triqs_dft_tools.sumk_dft_transport.transport_distribution

triqs_dft_tools.sumk_dft_transport.transport_distribution(sum_k, beta, directions=['xx'], energy_window=None, Om_mesh=[0.0], with_Sigma=False, n_om=None, broadening=0.0, code='wien2k', mode='optics', raman_options={})

Calculates the transport distribution

\[\Gamma_{\alpha\beta}\left(\omega+\Omega/2, \omega-\Omega/2\right) = \frac{1}{V} \sum_k Tr\left(v_{k,\alpha}A_{k}(\omega+\Omega/2)v_{k,\beta}A_{k}\left(\omega-\Omega/2\right)\right)\]

in the direction \(\alpha\beta\). The velocities \(v_{k}\) are read from the transport subgroup of the hdf5 archive.

Parameters:

sum_ksum_k object

triqs SumkDFT object

betadouble

Inverse temperature \(\beta\).

directionslist of string, optional

\(\alpha\beta\) e.g.: [‘xx’,’yy’,’zz’,’xy’,’xz’,’yz’].

energy_windowlist of double, optional

Specifies the upper and lower limit of the frequency integration for \(\Omega=0.0\). The window is automatically enlarged by the largest \(\Omega\) value, hence the integration is performed in the interval [energy_window[0]-max(Om_mesh), energy_window[1]+max(Om_mesh)].

Om_meshlist of double, optional

\(\Omega\) frequency mesh of the optical conductivity. For the conductivity and the Seebeck coefficient \(\Omega=0.0\) has to be part of the mesh. In the current version Om_mesh is repined to the mesh provided by the self-energy! The actual mesh is printed on the screen and given as output.

with_Sigmaboolean, optional

Determines whether the calculation is performed with or without self energy. If this parameter is set to False the self energy is set to zero (i.e. the DFT band structure \(A(k,\omega)\) is used). Note: For with_Sigma=False it is necessary to specify the parameters energy_window, n_om and broadening.

n_ominteger, optional

Number of equidistant frequency points in the interval [energy_window[0]-max(Om_mesh), energy_window[1]+max(Om_mesh)]. This parameters is only used if with_Sigma = False.

broadeningdouble, optional

Lorentzian broadening. It is necessary to specify the boradening if with_Sigma = False, otherwise this parameter can be set to 0.0.

codestring

DFT code from which velocities are being read. Options: ‘wien2k’, ‘wannier90’

modestring

Choose between optical (‘optics’) or Raman (‘raman’) transport distribution.

raman_optionsdictionary

additional keywords necessary in case mode == ‘raman’. Depending on the situation, the allow keys could be ‘custom_dir’.

Returns:

Gamma_wdictionary of double matrices

transport distribution function in each direction, frequency given by Om_mesh_out and omega

omegalist of double

omega vector

Om_mesh_outlist of double

frequency mesh of the optical conductivity recomputed on the mesh provided by the self energy