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adding comments regarding PR #246

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phibeck 2024-08-16 10:40:35 -04:00 committed by Alexander Hampel
parent d1f1716f2c
commit eb9ef76f48
1 changed files with 5 additions and 6 deletions
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python/triqs_dft_tools/sumk_dft_transport.py
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@ -336,17 +336,15 @@ def recompute_w90_input_on_different_mesh(sum_k, seedname, nk_optics, pathname='
velocities_k = (Hw_alpha + 1j * c_Hw_Aw_alpha) / HARTREETOEV / BOHRTOANG
if calc_inverse_mass:
# approximating this as the first term in eq (28) in PRB 75, 195121 (2007)
# application published in PHYSICAL REVIEW RESEARCH 6, 023124 (2024)
# Procedure is the same as for calc_velocity, but using second derivative of Hamiltonian.
# in the band basis
if oc_basis == 'h':
inverse_mass = dataK.Xbar('Ham', 2)
# in the orbital basis
elif oc_basis == 'w':
Hw_alphabeta_R = dataK.Ham_R.copy()
for i in range(2):
shape_cR = numpy.shape(dataK.cRvec_wcc)
Hw_alphabeta_R = 1j * Hw_alphabeta_R.reshape((Hw_alphabeta_R.shape) + (1, )) * dataK.cRvec_wcc.reshape(
(shape_cR[0], shape_cR[1], dataK.system.nRvec) + (1, ) * len(Hw_alphabeta_R.shape[3:]) + (3, ))
inverse_mass = dataK.fft_R_to_k(Hw_alphabeta_R, hermitean=False)[dataK.select_K]
inverse_mass = wb.data_K.Data_K_R._R_to_k_H(dataK, dataK.Ham_R, der=2, hermitian=True)
inverse_mass = inverse_mass / HARTREETOEV / BOHRTOANG**2
# read in rest from dataK
cell_volume = dataK.cell_volume / BOHRTOANG ** 3
@ -949,6 +947,7 @@ def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, meth
# initialization
A0 = {direction: numpy.full((n_q,), numpy.nan) for direction in directions}
# The conductivity is proportional to A0, A1 and A2 are only needed for the Seebeck coefficient and thermal conductivity
if mode in ('optics'):
A1 = {direction: numpy.full((n_q,), numpy.nan) for direction in directions}
A2 = {direction: numpy.full((n_q,), numpy.nan) for direction in directions}