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Add RTA kappa test

This commit is contained in:
Atsushi Togo 2020-08-22 20:54:11 +09:00
parent e0bd272d6f
commit 3904e13306
7 changed files with 8320 additions and 33 deletions
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16
phono3py/phonon3/conductivity.py
View File

@ -17,8 +17,8 @@ unit_to_WmK = ((THz * Angstrom) ** 2 / (Angstrom ** 3) * EV / THz /
def all_bands_exist(interaction):
band_indices = interaction.get_band_indices()
num_band = interaction.get_primitive().get_number_of_atoms() * 3
band_indices = interaction.band_indices
num_band = len(interaction.primitive) * 3
if len(band_indices) == num_band:
if (band_indices - np.arange(num_band) == 0).all():
return True
@ -95,8 +95,8 @@ class Conductivity(object):
self._is_kappa_star = is_kappa_star
self._gv_delta_q = gv_delta_q
self._log_level = log_level
self._primitive = self._pp.get_primitive()
self._dm = self._pp.get_dynamical_matrix()
self._primitive = self._pp.primitive
self._dm = self._pp.dynamical_matrix
self._frequency_factor_to_THz = self._pp.get_frequency_factor_to_THz()
self._cutoff_frequency = self._pp.get_cutoff_frequency()
self._boundary_mfp = boundary_mfp
@ -292,7 +292,7 @@ class Conductivity(object):
pass
def _set_grid_properties(self, grid_points):
self._grid_address = self._pp.get_grid_address()
self._grid_address = self._pp.grid_address
self._pp.set_nac_q_direction(nac_q_direction=None)
if grid_points is not None: # Specify grid points
@ -357,7 +357,7 @@ class Conductivity(object):
return np.array(gamma_iso, dtype='double', order='C')
def _set_mesh_numbers(self, mesh_divisors=None, coarse_mesh_shifts=None):
self._mesh = self._pp.get_mesh_numbers()
self._mesh = self._pp.mesh_numbers
if mesh_divisors is None:
self._mesh_divisors = np.array([1, 1, 1], dtype='intc')
@ -430,10 +430,10 @@ class Conductivity(object):
def _set_harmonic_properties(self, i_irgp, i_data):
grid_point = self._grid_points[i_irgp]
freqs = self._frequencies[grid_point][self._pp.get_band_indices()]
freqs = self._frequencies[grid_point][self._pp.band_indices]
self._cv[:, i_data, :] = self._get_cv(freqs)
gv = self._get_gv(self._qpoints[i_irgp])
self._gv[i_data] = gv[self._pp.get_band_indices(), :]
self._gv[i_data] = gv[self._pp.band_indices, :]
# Outer product of group velocities (v x v) [num_k*, num_freqs, 3, 3]
gv_by_gv_tensor, order_kstar = self._get_gv_by_gv(i_irgp, i_data)

12
phono3py/phonon3/conductivity_RTA.py
View File

@ -649,7 +649,7 @@ class Conductivity_RTA(Conductivity):
self._show_log(self._qpoints[i], i)
def _allocate_values(self):
num_band0 = len(self._pp.get_band_indices())
num_band0 = len(self._pp.band_indices)
num_grid_points = len(self._grid_points)
num_temp = len(self._temperatures)
self._kappa = np.zeros((len(self._sigmas), num_temp, 6),
@ -768,19 +768,19 @@ class Conductivity_RTA(Conductivity):
self._collision.get_detailed_imag_self_energy())
def _set_gamma_at_sigmas_lowmem(self, i):
band_indices = self._pp.get_band_indices()
band_indices = self._pp.band_indices
(svecs,
multiplicity,
p2s,
s2p,
masses) = self._pp.get_primitive_and_supercell_correspondence()
fc3 = self._pp.get_fc3()
fc3 = self._pp.fc3
triplets_at_q, weights_at_q, _, _ = self._pp.get_triplets_at_q()
bz_map = self._pp.get_bz_map()
bz_map = self._pp.bz_map
symmetrize_fc3_q = 0
if None in self._sigmas:
reclat = np.linalg.inv(self._pp.get_primitive().get_cell())
reclat = np.linalg.inv(self._pp.primitive.cell)
thm = TetrahedronMethod(reclat, mesh=self._mesh)
# It is assumed that self._sigmas = [None].
@ -866,7 +866,7 @@ class Conductivity_RTA(Conductivity):
def _show_log(self, q, i):
gp = self._grid_points[i]
frequencies = self._frequencies[gp][self._pp.get_band_indices()]
frequencies = self._frequencies[gp][self._pp.band_indices]
gv = self._gv[i]
if self._averaged_pp_interaction is not None:
ave_pp = self._averaged_pp_interaction[i]

2
phono3py/phonon3/imag_self_energy.py
View File

@ -256,7 +256,7 @@ class ImagSelfEnergy(object):
self._g = None # integration weights
self._g_zero = None
self._mesh = self._pp.get_mesh_numbers()
self._mesh = self._pp.mesh_numbers
self._is_collision_matrix = False
# Unit to THz of Gamma

