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Update sumk_dft_transport.py
Implement Raman in conductivity_and_seebeck function.
This commit is contained in:
Germán Blesio
Alexander Hampel
parent
1919aa7ed7
commit
e2507ad965
@ -899,7 +899,7 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction,
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return A
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def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, method=None):
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def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, method=None, mode='optics'):
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r"""
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Calculates the Seebeck coefficient and the optical conductivity by calling
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:meth:`transport_coefficient <dft.sumk_dft_tools.SumkDFTTools.transport_coefficient>`.
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@ -923,7 +923,9 @@ def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, meth
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method : string
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Integration method: cubic spline and scipy.integrate.quad ('quad'), simpson rule ('simpson'), trapezoidal rule ('trapz'), rectangular integration (otherwise)
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Note that the sampling points of the the self-energy are used!
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mode : string
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Choose between optical conductivity/seebeck/Kappa ('optics') or Raman conductivity ('raman')
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Returns
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-------
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optic_cond : dictionary of double vectors
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@ -945,45 +947,59 @@ def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, meth
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# initialization
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A0 = {direction: numpy.full((n_q,), numpy.nan) for direction in directions}
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A1 = {direction: numpy.full((n_q,), numpy.nan) for direction in directions}
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A2 = {direction: numpy.full((n_q,), numpy.nan) for direction in directions}
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optic_cond = {direction: numpy.full((n_q,), numpy.nan) for direction in directions}
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seebeck = {direction: numpy.nan for direction in directions}
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kappa = {direction: numpy.nan for direction in directions}
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if mode in ('optics'):
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A1 = {direction: numpy.full((n_q,), numpy.nan) for direction in directions}
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A2 = {direction: numpy.full((n_q,), numpy.nan) for direction in directions}
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optic_cond = {direction: numpy.full((n_q,), numpy.nan) for direction in directions}
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seebeck = {direction: numpy.nan for direction in directions}
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kappa = {direction: numpy.nan for direction in directions}
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for direction in directions:
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for iq in range(n_q):
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A0[direction][iq] = transport_coefficient(
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Gamma_w, omega, Om_mesh, SP, direction, iq=iq, n=0, beta=beta, method=method)
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A1[direction][iq] = transport_coefficient(
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Gamma_w, omega, Om_mesh, SP, direction, iq=iq, n=1, beta=beta, method=method)
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A2[direction][iq] = transport_coefficient(
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Gamma_w, omega, Om_mesh, SP, direction, iq=iq, n=2, beta=beta, method=method)
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print("A_0 in direction %s for Omega = %.2f %e a.u." %
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(direction, Om_mesh[iq], A0[direction][iq]))
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print("A_1 in direction %s for Omega = %.2f %e a.u." %
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(direction, Om_mesh[iq], A1[direction][iq]))
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print("A_2 in direction %s for Omega = %.2f %e a.u." %
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(direction, Om_mesh[iq], A2[direction][iq]))
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if ~numpy.isnan(A1[direction][iq]):
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# Seebeck and kappa are overwritten if there is more than one Omega =
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# 0 in Om_mesh
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seebeck[direction] = - A1[direction][iq] / A0[direction][iq] * 86.17
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kappa[direction] = A2[direction][iq] - \
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A1[direction][iq]*A1[direction][iq]/A0[direction][iq]
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kappa[direction] *= 293178.0
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for direction in directions:
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for iq in range(n_q):
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A0[direction][iq] = transport_coefficient(
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Gamma_w, omega, Om_mesh, SP, direction, iq=iq, n=0, beta=beta, method=method)
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A1[direction][iq] = transport_coefficient(
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Gamma_w, omega, Om_mesh, SP, direction, iq=iq, n=1, beta=beta, method=method)
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A2[direction][iq] = transport_coefficient(
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Gamma_w, omega, Om_mesh, SP, direction, iq=iq, n=2, beta=beta, method=method)
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print("A_0 in direction %s for Omega = %.2f %e a.u." %
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(direction, Om_mesh[iq], A0[direction][iq]))
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print("A_1 in direction %s for Omega = %.2f %e a.u." %
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(direction, Om_mesh[iq], A1[direction][iq]))
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print("A_2 in direction %s for Omega = %.2f %e a.u." %
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(direction, Om_mesh[iq], A2[direction][iq]))
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if ~numpy.isnan(A1[direction][iq]):
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# Seebeck and kappa are overwritten if there is more than one Omega =
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# 0 in Om_mesh
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seebeck[direction] = - A1[direction][iq] / A0[direction][iq] * 86.17
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kappa[direction] = A2[direction][iq] - \
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A1[direction][iq]*A1[direction][iq]/A0[direction][iq]
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kappa[direction] *= 293178.0
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# factor for optical conductivity: hbar * velocity_Hartree_to_SI * volume_Hartree_to_SI * m_to_cm * 10^-4 final unit
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convert_to_SI = cst.hbar * (cst.c * cst.fine_structure) ** 2 * \
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(1/cst.physical_constants['Bohr radius'][0]) ** 3 * 1e-6
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optic_cond[direction] = beta * convert_to_SI * A0[direction]
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for iq in range(n_q):
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print("Conductivity in direction %s for Omega = %.2f %f x 10^4 Ohm^-1 cm^-1" %
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(direction, Om_mesh[iq], optic_cond[direction][iq]))
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if not (numpy.isnan(A1[direction][iq])):
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print("Seebeck in direction %s for Omega = 0.00 %f x 10^(-6) V/K" %
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(direction, seebeck[direction]))
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print("kappa in direction %s for Omega = 0.00 %f W/(m * K)" %
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(direction, kappa[direction]))
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# factor for optical conductivity: hbar * velocity_Hartree_to_SI * volume_Hartree_to_SI * m_to_cm * 10^-4 final unit
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convert_to_SI = cst.hbar * (cst.c * cst.fine_structure) ** 2 * \
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(1/cst.physical_constants['Bohr radius'][0]) ** 3 * 1e-6
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optic_cond[direction] = beta * convert_to_SI * A0[direction]
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for iq in range(n_q):
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print("Conductivity in direction %s for Omega = %.2f %f x 10^4 Ohm^-1 cm^-1" %
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(direction, Om_mesh[iq], optic_cond[direction][iq]))
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if not (numpy.isnan(A1[direction][iq])):
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print("Seebeck in direction %s for Omega = 0.00 %f x 10^(-6) V/K" %
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(direction, seebeck[direction]))
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print("kappa in direction %s for Omega = 0.00 %f W/(m * K)" %
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(direction, kappa[direction]))
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return optic_cond, seebeck, kappa
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return optic_cond, seebeck, kappa
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elif mode in ('raman'):
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# ToDo: correct units
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raman_cond = {direction: numpy.full((n_q,), numpy.nan) for direction in directions}
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for direction in directions:
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for iq in range(n_q):
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A0[direction][iq] = transport_coefficient(Gamma_w, omega, Om_mesh, SP, direction, iq=iq, n=0, beta=beta, method=method)
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print("A_0 in direction %s for Omega = %.2f %e a.u." % (direction, Om_mesh[iq], A0[direction][iq]))
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raman_cond[direction] = beta * A0[direction] * 10700.0 / numpy.pi
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for iq in range(n_q):
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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]))
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return raman_cond
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