed.')
@skipForParser('Molcas','The parser is still being developed so we skip this test')
@skipForParser('Turbomole','The parser is still being developed so we skip this test')
def testoscs(self):
"""Is the maximum of etoscs in the right range?"""
self.assertEqual(len(self.data.etoscs), self.number)
self.assertAlmostEqual(max(self.data.etoscs), 0.67, delta=0.1)
@skipForParser('DALTON', '???')
@skipForParser('Molcas','The parser is still being developed so we skip this test')
@skipForParser('Turbomole','The parser is still being developed so we skip this test')
def testsecs(self):
"""Is the sum of etsecs close to 1?"""
self.assertEqual(len(self.data.etsecs), self.number)
lowestEtrans = self.data.etsecs[1]
sumofsec = sum([z*z for (x, y, z) in lowestEtrans])
self.assertAlmostEqual(sumofsec, 1.0, delta=0.16)
@skipForParser('DALTON', '???')
@skipForParser('Molcas','The parser is still being developed so we skip this test')
@skipForParser('Turbomole','The parser is still being developed so we skip this test')
def testsecs_transition(self):
"""Is the lowest E transition from the HOMO or to the LUMO?"""
idx_minenergy = numpy.argmin(self.data.etoscs)
sec = self.data.etsecs[idx_minenergy]
t = [(c*c, s, e) for (s, e, c) in sec]
t.sort()
t.reverse()
self.assert_(t[0][1][0] == self.data.homos[0] or
t[0][2][0] == self.data.homos[0]+1, t[0])
@skipForParser('Molcas','The parser is still being developed so we skip this test')
@skipForParser('Turbomole','The parser is still being developed so we skip this test')
def testsymsnumber(self):
"""Is the length of etsyms correct?"""
self.assertEqual(len(self.data.etsyms), self.number)
class ADFTDDFTTest(GenericTDTest):
"""Customized time-dependent DFT unittest"""
number = 5
def testsecs(self):
"""Is the sum of etsecs close to 1?"""
self.assertEqual(len(self.data.etsecs), self.number)
lowestEtrans = self.data.etsecs[1]
#ADF squares the etsecs
sumofsec = sum([z for (x, y, z) in lowestEtrans])
self.assertAlmostEqual(sumofsec, 1.0, delta=0.16)
class DALTONTDTest(GenericTDTest):
"""Customized time-dependent HF/DFT unittest"""
number = 20
class GaussianTDDFTTest(GenericTDTest):
"""Customized time-dependent HF/DFT unittest"""
expected_l_max = 48000
def testrotatsnumber(self):
"""Is the length of etrotats correct?"""
self.assertEqual(len(self.data.etrotats), self.number)
class GAMESSUSTDDFTTest(GenericTDTest):
"""Customized time-dependent HF/DFT unittest"""
number = 10
class JaguarTDDFTTest(GenericTDTest):
"""Customized time-dependent HF/DFT unittest"""
expected_l_max = 48000
def testoscs(self):
"""Is the maximum of etoscs in the right range?"""
self.assertEqual(len(self.data.etoscs), self.number)
self.assertAlmostEqual(max(self.data.etoscs), 1.0, delta=0.2)
class OrcaTDDFTTest(GenericTDTest):
"""Customized time-dependent HF/DFT unittest"""
number = 10
expected_l_max = 48000
def testoscs(self):
"""Is the maximum of etoscs in the right range?"""
self.assertEqual(len(self.data.etoscs), self.number)
self.assertAlmostEqual(max(self.data.etoscs), .09, delta=0.01)
class QChemTDDFTTest(GenericTDTest):
"""Customized time-dependent HF/DFT unittest"""
number = 10
expected_l_max = 48000
def testoscs(self):
"""Is the maximum of etoscs in the right range?"""
self.assertEqual(len(self.data.etoscs), self.number)
self.assertAlmostEqual(max(self.data.etoscs), 0.9, delta=0.1)
class GenericTDDFTtrpTest(GenericTDTest):
"""Generic time-dependent HF/DFT (triplet) unittest"""
number = 5
expected_l_max = 24500
def testoscs(self):
"""Triplet excitations should be disallowed."""
self.assertEqual(len(self.data.etoscs), self.number)
self.assertAlmostEqual(max(self.data.etoscs), 0.0, delta=0.01)
class OrcaROCISTest(GenericTDTest):
"""Customized test for ROCIS"""
number = 57
expected_l_max = 2316970.8
n_spectra = 9
def testoscs(self):
"""Is the maximum of etoscs in the right range?"""
self.assertEqual(len(self.data.etoscs), self.number)
self.assertAlmostEqual(max(self.data.etoscs), 0.015, delta=0.1)
def testTransprop(self):
"""Check the number of spectra parsed"""
self.assertEqual(len(self.data.transprop), self.n_spectra)
tddft_length = 'ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS'
self.assertIn(tddft_length, self.data.transprop)
def testsymsnumber(self):
"""ORCA ROCIS has no symmetry"""
pass
def testsecs(self):
"""ROCIS does not form singly excited configurations (secs)"""
pass
def testsecs_transition(self):
"""ROCIS does not form singly excited configurations (secs)"""
pass
if __name__=="__main__":
import sys
sys.path.insert(1, os.path.join(__filedir__, ".."))
from test_data import DataSuite
suite = DataSuite(['TD'])
suite.testall()
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