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Update sumk_dft_transport.py

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Raman conductivity in atomic units.
This commit is contained in:
Germán Blesio 2023-10-05 14:35:19 +02:00 committed by Alexander Hampel
parent 8bcda33018
commit 90c4dfc72b
1 changed files with 7 additions and 7 deletions
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14
python/triqs_dft_tools/sumk_dft_transport.py
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@ -337,7 +337,6 @@ def recompute_w90_input_on_different_mesh(sum_k, seedname, nk_optics, pathname='
if calc_inverse_mass: if calc_inverse_mass:
# in the band basis # in the band basis
# ToDo: change units of inverse_mass consistently
if oc_basis == 'h': if oc_basis == 'h':
inverse_mass = dataK.Xbar('Ham', 2) inverse_mass = dataK.Xbar('Ham', 2)
# in the orbital basis # in the orbital basis
@ -348,6 +347,7 @@ def recompute_w90_input_on_different_mesh(sum_k, seedname, nk_optics, pathname='
Hw_alphabeta_R = 1j * Hw_alphabeta_R.reshape((Hw_alphabeta_R.shape) + (1, )) * dataK.cRvec_wcc.reshape( 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, )) (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 = dataK.fft_R_to_k(Hw_alphabeta_R, hermitean=False)[dataK.select_K]
inverse_mass = inverse_mass / HARTREETOEV / BOHRTOANG**2
# read in rest from dataK # read in rest from dataK
cell_volume = dataK.cell_volume / BOHRTOANG ** 3 cell_volume = dataK.cell_volume / BOHRTOANG ** 3
kpts = dataK.kpoints_all kpts = dataK.kpoints_all
@ -427,7 +427,7 @@ def raman_vertex(sumk,ik,direction,code,isp, options=None):
numpy array size [n_orb, n_orb] of complex type numpy array size [n_orb, n_orb] of complex type
""" """
if code in ('wien2k'): if code in ('wien2k'):
assert 0, 'Raman for wien2k not yet implemented' #ToDo assert 0, 'Raman for wien2k not yet implemented'
dir_names=['xx','yy','zz','B2g','B1g','A1g','Eg'] dir_names=['xx','yy','zz','B2g','B1g','A1g','Eg']
dir_array=[ [[1.,0.,0.],[0.,0.,0.],[0.,0.,0.]], dir_array=[ [[1.,0.,0.],[0.,0.,0.],[0.,0.,0.]],
[[0.,0.,0.],[0.,1.,0.],[0.,0.,0.]], [[0.,0.,0.],[0.,1.,0.],[0.,0.,0.]],
@ -744,7 +744,7 @@ def transport_distribution(sum_k, beta, directions=['xx'], energy_window=None, O
if code in ('wannier90'): if code in ('wannier90'):
assert hasattr(sum_k,"inverse_mass"), 'inverse_mass not available in sum_k. Set calc_inverse_mass=True in w90_params.' assert hasattr(sum_k,"inverse_mass"), 'inverse_mass not available in sum_k. Set calc_inverse_mass=True in w90_params.'
elif code in ('wien2k'): elif code in ('wien2k'):
assert 0, 'Raman for wien2k not yet implemented' #ToDo assert 0, 'Raman for wien2k not yet implemented'
# loop over all symmetries # loop over all symmetries
for R in sum_k.rot_symmetries: for R in sum_k.rot_symmetries:
for direction in directions: for direction in directions:
@ -1001,15 +1001,15 @@ def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, meth
else: else:
return optic_cond, seebeck, kappa return optic_cond, seebeck, kappa
elif mode in ('raman'): elif mode in ('raman'):
# ToDo: correct units # TODO: express in SI units
raman_cond = {direction: numpy.full((n_q,), numpy.nan) for direction in directions} raman_cond = {direction: numpy.full((n_q,), numpy.nan) for direction in directions}
for direction in directions: for direction in directions:
for iq in range(n_q): for iq in range(n_q):
A0[direction][iq] = transport_coefficient(Gamma_w, omega, Om_mesh, SP, direction, iq=iq, n=0, beta=beta, method=method) A0[direction][iq] = transport_coefficient(Gamma_w, omega, Om_mesh, SP, direction, iq=iq, n=0, beta=beta, method=method)
print("A_0 in direction %s for Omega = %.2f %e a.u." % (direction, Om_mesh[iq], A0[direction][iq])) print("A_0 in direction %s for Omega = %.2f %e atomic units" % (direction, Om_mesh[iq], A0[direction][iq]))
raman_cond[direction] = beta * A0[direction] * 10700.0 / numpy.pi raman_cond[direction] = beta * A0[direction]
for iq in range(n_q): for iq in range(n_q):
print("Raman conductivity in direction %s for Omega = %.2f %f x 10^4 Ohm^-1 cm^-1" % (direction, Om_mesh[iq], raman_cond[direction][iq])) print("Raman conductivity in direction %s for Omega = %.4f %f atomic units" % (direction, Om_mesh[iq], raman_cond[direction][iq]))
return raman_cond return raman_cond