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Refactoring using pre-commit setting

This commit is contained in:
Atsushi Togo 2021-10-15 19:30:08 +09:00
parent 1cc5e03c27
commit 994bda2f36
21 changed files with 113 additions and 36 deletions
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2
example/zb-ZnTe-PBEsol/launch_phono3py_ZnTe_PBEsol_222.py
View File

@ -12,6 +12,7 @@ Dict = DataFactory("dict")
def get_settings(cutoff_energy, is_nac=False):
"""Set up parameters."""
unitcell_str = """ Zn Te
1.0
6.0653118499999996 0.0000000000000000 0.0000000000000000
@ -99,6 +100,7 @@ Direct
def launch_phono3py(cutoff_energy=350, is_nac=False):
"""Launch calculation."""
structure, forces_config, nac_config, phonon_settings = get_settings(
cutoff_energy, is_nac
)

12
phono3py/api_isotope.py
View File

@ -1,3 +1,4 @@
"""API for isotope scattering."""
# Copyright (C) 2019 Atsushi Togo
# All rights reserved.
#
@ -37,7 +38,9 @@ from phonopy.units import VaspToTHz
from phono3py.other.isotope import Isotope
class Phono3pyIsotope(object):
class Phono3pyIsotope:
"""Class to calculate isotope scattering."""
def __init__(
self,
mesh,
@ -51,6 +54,7 @@ class Phono3pyIsotope(object):
cutoff_frequency=None,
lapack_zheev_uplo="L",
):
"""Init method."""
if sigmas is None:
self._sigmas = [
None,
@ -72,13 +76,16 @@ class Phono3pyIsotope(object):
@property
def dynamical_matrix(self):
"""Return dynamical matrix class instance."""
return self._iso.dynamical_matrix
@property
def grid(self):
"""Return BZGrid class instance."""
return self._iso.bz_grid
def run(self, grid_points):
"""Calculate isotope scattering."""
gamma = np.zeros(
(len(self._sigmas), len(grid_points), len(self._iso.band_indices)),
dtype="double",
@ -121,6 +128,7 @@ class Phono3pyIsotope(object):
frequency_scale_factor=None,
decimals=None,
):
"""Initialize dynamical matrix."""
self._primitive = primitive
self._iso.init_dynamical_matrix(
fc2,
@ -132,8 +140,10 @@ class Phono3pyIsotope(object):
)
def set_sigma(self, sigma):
"""Set sigma. None means tetrahedron method."""
self._iso.set_sigma(sigma)
@property
def gamma(self):
"""Return calculated isotope scattering."""
return self._gamma

11
phono3py/api_jointdos.py
View File

@ -1,3 +1,4 @@
"""API for joint-density-of-states calculation."""
# Copyright (C) 2019 Atsushi Togo
# All rights reserved.
#
@ -41,7 +42,9 @@ from phono3py.phonon.grid import BZGrid
from phono3py.file_IO import write_joint_dos
class Phono3pyJointDos(object):
class Phono3pyJointDos:
"""Class to calculate joint-density-of-states."""
def __init__(
self,
supercell,
@ -63,6 +66,7 @@ class Phono3pyJointDos(object):
output_filename=None,
log_level=0,
):
"""Init method."""
if sigmas is None:
self._sigmas = [None]
else:
@ -104,9 +108,11 @@ class Phono3pyJointDos(object):
@property
def grid(self):
"""Return BZGrid class instance."""
return self._bz_grid
def run(self, grid_points, write_jdos=False):
"""Calculate joint-density-of-states."""
if self._log_level:
print(
"--------------------------------- Joint DOS "
@ -151,14 +157,17 @@ class Phono3pyJointDos(object):
@property
def dynamical_matrix(self):
"""Return DynamicalMatrix class instance."""
return self._jdos.dynamical_matrix
@property
def frequency_points(self):
"""Return frequency points."""
return self._jdos.frequency_points
@property
def joint_dos(self):
"""Return calculated joint-density-of-states."""
return self._jdos.joint_dos
def _write(self, gp, sigma=None):