7436
test/FORCES_FC3_si_pbesol Normal file
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9
test/conftest.py Normal file
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@ -0,0 +1,9 @@
import pytest
import phono3py
@pytest.fixture(scope='session')
def si_pbesol():
return phono3py.load("phono3py_si_pbesol.yaml",
forces_fc3_filename="FORCES_FC3_si_pbesol",
log_level=1)

852
test/phono3py_si_pbesol.yaml Normal file
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@ -0,0 +1,852 @@
phono3py:
version: 1.21.0
frequency_unit_conversion_factor: 15.633302
symmetry_tolerance: 1.00000e-05
configuration:
cell_filename: "POSCAR-unitcell"
create_displacements: ".true."
primitive_axes: "auto"
dim: "2 2 2"
physical_unit:
atomic_mass: "AMU"
length: "angstrom"
space_group:
type: "Fd-3m"
number: 227
Hall_symbol: "F 4d 2 3 -1d"
primitive_matrix:
- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
supercell_matrix:
- [ 2, 0, 0 ]
- [ 0, 2, 0 ]
- [ 0, 0, 2 ]
primitive_cell:
lattice:
- [ 0.000000000000000, 2.716780015000000, 2.716780015000000 ] # a
- [ 2.716780015000000, 0.000000000000000, 2.716780015000000 ] # b
- [ 2.716780015000000, 2.716780015000000, 0.000000000000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
mass: 28.085500
reciprocal_lattice: # without 2pi
- [ -0.184041400937646, 0.184041400937646, 0.184041400937646 ] # a*
- [ 0.184041400937646, -0.184041400937646, 0.184041400937646 ] # b*
- [ 0.184041400937646, 0.184041400937646, -0.184041400937646 ] # c*
unit_cell:
lattice:
- [ 5.433560030000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 5.433560030000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.433560030000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 2
coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 3
coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 4
coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 5
coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
mass: 28.085500
reduced_to: 5
- symbol: Si # 6
coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ]
mass: 28.085500
reduced_to: 5
- symbol: Si # 7
coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ]
mass: 28.085500
reduced_to: 5
- symbol: Si # 8
coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ]
mass: 28.085500
reduced_to: 5
supercell:
lattice:
- [ 10.867120060000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 10.867120060000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 10.867120060000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.437500000000000, 0.437500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 2
coordinates: [ 0.937500000000000, 0.437500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 3
coordinates: [ 0.437500000000000, 0.937500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 4
coordinates: [ 0.937500000000000, 0.937500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 5
coordinates: [ 0.437500000000000, 0.437500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 6
coordinates: [ 0.937500000000000, 0.437500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 7
coordinates: [ 0.437500000000000, 0.937500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 8
coordinates: [ 0.937500000000000, 0.937500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 9
coordinates: [ 0.437500000000000, 0.187500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 10
coordinates: [ 0.937500000000000, 0.187500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 11
coordinates: [ 0.437500000000000, 0.687500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 12
coordinates: [ 0.937500000000000, 0.687500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 13
coordinates: [ 0.437500000000000, 0.187500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 14
coordinates: [ 0.937500000000000, 0.187500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 15
coordinates: [ 0.437500000000000, 0.687500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 16
coordinates: [ 0.937500000000000, 0.687500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 17
coordinates: [ 0.187500000000000, 0.437500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 18
coordinates: [ 0.687500000000000, 0.437500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 19
coordinates: [ 0.187500000000000, 0.937500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 20
coordinates: [ 0.687500000000000, 0.937500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 21
coordinates: [ 0.187500000000000, 0.437500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 22
coordinates: [ 0.687500000000000, 0.437500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 23
coordinates: [ 0.187500000000000, 0.937500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 24
coordinates: [ 0.687500000000000, 0.937500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 25
coordinates: [ 0.187500000000000, 0.187500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 26
coordinates: [ 0.687500000000000, 0.187500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 27
coordinates: [ 0.187500000000000, 0.687500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 28
coordinates: [ 0.687500000000000, 0.687500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 29
coordinates: [ 0.187500000000000, 0.187500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 30
coordinates: [ 0.687500000000000, 0.187500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 31
coordinates: [ 0.187500000000000, 0.687500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 32
coordinates: [ 0.687500000000000, 0.687500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 33
coordinates: [ 0.062500000000000, 0.062500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 34
coordinates: [ 0.562500000000000, 0.062500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 35
coordinates: [ 0.062500000000000, 0.562500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 36
coordinates: [ 0.562500000000000, 0.562500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 37
coordinates: [ 0.062500000000000, 0.062500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 38
coordinates: [ 0.562500000000000, 0.062500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 39
coordinates: [ 0.062500000000000, 0.562500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 40
coordinates: [ 0.562500000000000, 0.562500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 41
coordinates: [ 0.062500000000000, 0.312500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 42
coordinates: [ 0.562500000000000, 0.312500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 43
coordinates: [ 0.062500000000000, 0.812500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 44
