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Update sumk_dft_transport.py

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Add optic_kappa to conductivity_and_seebeck
This commit is contained in:
Germán Blesio 2023-10-05 11:15:51 +02:00 committed by Alexander Hampel
parent e2507ad965
commit 8bcda33018
1 changed files with 14 additions and 4 deletions
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python/triqs_dft_tools/sumk_dft_transport.py
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@ -899,7 +899,7 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction,
return A return A
def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, method=None, mode='optics'): def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, method=None, mode='optics', optic_kappa=False):
r""" r"""
Calculates the Seebeck coefficient and the optical conductivity by calling Calculates the Seebeck coefficient and the optical conductivity by calling
:meth:`transport_coefficient <dft.sumk_dft_tools.SumkDFTTools.transport_coefficient>`. :meth:`transport_coefficient <dft.sumk_dft_tools.SumkDFTTools.transport_coefficient>`.
@ -925,6 +925,8 @@ def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, meth
Note that the sampling points of the the self-energy are used! Note that the sampling points of the the self-energy are used!
mode : string mode : string
Choose between optical conductivity/seebeck/Kappa ('optics') or Raman conductivity ('raman') Choose between optical conductivity/seebeck/Kappa ('optics') or Raman conductivity ('raman')
optic_kappa : bool
If calculates $\kappa(\omega)$ or not. Only if mode is 'optics'.
Returns Returns
------- -------
@ -935,7 +937,8 @@ def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, meth
Seebeck coefficient in each direction. If zero is not present in Om_mesh the Seebeck coefficient is set to NaN. Seebeck coefficient in each direction. If zero is not present in Om_mesh the Seebeck coefficient is set to NaN.
kappa : dictionary of double. kappa : dictionary of double.
thermal conductivity in each direction. If zero is not present in Om_mesh the thermal conductivity is set to NaN thermal conductivity in each direction. If zero is not present in Om_mesh the thermal conductivity is set to NaN.
If optic_kappa is True, then returns the kappa for all frequencies.
""" """
mpi.report('Computing optical conductivity and kinetic coefficients...') mpi.report('Computing optical conductivity and kinetic coefficients...')
@ -953,6 +956,7 @@ def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, meth
optic_cond = {direction: numpy.full((n_q,), numpy.nan) for direction in directions} optic_cond = {direction: numpy.full((n_q,), numpy.nan) for direction in directions}
seebeck = {direction: numpy.nan for direction in directions} seebeck = {direction: numpy.nan for direction in directions}
kappa = {direction: numpy.nan for direction in directions} kappa = {direction: numpy.nan for direction in directions}
if optic_kappa: optic_kappa = {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):
@ -980,16 +984,22 @@ def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, meth
convert_to_SI = cst.hbar * (cst.c * cst.fine_structure) ** 2 * \ convert_to_SI = cst.hbar * (cst.c * cst.fine_structure) ** 2 * \
(1/cst.physical_constants['Bohr radius'][0]) ** 3 * 1e-6 (1/cst.physical_constants['Bohr radius'][0]) ** 3 * 1e-6
optic_cond[direction] = beta * convert_to_SI * A0[direction] optic_cond[direction] = beta * convert_to_SI * A0[direction]
if optic_kappa: optic_kappa[direction] = (A2[direction] - A1[direction]*A1[direction]/A0[direction])*293178.0
for iq in range(n_q): for iq in range(n_q):
print("Conductivity in direction %s for Omega = %.2f %f x 10^4 Ohm^-1 cm^-1" % print("Conductivity in direction %s for Omega = %.2f %f x 10^4 Ohm^-1 cm^-1" %
(direction, Om_mesh[iq], optic_cond[direction][iq])) (direction, Om_mesh[iq], optic_cond[direction][iq]))
if optic_kappa:
print("kappa(Omega) in direction %s for Omega = %.2f %f W/(m * K)" %
(direction, Om_mesh[iq], optic_kappa[direction][iq]))
if not (numpy.isnan(A1[direction][iq])): if not (numpy.isnan(A1[direction][iq])):
print("Seebeck in direction %s for Omega = 0.00 %f x 10^(-6) V/K" % print("Seebeck in direction %s for Omega = 0.00 %f x 10^(-6) V/K" %
(direction, seebeck[direction])) (direction, seebeck[direction]))
print("kappa in direction %s for Omega = 0.00 %f W/(m * K)" % print("kappa in direction %s for Omega = 0.00 %f W/(m * K)" %
(direction, kappa[direction])) (direction, kappa[direction]))
if optic_kappa:
return optic_cond, seebeck, kappa return optic_cond, seebeck, optic_kappa
else:
return optic_cond, seebeck, kappa
elif mode in ('raman'): elif mode in ('raman'):
# ToDo: correct units # ToDo: correct 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}