6
phono3py/cui/show_log.py
View File

@ -1,3 +1,4 @@
"""Utilities to show various logs for main CUI script."""
# Copyright (C) 2015 Atsushi Togo
# All rights reserved.
#
@ -40,6 +41,7 @@ from phonopy.structure.cells import print_cell
def show_general_settings(
settings, run_mode, phono3py, cell_filename, input_filename, output_filename
):
"""Show general setting information."""
is_primitive_axes_auto = (
type(phono3py.primitive_matrix) is str and phono3py.primitive_matrix == "auto"
)
@ -84,6 +86,7 @@ def show_general_settings(
def show_phono3py_cells(phono3py, settings):
"""Show crystal structures."""
symmetry = phono3py.symmetry
primitive = phono3py.primitive
supercell = phono3py.supercell
@ -104,6 +107,7 @@ def show_phono3py_cells(phono3py, settings):
def show_phono3py_force_constants_settings(settings):
"""Show force constants settings."""
read_fc3 = settings.read_fc3
read_fc2 = settings.read_fc2
symmetrize_fc3r = settings.is_symmetrize_fc3_r or settings.fc_symmetry
@ -138,6 +142,7 @@ def show_phono3py_force_constants_settings(settings):
def show_phono3py_settings(phono3py, settings, updated_settings, log_level):
"""Show general calculation settings."""
sigmas = updated_settings["sigmas"]
temperatures = updated_settings["temperatures"]
temperature_points = updated_settings["temperature_points"]
@ -227,6 +232,7 @@ def show_phono3py_settings(phono3py, settings, updated_settings, log_level):
def show_grid_points(grid_points):
"""Show grid point list."""
text = "Grid point to be calculated: "
if len(grid_points) > 8:
for i, gp in enumerate(grid_points):

3
phono3py/cui/triplets_info.py
View File

@ -1,3 +1,4 @@
"""Show and write triplets information."""
# Copyright (C) 2015 Atsushi Togo
# All rights reserved.
#
@ -49,6 +50,7 @@ def write_grid_points(
compression="gzip",
filename=None,
):
"""Write grid points into files."""
ir_grid_points, ir_grid_weights = _get_ir_grid_points(
bz_grid, is_kappa_star=is_kappa_star
)
@ -101,6 +103,7 @@ def write_grid_points(
def show_num_triplets(
primitive, bz_grid, band_indices=None, grid_points=None, is_kappa_star=True
):
"""Show numbers of triplets at grid points."""
tp_nums = _TripletsNumbers(bz_grid, is_kappa_star=is_kappa_star)
num_band = len(primitive) * 3
if band_indices is None:

4
phono3py/interface/calculator.py
View File

@ -1,3 +1,4 @@
"""Utilities of calculator interfaces."""
# Copyright (C) 2020 Atsushi Togo
# All rights reserved.
#
@ -55,6 +56,7 @@ calculator_info = {
def get_default_displacement_distance(interface_mode):
"""Return default displacement distances for calculators."""
if interface_mode in ("qe", "abinit", "turbomole"):
displacement_distance = 0.06
elif interface_mode == "crystal":
@ -65,6 +67,7 @@ def get_default_displacement_distance(interface_mode):
def get_additional_info_to_write_supercells(interface_mode, supercell_matrix):
"""Return additional information to write supercells for calculators."""
additional_info = {}
if interface_mode == "crystal":
additional_info["template_file"] = "TEMPLATE3"
@ -75,6 +78,7 @@ def get_additional_info_to_write_supercells(interface_mode, supercell_matrix):
def get_additional_info_to_write_fc2_supercells(
interface_mode, phonon_supercell_matrix
):
"""Return additional information to write fc2-supercells for calculators."""
additional_info = {}
if interface_mode == "qe":
additional_info["pre_filename"] = "supercell_fc2"

2
phono3py/interface/fc_calculator.py
View File

@ -1,3 +1,4 @@
"""Interfaces for force constants calculators."""
# Copyright (C) 2019 Atsushi Togo
# All rights reserved.
#
@ -83,7 +84,6 @@ def get_fc3(
for supercell.
"""
if fc_calculator == "alm":
from phono3py.interface.alm import get_fc3

1
phono3py/other/__init__.py
View File

@ -0,0 +1 @@
"""Routines for various scatterings."""

2
phono3py/other/isotope.py
View File

@ -180,7 +180,7 @@ class Isotope(object):
@property
def bz_grid(self):
"""Return BZ grid."""
"""Return BZgrid class instance."""
return self._bz_grid
@property

1
phono3py/phonon/__init__.py
View File

@ -0,0 +1 @@
"""Routines for harmonic phonon related properties."""

1
phono3py/phonon3/__init__.py
View File

@ -0,0 +1 @@
"""Ph-ph interaction related routines."""

