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# Copyright (c) 2024, 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 Moller-Plesset logfiles in cclib"""
import numpy
class GenericMP2Test:
"""Generic MP2 unittest"""
level = 2
def testsizeandshape(self, data) -> None:
"""(MP2) Are the dimensions of mpenergies correct?"""
assert data.mpenergies.shape == (len(data.scfenergies), self.level - 1)
def testsign(self, data) -> None:
"""Are the Moller-Plesset corrections negative?"""
if self.level == 2:
corrections = data.mpenergies[:, 0] - data.scfenergies
else:
corrections = data.mpenergies[:, self.level - 2] - data.mpenergies[:, self.level - 3]
assert numpy.all(corrections < 0.0)
class GenericMP3Test(GenericMP2Test):
"""Generic MP3 unittest"""
level = 3
class GenericMP4SDQTest(GenericMP2Test):
"""Generic MP4(SDQ) unittest"""
level = 4
class GenericMP4SDTQTest(GenericMP2Test):
"""Generic MP4(SDTQ) unittest"""
level = 4
class GenericMP5Test(GenericMP2Test):
"""Generic MP5 unittest"""
level = 5
class GaussianMP2Test(GenericMP2Test):
"""Customized MP2 unittest"""
def testnocoeffs(self, data) -> None:
"""Are natural orbital coefficients the right size?"""
assert data.nocoeffs.shape == (data.nmo, data.nbasis)
def testnocoeffs(self, data) -> None:
"""Are natural orbital occupation numbers the right size?"""
assert data.nooccnos.shape == (data.nmo,)
class GaussianMP3Test(GenericMP2Test):
"""Customized MP3 unittest"""
level = 3
class GaussianMP4SDQTest(GenericMP2Test):
"""Customized MP4-SDQ unittest"""
level = 4
class GaussianMP4SDTQTest(GenericMP2Test):
"""Customized MP4-SDTQ unittest"""
level = 4
class QChemMP4SDQTest(GenericMP2Test):
"""Customized MP4-SDQ unittest"""
level = 4
class QChemMP4SDTQTest(GenericMP2Test):
"""Customized MP4-SD(T)Q unittest"""
level = 5
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