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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 coupled cluster logfiles"""
import os
import unittest
import numpy
import pytest
__filedir__ = os.path.realpath(os.path.dirname(__file__))
class GenericCCTest(unittest.TestCase):
"""Generic coupled cluster unittest"""
rel_thresh = 1.0e-4
def testsizeandshape(self):
"""Are the dimensions of ccenergies correct?"""
assert self.data.ccenergies.shape == \
(len(self.data.scfenergies),)
def testsign(self):
"""Are the coupled cluster corrections negative?"""
corrections = self.data.ccenergies - self.data.scfenergies
assert numpy.alltrue(corrections < 0.0)
class GenericCC2Test(GenericCCTest):
# Turbomole 7.4
corr_energy = -1.1508051574141973
def testenergycc2(self):
"""Is the CC2 correlation energy within the target?"""
e_scf = self.data.scfenergies[0]
e_cc = self.data.ccenergies[0]
e_corr = e_cc - e_scf
assert pytest.approx(e_corr, rel=self.rel_thresh) == self.corr_energy
class GenericCCDTest(GenericCCTest):
# Q-Chem 5.4
corr_energy = -1.4435403900740766
def testenergyccd(self):
"""Is the CCD correlation energy within the target?"""
e_scf = self.data.scfenergies[0]
e_cc = self.data.ccenergies[0]
e_corr = e_cc - e_scf
assert pytest.approx(e_corr, rel=self.rel_thresh) == self.corr_energy
class GenericCCSDTest(GenericCCTest):
# Q-Chem 5.4
corr_energy = -1.4518567335733223
def testenergyccsd(self):
"""Is the CCSD correlation energy within the target?"""
e_scf = self.data.scfenergies[0]
e_cc = self.data.ccenergies[0]
e_corr = e_cc - e_scf
assert pytest.approx(e_corr, rel=self.rel_thresh) == self.corr_energy
class GenericCCSDPTTest(GenericCCTest):
# Q-Chem 5.4
corr_energy = -1.4539460237174353
def testenergyccsdpt(self):
"""Is the CCSD(T) correlation energy within the target?"""
e_scf = self.data.scfenergies[0]
e_cc = self.data.ccenergies[0]
e_corr = e_cc - e_scf
assert pytest.approx(e_corr, rel=self.rel_thresh) == self.corr_energy
class DALTONCCSDPTTest(GenericCCSDPTTest):
# DALTON 2015
corr_energy = -0.39526637011522325
class GamessCCDTest(GenericCCDTest):
# GAMESS-US 2018
corr_energy = -5.633089378137811
class GamessCCSDTest(GenericCCSDTest):
# GAMESS-US 2018
corr_energy = -5.655488429741581
class GamessCCSDPTTest(GenericCCSDPTTest):
# GAMESS-US 2018
corr_energy = -5.734634247949089
class MolcasCCSDTest(GenericCCSDTest):
# OpenMolcas 18.0
corr_energy = -1.3796976452617855
class MolproCCDTest(GenericCCDTest):
# Molpro 2012
corr_energy = -5.76891848850255
class MolproCCSDTest(GenericCCSDTest):
# Molpro 2012
corr_energy = -5.790734939563208
class MolproCCSDPTTest(GenericCCSDPTTest):
# Molpro 2012
corr_energy = -5.876248590504929
class NWChemCCSDPTTest(GenericCCSDPTTest):
# NWChem 7.0
corr_energy = -1.4559748390679488
class OrcaCCSDTest(GenericCCSDTest):
# ORCA 5.0
corr_energy = -1.3582212909295777
class OrcaCCSDPTTest(GenericCCSDPTTest):
# ORCA 5.0
corr_energy = -1.360085161959887
class Psi4CCSDTest(GenericCCSDTest):
# Psi4 1.3.1
corr_energy = -1.4538882732524598
class Psi4CCSDPTTest(GenericCCSDPTTest):
# Psi4 1.3.1
corr_energy = -1.4559754695608262
class TurbomoleCCSDTest(GenericCCSDTest):
# TODO The two Turbomole CCSD(T) energies aren't similar...
rel_thresh = 5.0e-3
# Turbomole 7.4
corr_energy = -1.3877950772714485
if __name__ == "__main__":
import sys
sys.path.insert(1, os.path.join(__filedir__, ".."))
from test_data import DataSuite
suite = DataSuite(['CC'])
suite.testall()
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