coordinates: [ 0.562500000000000, 0.812500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 45
coordinates: [ 0.062500000000000, 0.312500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 46
coordinates: [ 0.562500000000000, 0.312500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 47
coordinates: [ 0.062500000000000, 0.812500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 48
coordinates: [ 0.562500000000000, 0.812500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 49
coordinates: [ 0.312500000000000, 0.062500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 50
coordinates: [ 0.812500000000000, 0.062500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 51
coordinates: [ 0.312500000000000, 0.562500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 52
coordinates: [ 0.812500000000000, 0.562500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 53
coordinates: [ 0.312500000000000, 0.062500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 54
coordinates: [ 0.812500000000000, 0.062500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 55
coordinates: [ 0.312500000000000, 0.562500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 56
coordinates: [ 0.812500000000000, 0.562500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 57
coordinates: [ 0.312500000000000, 0.312500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 58
coordinates: [ 0.812500000000000, 0.312500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 59
coordinates: [ 0.312500000000000, 0.812500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 60
coordinates: [ 0.812500000000000, 0.812500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 61
coordinates: [ 0.312500000000000, 0.312500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 62
coordinates: [ 0.812500000000000, 0.312500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 63
coordinates: [ 0.312500000000000, 0.812500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 64
coordinates: [ 0.812500000000000, 0.812500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
phonon_primitive_cell:
lattice:
- [ 0.000000000000000, 2.716780015000000, 2.716780015000000 ] # a
- [ 2.716780015000000, 0.000000000000000, 2.716780015000000 ] # b
- [ 2.716780015000000, 2.716780015000000, 0.000000000000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
mass: 28.085500
reciprocal_lattice: # without 2pi
- [ -0.184041400937646, 0.184041400937646, 0.184041400937646 ] # a*
- [ 0.184041400937646, -0.184041400937646, 0.184041400937646 ] # b*
- [ 0.184041400937646, 0.184041400937646, -0.184041400937646 ] # c*
phonon_supercell:
lattice:
- [ 10.867120060000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 10.867120060000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 10.867120060000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.437500000000000, 0.437500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 2
coordinates: [ 0.937500000000000, 0.437500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 3
coordinates: [ 0.437500000000000, 0.937500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 4
coordinates: [ 0.937500000000000, 0.937500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 5
coordinates: [ 0.437500000000000, 0.437500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 6
coordinates: [ 0.937500000000000, 0.437500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 7
coordinates: [ 0.437500000000000, 0.937500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 8
coordinates: [ 0.937500000000000, 0.937500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 9
coordinates: [ 0.437500000000000, 0.187500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 10
coordinates: [ 0.937500000000000, 0.187500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 11
coordinates: [ 0.437500000000000, 0.687500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 12
coordinates: [ 0.937500000000000, 0.687500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 13
coordinates: [ 0.437500000000000, 0.187500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 14
coordinates: [ 0.937500000000000, 0.187500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 15
coordinates: [ 0.437500000000000, 0.687500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 16
coordinates: [ 0.937500000000000, 0.687500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 17
coordinates: [ 0.187500000000000, 0.437500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 18
coordinates: [ 0.687500000000000, 0.437500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 19
coordinates: [ 0.187500000000000, 0.937500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 20
coordinates: [ 0.687500000000000, 0.937500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 21
coordinates: [ 0.187500000000000, 0.437500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 22
coordinates: [ 0.687500000000000, 0.437500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 23
coordinates: [ 0.187500000000000, 0.937500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 24
coordinates: [ 0.687500000000000, 0.937500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 25
coordinates: [ 0.187500000000000, 0.187500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 26
coordinates: [ 0.687500000000000, 0.187500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 27
coordinates: [ 0.187500000000000, 0.687500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 28
coordinates: [ 0.687500000000000, 0.687500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 29
coordinates: [ 0.187500000000000, 0.187500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 30
coordinates: [ 0.687500000000000, 0.187500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 31
coordinates: [ 0.187500000000000, 0.687500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 32
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26
test/test_api_phono3py.py
View File

@ -1,21 +1,11 @@
import unittest
import os
from phono3py import Phono3py
import numpy as np
data_dir = os.path.dirname(os.path.abspath(__file__))
si_pbesol_kappa = [107.991, 107.991, 107.991, 0, 0, 0]
class TestPhono3py(unittest.TestCase):
def setUp(self):
pass
def tearDown(self):
pass
def testPhono3py(self):
pass
if __name__ == '__main__':
suite = unittest.TestLoader().loadTestsFromTestCase(TestPhono3py)
unittest.TextTestRunner(verbosity=2).run(suite)
def test_Phono3py(si_pbesol):
si_pbesol.mesh_numbers = [9, 9, 9]
si_pbesol.init_phph_interaction()
si_pbesol.run_thermal_conductivity(temperatures=[300, ])
kappa = si_pbesol.thermal_conductivity.kappa.ravel()
np.testing.assert_allclose(si_pbesol_kappa, kappa, atol=0.1)