4
phono3py/phonon3/dataset.py
View File

@ -1,3 +1,4 @@
"""Parse displacement dataset."""
# Copyright (C) 2020 Atsushi Togo
# All rights reserved.
#
@ -36,7 +37,7 @@ import numpy as np
def get_displacements_and_forces_fc3(disp_dataset):
"""Returns displacements and forces from disp_dataset
"""Return displacements and forces from disp_dataset.
Note
----
@ -59,7 +60,6 @@ def get_displacements_and_forces_fc3(disp_dataset):
None is returned when forces don't exist.
"""
if "first_atoms" in disp_dataset:
natom = disp_dataset["natom"]
ndisp = len(disp_dataset["first_atoms"])

39
phono3py/phonon3/real_self_energy.py
View File

@ -1,3 +1,4 @@
"""Calculate real-part of self-energy of bubble diagram."""
# Copyright (C) 2020 Atsushi Togo
# All rights reserved.
#
@ -57,7 +58,7 @@ def get_real_self_energy(
output_filename=None,
log_level=0,
):
"""Real part of self energy at frequency points
"""Real part of self energy at frequency points.
Band indices to be calculated at are kept in Interaction instance.
@ -115,7 +116,6 @@ def get_real_self_energy(
band_indices, frequency_points)
"""
if epsilons is None:
_epsilons = [
None,
@ -250,6 +250,7 @@ def write_real_self_energy(
is_mesh_symmetry=True,
log_level=0,
):
"""Write real-part of self-energies into files."""
if epsilons is None:
_epsilons = [
RealSelfEnergy.default_epsilon,
@ -282,11 +283,8 @@ def write_real_self_energy(
)
class RealSelfEnergy(object):
default_epsilon = 0.05
"""
class RealSelfEnergy:
"""Class to calculate real-part of self-energy of bubble diagram.
About the parameter epsilon
---------------------------
@ -305,10 +303,12 @@ class RealSelfEnergy(object):
"""
default_epsilon = 0.05
def __init__(
self, interaction, grid_point=None, temperature=None, epsilon=None, lang="C"
):
"""
"""Init method.
Parameters
----------
@ -323,7 +323,6 @@ class RealSelfEnergy(object):
Parameter explained above. The unit is consisered as THz.
"""
self._pp = interaction
self.epsilon = epsilon
if temperature is None:
@ -348,6 +347,7 @@ class RealSelfEnergy(object):
self._unit_conversion = 18 / (Hbar * EV) ** 2 / (2 * np.pi * THz) ** 2 * EV ** 2
def run(self):
"""Calculate real-part of self-energies."""
if self._pp_strength is None:
self.run_interaction()
@ -362,6 +362,7 @@ class RealSelfEnergy(object):
self._run_with_frequency_points()
def run_interaction(self):
"""Calculate ph-ph interaction strength."""
self._pp.run(lang=self._lang)
self._pp_strength = self._pp.interaction_strength
(self._frequencies, self._eigenvectors) = self._pp.get_phonons()[:2]
@ -370,6 +371,7 @@ class RealSelfEnergy(object):
@property
def real_self_energy(self):
"""Return calculated real-part of self-energies."""
if self._cutoff_frequency is None:
return self._real_self_energies
else: # Averaging frequency shifts by degenerate bands
@ -395,6 +397,7 @@ class RealSelfEnergy(object):
@property
def grid_point(self):
"""Setter and getter of a grid point."""
return self._grid_point
@grid_point.setter
@ -409,6 +412,11 @@ class RealSelfEnergy(object):
@property
def epsilon(self):
"""Setter and getter of epsilon.
See the detail about epsilon at docstring of this class.
"""
return self._epsilon
@epsilon.setter
@ -420,6 +428,7 @@ class RealSelfEnergy(object):
@property
def temperature(self):
"""Setter and getter of a temperature point."""
return self._temperature
@temperature.setter
@ -431,6 +440,7 @@ class RealSelfEnergy(object):
@property
def frequency_points(self):
"""Setter and getter of frequency points."""
return self._frequency_points
@frequency_points.setter
@ -590,16 +600,17 @@ class RealSelfEnergy(object):
def imag_to_real(im_part, frequency_points):
"""Calculate real-part of self-energy from the imaginary-part."""
i2r = ImagToReal(im_part, frequency_points)
i2r.run()
return i2r.re_part, i2r.frequency_points
class ImagToReal(object):
"""Calculate real part of self-energy using Kramers-Kronig relation"""
"""Calculate real part of self-energy using Kramers-Kronig relation."""
def __init__(self, im_part, frequency_points, diagram="bubble"):
"""
"""Init method.
Parameters
----------
@ -615,7 +626,6 @@ class ImagToReal(object):
Only bubble diagram is implemented currently.
"""
if diagram == "bubble":
(
self._im_part,
@ -630,13 +640,16 @@ class ImagToReal(object):
@property
def re_part(self):
"""Return real part."""
return self._re_part
@property
def frequency_points(self):
"""Return frequency points."""
return self._frequency_points
def run(self, method="pick_one"):
"""Calculate real part."""
if method == "pick_one":
self._re_part, self._frequency_points = self._pick_one()
elif method == "half_shift":
@ -645,6 +658,7 @@ class ImagToReal(object):
raise RuntimeError("No method is found.")
def _pick_one(self):
"""Calculate real-part with same frequency points excluding one point."""
re_part = []
fpoints = []
coef = self._df / np.pi
@ -661,6 +675,7 @@ class ImagToReal(object):
return (np.array(re_part, dtype="double"), np.array(fpoints, dtype="double"))
def _half_shift(self):
"""Calculate real-part with half-shifted frequency points."""
re_part = []
fpoints = []
coef = self._df / np.pi

