def test_kinetic_h2o_nuclei():
# test against multiwfn 3.6 dev src
with path('chemtools.data', 'data_multiwfn36_fchk_h2o_q+0_ub3lyp_ccpvtz.npz') as fname:
data = np.load(str(fname))
tool = KED(data['nuc_dens'], data['nuc_grad'], data['nuc_lap'], data['nuc_ked_pd'])
# check attributes
assert_allclose(tool.density, data['nuc_dens'], rtol=1.e-6, atol=0.)
assert_allclose(tool.gradient, data['nuc_grad'], rtol=1.e-6, atol=0.)
assert_allclose(tool.laplacian, data['nuc_lap'], rtol=1.e-6, atol=0.)
# check ked at the position of nuclei
assert_allclose(tool.ked_positive_definite, data['nuc_ked_pd'], rtol=1.e-5, atol=0.)
assert_allclose(tool.ked_hamiltonian, data['nuc_ked_ham'], rtol=1.e-5, atol=0.)
assert_allclose(tool.ked_general(alpha=0.), data['nuc_ked_ham'], rtol=1.e-5, atol=0.)
def test_kinetic_from_molecule_ch4_uhf_ccpvdz():
# load data computed with Fortran code
with path("chemtools.data", "data_fortran_ch4_uhf_ccpvdz.npz") as fname:
data = np.load(str(fname))
# test from_molecule initialization with exp_beta & check against Fortran code
with path("chemtools.data", "ch4_uhf_ccpvdz.fchk") as fname:
molecule = Molecule.from_file(fname)
tool = KED.from_molecule(molecule, data['points'])
print('tool = ', tool)
check_kinetic_energy_density(tool, data)
# test from_molecule initialization without exp_beta & check against Fortran code
del molecule._exp_beta
with path("chemtools.data", "ch4_uhf_ccpvdz.fchk") as fname:
molecule = Molecule.from_file(fname)
tool = KED.from_molecule(molecule, data['points'])
check_kinetic_energy_density(tool, data)
def test_kinetic_from_file_ch4_rhf_ccpvdz():
# load data computed with Fortran code
with path("chemtools.data", "data_fortran_ch4_uhf_ccpvdz.npz") as fname:
data = np.load(str(fname))
# test from_file initialization & check against Fortran code
with path("chemtools.data", "ch4_uhf_ccpvdz.fchk") as fname:
tool = KED.from_file(fname, data['points'])
check_kinetic_energy_density(tool, data)
def test_kinetic_raises_ked_h2o_nuclei():
# test against multiwfn 3.6 dev src
with path('chemtools.data', 'data_multiwfn36_fchk_h2o_q+0_ub3lyp_ccpvtz.npz') as fname:
data = np.load(str(fname))
tool = KED(data['nuc_dens'], data['nuc_grad'], data['nuc_lap'], None)
# check attributes
assert_allclose(tool.density, data['nuc_dens'], rtol=1.e-6, atol=0.)
assert_allclose(tool.gradient, data['nuc_grad'], rtol=1.e-6, atol=0.)
assert_raises(ValueError, lambda: tool.ked_positive_definite)
assert_raises(ValueError, lambda: tool.ked_hamiltonian)
assert_raises(ValueError, tool.ked_general, 1.0)
