def test_af_conductivity_without_antiresonant_gauss(phonons):
cond = Conductivity(phonons=phonons, method='qhgk', storage='memory')
cond.diffusivity_shape = 'gauss'
cond.diffusivity_bandwidth = phonons.bandwidth.reshape(
(phonons.n_k_points, phonons.n_modes))
cond = (cond.conductivity.sum(axis=0).diagonal().mean())
np.testing.assert_approx_equal(cond, 0.8305, significant=3)
def test_diffusivity_large_threshold(phonons):
cond = Conductivity(phonons=phonons, method='qhgk', storage='memory')
cond.diffusivity_threshold = 20
cond.diffusivity_bandwidth = phonons.bandwidth.reshape(
(phonons.n_k_points, phonons.n_modes))
cond.conductivity
np.testing.assert_array_almost_equal(cond.diffusivity.flatten().real[:10],
calculated_diffusivities_full,
decimal=3)
# 'folder': name of folder containing phonon property and thermal conductivity calculations
# 'storage': Format to storage phonon properties ('formatted' for ASCII format data, 'numpy'
# for python numpy array and 'memory' for quick calculations, no data stored)
phonons_config = {'is_classic': False,
'temperature': 300, #'temperature'=300K
'folder': 'ALD_aSi512',
'third_bandwidth':0.5/4.135, # 0.5 eV is used here.
'broadening_shape':'triangle',
'storage': 'numpy'}
# Set up phonon object by passing in configuration details and the forceconstants object computed above
phonons = Phonons(forceconstants=forceconstants, **phonons_config)
### Set up the Conductivity object and thermal conductivity calculations ####
# Compute thermal conductivity (t.c.) by solving Boltzmann Transport
# Equation (BTE) with various of methods
# 'phonons': phonon object obtained from the above calculations
# 'method': specify methods to solve for BTE
# ('qhgk' for Quasi-Harmonic Green Kubo (QHGK))
# 'storage': Format to storage phonon properties ('formatted' for ASCII format data, 'numpy'
# for python numpy array and 'memory' for quick calculations, no data stored)
print('\n')
qhgk_cond = Conductivity(phonons=phonons, method='qhgk', storage='numpy')
qhgk_cond.diffusivity_bandwidth = phonons.bandwidth
print('Conductivity from QHGK (W/m-K): %.3f' % (np.mean(np.diag(qhgk_cond.conductivity.sum(axis=0)))))
print(qhgk_cond.conductivity.sum(axis=0))