22
phono3py/phonon3/spectral_function.py
View File

@ -1,3 +1,4 @@
"""Calculate spectral function due to bubble diagram."""
# Copyright (C) 2020 Atsushi Togo
# All rights reserved.
#
@ -61,7 +62,7 @@ def run_spectral_function(
output_filename=None,
log_level=0,
):
"""Spectral function of self energy at frequency points
"""Spectral function of self energy at frequency points.
Band indices to be calculated at are kept in Interaction instance.
@ -112,7 +113,6 @@ def run_spectral_function(
spf.half_linewidths, spf.shifts have the same shape as above.
"""
spf = SpectralFunction(
interaction,
grid_points,
@ -169,7 +169,7 @@ def run_spectral_function(
class SpectralFunction(object):
"""Calculate spectral function"""
"""Calculate spectral function due to bubble diagram."""
def __init__(
self,
@ -183,6 +183,7 @@ class SpectralFunction(object):
temperatures=None,
log_level=0,
):
"""Init method."""
self._interaction = interaction
self._grid_points = grid_points
self._frequency_points_in = frequency_points
@ -205,18 +206,18 @@ class SpectralFunction(object):
self._gp_index = None
def run(self):
"""Calculate spectral function over grid points."""
for gp_index in self:
pass
def __iter__(self):
"""Initialize iterator."""
self._prepare()
return self
def next(self):
return self.__next__()
def __next__(self):
"""Calculate at next grid point."""
if self._gp_index >= len(self._grid_points):
if self._log_level:
print("-" * 74)
@ -248,26 +249,32 @@ class SpectralFunction(object):
@property
def spectral_functions(self):
"""Return calculated spectral functions."""
return self._spectral_functions
@property
def shifts(self):
"""Return real part of self energies."""
return self._deltas
@property
def half_linewidths(self):
"""Return imaginary part of self energies."""
return self._gammas
@property
def frequency_points(self):
"""Return frequency points."""
return self._frequency_points
@property
def grid_points(self):
"""Return grid points."""
return self._grid_points
@property
def sigmas(self):
"""Return sigmas."""
return self._sigmas
def _prepare(self):
@ -317,7 +324,7 @@ class SpectralFunction(object):
assert (np.abs(self._frequency_points - fpoints) < 1e-8).all()
def _run_spectral_function(self, i, grid_point, sigma_i):
"""Compute spectral functions from self-energies
"""Compute spectral functions from self-energies.
Note
----
@ -332,7 +339,6 @@ class SpectralFunction(object):
approximately 1 for each phonon mode.
"""
if self._log_level:
print("* Spectral function")
frequencies = self._interaction.get_phonons()[0]

4
phono3py/sscha/sscha.py
View File

@ -270,7 +270,6 @@ class DispCorrMatrixMesh:
shape=(grid_point, band, band), dtype='double', order='C'
"""
condition = frequencies > self._cutoff_frequency
_freqs = np.where(condition, frequencies, 1)
_a = mode_length(_freqs, T)
@ -348,7 +347,6 @@ class SecondOrderFC(object):
Phonons are ignored if they have frequencies less than this value.
"""
assert displacements.shape == forces.shape
shape = displacements.shape
u = np.array(displacements.reshape(shape[0], -1), dtype="double", order="C")
@ -483,7 +481,7 @@ class ThirdOrderFC(object):
@property
def forces(self):
"""Return input forces"""
"""Return input forces."""
return self._forces
@property

1
test/other/__init__.py
View File

@ -0,0 +1 @@
"""Tests for various scatterings."""

