def test_outer_shell_energies():
"""Tests that the outer shell energies have the correct units."""
settings = read_input('data/materials/pmma.yaml')
if not check_settings(settings, cstool_model):
raise ValueError("Parsed settings do not conform the model.")
fn = outer_shell_energies(settings)
K = np.logspace(1, 4, 100) * units.eV
osi = fn(K)
assert osi.shape == (100, )
assert osi.dimensionality == units('eV').dimensionality
def test_ionization_shells():
"""Tests that the ionization shells have the correct shape and units."""
settings = read_input('data/materials/pmma.yaml')
if not check_settings(settings, cstool_model):
raise ValueError("Parsed settings do not conform the model.")
shells = ionization_shells(settings)
assert len(shells) > 0
for shell in shells:
assert shell['B'].dimensionality == units('eV').dimensionality
assert shell['K'].dimensionality == units('eV').dimensionality
assert shell['cs'].dimensionality == units('m^2').dimensionality
def test_phonon_cs_fn_dual():
"""Tests that the phonon subroutine returns a function that
can handle arrays and returns correct units."""
settings = read_input('data/materials/pmma.yaml')
if not check_settings(settings, cstool_model):
raise ValueError("Parsed settings do not conform the model.")
fn = phonon_cs_fn(settings)
W = np.logspace(-2, 3, 100) * units.eV
theta = np.linspace(0, np.pi, 100) * units.rad
cs = fn(theta, W[:, None])
assert cs.shape == (100, 100)
assert cs.dimensionality == units('m²/sr').dimensionality
def test_inelastic_cs_fn():
"""Tests that the inelastic subroutine returns a function that
can handle arrays and returns correct units."""
settings = read_input('data/materials/pmma.yaml')
if not check_settings(settings, cstool_model):
raise ValueError("Parsed settings do not conform the model.")
fn = inelastic_cs_fn(settings)
K = np.logspace(1, 4, 100) * units.eV
W = np.logspace(-4, 4, 100) * units.eV
cs = fn(K, W[:, None])
print(cs)
assert cs.shape == (100, 100)
assert cs.dimensionality == units('m²/eV').dimensionality
K,
P,
sampling=np.max([100000, int(np.ceil((K - K0) / max_interval))]))
if __name__ == "__main__":
import argparse
parser = argparse.ArgumentParser(
description='Create HDF5 file from material definition.')
parser.add_argument('material_file',
type=str,
help="Filename of material in YAML format.")
args = parser.parse_args()
s = read_input(args.material_file)
print(pprint_settings(cstool_model, s))
print()
print("Phonon loss: {:~P}".format(s.phonon.energy_loss))
print("Total molar weight: {:~P}".format(s.M_tot))
print("Number density: {:~P}".format(s.rho_n))
print("Brillouin zone energy: {:~P}".format(s.phonon.E_BZ))
print("Barrier energy: {:~P}".format(s.band_structure.barrier))
print()
print("# Computing Mott cross-sections using ELSEPA.")
e_mcs = np.logspace(1, 5, 145) * units.eV
f_mcs = s_mott_cs(s, e_mcs, split=12, mabs=False)
with NCDisplay() as display: