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# -*- coding: utf-8 -*-
#
# Copyright (c) 2023, 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 configuration interaction (CI) logfiles in cclib"""
import os
import unittest
import numpy
from skip import skipForParser
__filedir__ = os.path.realpath(os.path.dirname(__file__))
class GenericCISTest(unittest.TestCase):
"""Generic CIS(RHF)/STO-3G water unittest"""
nstates = 5
# First four singlet/triplet state excitation energies [wavenumber].
# Based on output in GAMESS test.
etenergies0 = numpy.array([98614.56, 114906.59, 127948.12, 146480.64])
etenergies1 = numpy.array([82085.34, 98999.11, 104077.89, 113978.37])
# First four singlet/triplet state excitation orbitals and coefficients.
# Tuples: (from MO, to MO, coefficient) - don't need spin indices.
# Based on output in GAMESS test (using the "dets" algorithm).
# Note that only coefficients larger than 0.1 are included here, as
# the Gaussian test does not contain smaller ones.
# The simple example of water should yield the same first 4 states in all programs.
# Note that the GAMESS test "water_cis_dets" calculates also triplet states,
# but the resulting transition dipoles and oscillator strengths are not correct
# and this file is not tested here (although it probably should be).
etsecs0 = [ [(4, 5, -1.0)],
[(4, 6, -1.0)],
[(3, 5, 0.96689)],
[(2, 5, 0.4407), (3, 6, 0.89770)] ]
etsecs1 = [ [(4, 5, 1.0)],
[(2, 6, -0.231), (3, 5, -0.9676)],
[(4, 6, 1.0)],
[(2, 5, -0.536), (3, 6, -0.843)] ]
etsecs_precision = 0.0005
@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 testetenergiesvalues(self):
""" Are etenergies within 50 wavenumbers of the correct values?"""
indices0 = [i for i in range(self.nstates) if self.data.etsyms[i][0] == "S"]
indices1 = [i for i in range(self.nstates) if self.data.etsyms[i][0] == "T"]
singlets = [self.data.etenergies[i] for i in indices0]
triplets = [self.data.etenergies[i] for i in indices1]
# All programs do singlets.
singletdiff = singlets[:4] - self.etenergies0
assert numpy.alltrue(singletdiff < 50)
# Not all programs do triplets (i.e. Jaguar).
if len(triplets) >= 4:
tripletdiff = triplets[:4] - self.etenergies1
assert numpy.alltrue(tripletdiff < 50)
@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?"""
etsec = self.data.etsecs[2] # Pick one with several contributors
sumofsec = sum([z*z for (x, y, z) in etsec])
assert abs(sumofsec-1.0) < 0.02
@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 testetsecsvalues(self):
""" Are etsecs correct and coefficients close to the correct values?"""
indices0 = [i for i in range(self.nstates) if self.data.etsyms[i][0] == "S"]
indices1 = [i for i in range(self.nstates) if self.data.etsyms[i][0] == "T"]
singlets = [self.data.etsecs[i] for i in indices0]
triplets = [self.data.etsecs[i] for i in indices1]
# All programs do singlets.
for i in range(4):
for exc in self.etsecs0[i]:
found = False
for s in singlets[i]:
if s[0][0] == exc[0] and s[1][0] == exc[1]:
found = True
assert abs(abs(s[2])-abs(exc[2])) < self.etsecs_precision
if not found:
self.fail(
f"Excitation {int(exc[0])}->{exc[1]} not found (singlet state {int(i)})"
)
# Not all programs do triplets (i.e. Jaguar).
if len(triplets) >= 4:
for i in range(4):
for exc in self.etsecs1[i]:
found = False
for s in triplets[i]:
if s[0][0] == exc[0] and s[1][0] == exc[1]:
found = True
assert abs(abs(s[2])-abs(exc[2])) < self.etsecs_precision
if not found:
self.fail(
f"Excitation {int(exc[0])}->{exc[1]} not found (triplet state {int(i)})"
)
class GAMESSCISTest(GenericCISTest):
"""Customized CIS(RHF)/STO-3G water unittest"""
def testnocoeffs(self):
"""Are natural orbital coefficients the right size?"""
assert self.data.nocoeffs.shape == (self.data.nmo, self.data.nbasis)
def testnooccnos(self):
"""Are natural orbital occupation numbers the right size?"""
assert self.data.nooccnos.shape == (self.data.nmo, )
class GaussianCISTest(GenericCISTest):
"""Customized CIS(RHF)/STO-3G water unittest"""
nstates = 10
def testnocoeffs(self):
"""Are natural orbital coefficients the right size?"""
assert self.data.nocoeffs.shape == (self.data.nmo, self.data.nbasis)
def testnooccnos(self):
"""Are natural orbital occupation numbers the right size?"""
assert self.data.nooccnos.shape == (self.data.nmo, )
class Jaguar83CISTest(GenericCISTest):
"""Customized CIS(RHF)/STO-3G water unittest"""
# The Jaguar8.3 job was created using 6-31G instead of STO-3G.
etsecs0 = [ [(4, 5, 0.99186)],
[(4, 6, -0.98594)],
[(3, 5, -0.98321)],
[(2, 5, 0.19240), (3, 6, -0.97090)] ]
etsecs1 = [ [(4, 5, 1.0)],
[(2, 6, -0.231), (3, 5, -0.9676)],
[(4, 6, 1.0)],
[(2, 5, -0.536), (3, 6, -0.843)] ]
class QChemCISTest(GenericCISTest):
"""Customized CIS(RHF)/STO-3G water unittest"""
nstates = 10
if __name__=="__main__":
import sys
sys.path.insert(1, os.path.join(__filedir__, ".."))
from test_data import DataSuite
suite = DataSuite(['CI'])
suite.testall()
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