12
test/phonon/test_grid.py
View File

@ -1,3 +1,4 @@
"""Tests for grids."""
import numpy as np
from phonopy.structure.tetrahedron_method import TetrahedronMethod
from phono3py.phonon.grid import (
@ -11,13 +12,12 @@ from phono3py.phonon.grid import (
def test_get_grid_point_from_address(agno2_cell):
"""
"""Test for get_grid_point_from_address.
Compare get_grid_point_from_address from spglib and that
written in python with mesh numbers.
"""
mesh = (10, 10, 10)
for address in list(np.ndindex(mesh)):
@ -28,8 +28,7 @@ def test_get_grid_point_from_address(agno2_cell):
def test_BZGrid(si_pbesol_111):
"""Basis test of BZGrid type1 and type2"""
"""Tests of BZGrid type1 and type2."""
lat = si_pbesol_111.primitive.cell
reclat = np.linalg.inv(lat)
mesh = [4, 4, 4]
@ -118,13 +117,12 @@ def test_BZGrid(si_pbesol_111):
def test_BZGrid_bzg2grg(si_pbesol_111):
"""BZGrid to GRGrid
"""Test of mapping of BZGrid to GRGrid.
This mapping table is stored in BZGrid, but also determined by
get_grid_point_from_address. This test checks the consistency.
"""
lat = si_pbesol_111.primitive.cell
mesh = [4, 4, 4]
bzgrid1 = BZGrid(mesh, lattice=lat, store_dense_gp_map=False)
@ -141,7 +139,7 @@ def test_BZGrid_bzg2grg(si_pbesol_111):
def test_BZGrid_SNF(si_pbesol_111):
"""SNF in BZGrid"""
"""Test of SNF in BZGrid."""
lat = si_pbesol_111.primitive.cell
mesh = 10
bzgrid1 = BZGrid(

1
test/phonon3/__init__.py
View File

@ -0,0 +1 @@
"""Tests for ph-ph interaction routines."""

6
test/phonon3/test_joint_dos.py
View File

@ -1,3 +1,4 @@
"""Tests for joint-density-of-states."""
import numpy as np
from phono3py.api_jointdos import Phono3pyJointDos
@ -164,6 +165,7 @@ nacl_jdos_12_at_300K = [
def test_jdos_si(si_pbesol):
"""Test joint-DOS by Si."""
si_pbesol.mesh_numbers = [9, 9, 9]
jdos = Phono3pyJointDos(
si_pbesol.phonon_supercell,
@ -183,6 +185,7 @@ def test_jdos_si(si_pbesol):
def test_jdso_si_nomeshsym(si_pbesol):
"""Test joint-DOS without considering mesh symmetry by Si."""
si_pbesol.mesh_numbers = [9, 9, 9]
jdos = Phono3pyJointDos(
si_pbesol.phonon_supercell,
@ -203,6 +206,7 @@ def test_jdso_si_nomeshsym(si_pbesol):
def test_jdos_nacl(nacl_pbe):
"""Test joint-DOS by NaCl."""
nacl_pbe.mesh_numbers = [9, 9, 9]
jdos = Phono3pyJointDos(
nacl_pbe.phonon_supercell,
@ -223,6 +227,7 @@ def test_jdos_nacl(nacl_pbe):
def test_jdos_nacl_gamma(nacl_pbe):
"""Test joint-DOS at Gamma-point by NaCl."""
nacl_pbe.mesh_numbers = [9, 9, 9]
jdos = Phono3pyJointDos(
nacl_pbe.phonon_supercell,
@ -244,6 +249,7 @@ def test_jdos_nacl_gamma(nacl_pbe):
def test_jdos_nacl_at_300K(nacl_pbe):
"""Test joint-DOS at 300K by NaCl."""
nacl_pbe.mesh_numbers = [9, 9, 9]
jdos = Phono3pyJointDos(
nacl_pbe.phonon_supercell,

14
test/phonon3/test_kappa_RTA.py
View File

@ -23,21 +23,25 @@ aln_lda_kappa_RTA_with_sigmas = [213.820000, 213.820000, 224.800121, 0, 0, 0]
def test_kappa_RTA_si(si_pbesol):
"""Test RTA by Si."""
kappa = _get_kappa(si_pbesol, [9, 9, 9]).ravel()
np.testing.assert_allclose(si_pbesol_kappa_RTA, kappa, atol=0.5)
def test_kappa_RTA_si_full_pp(si_pbesol):
"""Test RTA with full-pp by Si."""
kappa = _get_kappa(si_pbesol, [9, 9, 9], is_full_pp=True).ravel()
np.testing.assert_allclose(si_pbesol_kappa_RTA, kappa, atol=0.5)
def test_kappa_RTA_si_iso(si_pbesol):
"""Test RTA with isotope scattering by Si."""
kappa = _get_kappa(si_pbesol, [9, 9, 9], is_isotope=True).ravel()
np.testing.assert_allclose(si_pbesol_kappa_RTA_iso, kappa, atol=0.5)
def test_kappa_RTA_si_with_sigma(si_pbesol):
"""Test RTA with smearing method by Si."""
si_pbesol.sigmas = [
0.1,
]
@ -47,6 +51,7 @@ def test_kappa_RTA_si_with_sigma(si_pbesol):
def test_kappa_RTA_si_with_sigma_full_pp(si_pbesol):
"""Test RTA with smearing method and full-pp by Si."""
si_pbesol.sigmas = [
0.1,
]
@ -57,6 +62,7 @@ def test_kappa_RTA_si_with_sigma_full_pp(si_pbesol):
def test_kappa_RTA_si_with_sigma_iso(si_pbesol):
"""Test RTA with smearing method and isotope scattering by Si."""
si_pbesol.sigmas = [
0.1,
]
@ -66,11 +72,13 @@ def test_kappa_RTA_si_with_sigma_iso(si_pbesol):
def test_kappa_RTA_si_compact_fc(si_pbesol_compact_fc):
"""Test RTA with compact-fc by Si."""
kappa = _get_kappa(si_pbesol_compact_fc, [9, 9, 9]).ravel()
np.testing.assert_allclose(si_pbesol_kappa_RTA, kappa, atol=0.5)
def test_kappa_RTA_si_nosym(si_pbesol, si_pbesol_nosym):
"""Test RTA without considering symmetry by Si."""
si_pbesol_nosym.fc2 = si_pbesol.fc2
si_pbesol_nosym.fc3 = si_pbesol.fc3
kappa = _get_kappa(si_pbesol_nosym, [4, 4, 4]).reshape(-1, 3).sum(axis=1)
@ -79,6 +87,7 @@ def test_kappa_RTA_si_nosym(si_pbesol, si_pbesol_nosym):
def test_kappa_RTA_si_nomeshsym(si_pbesol, si_pbesol_nomeshsym):
"""Test RTA without considering mesh symmetry by Si."""
si_pbesol_nomeshsym.fc2 = si_pbesol.fc2
si_pbesol_nomeshsym.fc3 = si_pbesol.fc3
kappa = _get_kappa(si_pbesol_nomeshsym, [4, 4, 4]).ravel()
@ -87,6 +96,7 @@ def test_kappa_RTA_si_nomeshsym(si_pbesol, si_pbesol_nomeshsym):
def test_kappa_RTA_si_N_U(si_pbesol):
"""Test RTA with N and U scatterings by Si."""
ph3 = si_pbesol
mesh = [4, 4, 4]
is_N_U = True
@ -210,11 +220,13 @@ def test_kappa_RTA_si_N_U(si_pbesol):
def test_kappa_RTA_nacl(nacl_pbe):
"""Test RTA by NaCl."""
kappa = _get_kappa(nacl_pbe, [9, 9, 9]).ravel()
np.testing.assert_allclose(nacl_pbe_kappa_RTA, kappa, atol=0.5)
def test_kappa_RTA_nacl_with_sigma(nacl_pbe):
"""Test RTA with smearing method by NaCl."""
nacl_pbe.sigmas = [
0.1,
]
@ -226,11 +238,13 @@ def test_kappa_RTA_nacl_with_sigma(nacl_pbe):
def test_kappa_RTA_aln(aln_lda):
"""Test RTA by AlN."""
kappa = _get_kappa(aln_lda, [7, 7, 5]).ravel()
np.testing.assert_allclose(aln_lda_kappa_RTA, kappa, atol=0.5)
def test_kappa_RTA_aln_with_sigma(aln_lda):
"""Test RTA with smearing method by AlN."""
aln_lda.sigmas = [
0.1,
]

1
test/sscha/__init__.py
View File

@ -0,0 +1 @@
"""Tests for SSCHA."""