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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 logfiles related to basis sets"""
import pytest
class GenericBasisTest:
"""Generic basis set unittest"""
# The number of contraction per atom, by atom number.
contractions = {1: 1, 6: 3}
# Number of components in each contraction by subshell type,
# so that we can infer nbasis from gbasis. Note how we assume
# the basis set is not is spherical representation.
names = ["S", "P", "D", "F", "G"]
multiple = {"S": 1, "P": 3, "D": 6, "F": 10, "G": 15}
multiple_spher = {"S": 1, "P": 3, "D": 5, "F": 7, "G": 9}
spherical = False
# These are the expected exponents and coefficients for the first
# Gaussians in particular shells for hydrogen and carbon atoms.
gbasis_H_1s_func0 = [3.42525, 0.15433]
gbasis_C_2s_func0 = [2.9412, -0.1000]
gbasis_C_2p_func0 = [2.9412, 0.1559]
def testgbasis(self, data) -> None:
"""Is gbasis the right length?"""
assert data.natom == len(data.gbasis)
def testnames(self, data) -> None:
"""Are the name of basis set functions acceptable?"""
for atom in data.gbasis:
for fns in atom:
assert fns[0] in self.names, f"{fns[0]} not one of S or P"
def testsizeofbasis(self, data) -> None:
"""Is the basis set the correct size?"""
total = 0
multiple = self.multiple_spher if self.spherical else self.multiple
for atom in data.gbasis:
for ftype, contraction in atom:
total += multiple[ftype]
assert data.nbasis == total
def testcontractions(self, data) -> None:
"""Are the number of contractions on all atoms correct?"""
for iatom, atom in enumerate(data.gbasis):
atomno = data.atomnos[iatom]
assert len(atom) == self.contractions[atomno]
def testprimitives(self, data) -> None:
"""Are all primitives 2-tuples?"""
for atom in data.gbasis:
for ftype, contraction in atom:
for primitive in contraction:
assert len(primitive) == 2
def testcoeffs(self, data) -> None:
"""Are the atomic basis set exponents and coefficients correct?"""
for iatom, atom in enumerate(data.gbasis):
if data.atomnos[iatom] == 1:
coeffs = atom[0][1]
assert round(abs(coeffs[0][0] - self.gbasis_H_1s_func0[0]), 4) == 0
assert round(abs(coeffs[0][1] - self.gbasis_H_1s_func0[1]), 4) == 0
else:
s_coeffs = atom[1][1]
p_coeffs = atom[2][1]
assert round(abs(s_coeffs[0][0] - self.gbasis_C_2s_func0[0]), 4) == 0
assert round(abs(p_coeffs[0][0] - self.gbasis_C_2p_func0[0]), 4) == 0
assert round(abs(s_coeffs[0][1] - self.gbasis_C_2s_func0[1]), 4) == 0
assert round(abs(p_coeffs[0][1] - self.gbasis_C_2p_func0[1]), 4) == 0
def testatomcoords(self, data) -> None:
"""Are the dimensions of atomcoords 1 x natom x 3?"""
expected_shape = (1, data.natom, 3)
assert data.atomcoords.shape == expected_shape
class JaguarBasisTest(GenericBasisTest):
"""Customized basis set unittest"""
# For some reason, Jaguar seems to use slightly different coefficients for
# contractions in the STO-3G basis set. Or perhaps we don't understand something.
gbasis_H_1s_func0 = [3.42525, 0.24050]
gbasis_C_2s_func0 = [2.941249, -0.29565]
gbasis_C_2p_func0 = [2.941249, 0.22135]
class GenericBigBasisTest(GenericBasisTest):
"""Generic big basis set unittest"""
contractions = {6: 20}
@pytest.mark.skip("Write up a new test, and/or revise the one inherited.")
def testcoeffs(self, data):
"""Are the basis set coefficients correct?"""
assert True
@pytest.mark.skip("# of contractions is 20 for VQZ, but 29 for CVQZ; unify files first.")
def testcontractions(self, data):
""""""
assert True
class DALTONBigBasisTest(GenericBigBasisTest):
"""Customized big basis set unittest"""
spherical = True
class GaussianBigBasisTest(GenericBigBasisTest):
"""Customized big basis set unittest"""
spherical = True
class JaguarBigBasisTest(GenericBigBasisTest):
"""Customized big basis set unittest"""
spherical = True
# Jaguar only goes up to F functions.
names = ["S", "P", "D", "F"]
class MolcasBigBasisTest(GenericBigBasisTest):
"""Customized big basis set unittest"""
spherical = True
class MolproBigBasisTest(GenericBigBasisTest):
"""Customized big basis set unittest"""
spherical = True
class Psi4BigBasisTest(GenericBigBasisTest):
"""Customized big basis set unittest"""
spherical = True
class QChemBigBasisTest(GenericBigBasisTest):
"""Customized big basis set unittest"""
spherical = True
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