inputoutput module¶

This module, inputoutput.py handles input and output related acitivites.

Contains various input and output routines for T4ME.

class inputoutput.Param(data)¶

Bases: object

YAML reader for the input paramters.

Parameters

dataiterable: yaml load (typically safe_load(open(yamlfilename),”r”)).

Notes

Read a YAML paramter file.

inputoutput.dump_bandstruct_line(bs, kstart, kend, filename='band', datatype='e', k_direct=True, itype=None, itype_sub=None)¶

Writes the energy or velocity dispersions extracted along a line to a file.

Parameters

bsobject: A Band() object containing the energies and velocity dispersions.
kstartndarray: Dimension: (3)

The start k-point vector in cartesian coordinates.
kendndarray: Dimension: (3)

The end k-point vector in cartesian coordinates.
filenamestring, optional: The filename used to write the energy or velocity dispersions. Defaults to “band”.
datatype{“e”,”v”}: Selects to write energy dispersions (“e”) or velocity dispersions (“v”).
itypestring, optional: Can be any of:

{“linearnd”, “interpn”, “rbf”, “wildmagic”, “skw”}

The type of interpolate method to use. If not set, the parameter dispersion_interpolate_method in param.yml sets this.
itype_substring, optional: Can be any of:

{“nearest”, “linear”}, when itype is set to interpn.

{“multiquadric”, “inverse_multiquadric”, “gaussian”, “linear”,

“cubic”, “quintic”, “thin_plate”}, when itype is set to rbf

and when the Scipy variety is used.

{“trilinear, tricubic_exact, tricubic_bspline, akima”},

when itype is set to wildmagic.

The subtype of the interpolation method.

Returns

None

inputoutput.dump_density_of_states(bs, dos=None, dos_energies=None, filename='dos')¶

Writes the density of states to file.

Parameters

bsobject: A Bandstructure() object.
dosndarray, optional: Dimension: (N,M)

The density of states for N bands at M energy samplings If not supplied, set to bs.dos.
dos_energiesndarray, optional: Dimension: (M)

The M energy samples used for the density of state If not supplied, set to bs.dos_energies
filenamestring, optional: The filename used to write the density of states. Default is “dos”.

inputoutput.dump_relaxation_time(tr, filename=None)¶

Writes the relaxation time to file.

Parameters

trobject: A Transport() object containing the relaxation time and other details related to the carrier transport.
filenamestring, optional: The output filename, default is “scattering”. The string “_band_N” is added to this string, where N is the band number.

Returns

None

Notes

One file per band, filename “scattering_band_x”, where x is the band number. In each file the temperature dependence is blocked, while the carrier energy, total relaxation time and each individual relaxation times follow as columns for each block.

inputoutput.dump_transport_coefficients(tr, filename_tag=None)¶

Writes the transport coefficients to files

Parameters

trobject: A Transport() object that contains the transport coefficients
filename_tagstring, optional: If filename_tag is not an empty string, but a string x, the

output filenames are:

sigma_x: contains the electrical conductivity in units of

$\\mathrm{S}/\\mathrm{m}$

seebeck_x: contains the Seebeck coefficiens in units of

$\\mu \\mathrm{V}/\\mathrm{K}$

lorenz_x: contains the Lorenz number in units of

$10^{-8} \\mathrm{V^2}/\\mathrm{K^2}$

kappa_x: contains the Seebeck coefficiens in units of

$\\mu \\mathrm{W}/\\mathrm{mK}$

hall_x: the Hall coefficient (big R) in units of

$\\mathrm{cm^{3}}/\\mathrm{C}$

cc_x: the carrier concentration in units of

$10^{21} \\mathrm{cm^{-3}}$

The default is to write the files without the tag on the end. Consult header of the files for the ordering.

Returns

None

Notes

Each temperature steps have its own block.

inputoutput.end_message()¶

Prints an end message to the log file.

Parameters

None

Returns

None

inputoutput.file_handler(filename='', handler=None, status=None)¶

Open and close files

Parameters

filenamestring: Filename to be handled
handlerobject, optional: A file object. If provided, this routine closes the file
status{“w”, “r”, “a”}: The status, e.g. write, read, append etc.

Returns

file_handlerobject: A file object

inputoutput.readbandparam(location=None, filename=None)¶

Load the parameters in the bandstructure configuration file.

Parameters

locationstring, optional: The location of the bandstructure configuration file. Defaults to “input” directory in the current working directory.
filenamestring, optional: The filename for the bandstructure configuration file. Defaults to “bandparam.yml”.

Returns

iterable: An iterable YAML object.

Notes

The current working directory is padded in front of any supplied location (or if path is given in the filename).

inputoutput.readcellparam(location=None, filename=None)¶

Load the parameters in the cell configuration file.

Parameters

locationstring, optional: The location of the cell configuration file. Defaults to the “input” directory in the current working directory.
filenamestring, optional: The filename for the cell configuration file. Defaults to “cellparam.yml”.

Returns

iterable: An iterable YAML object.

Notes

The current working directory is padded in front of any supplied location (or if path is given in the filename).

inputoutput.readparam(location=None, filename=None)¶

Load the parameters in the general configuration file.

Parameters

locationstring, optional: The location of the general configuration file. Defaults to the “input” directory in the current working directory.
filenamestring, optional: The filename for the general configuration file. Defaults to “param.yml”.

Returns

iterable: An iterable YAML object.

Notes

The current working directory is padded in front of any supplied location (or if path is given in the filename).

inputoutput.skw_warning()¶: An error for missing SKW.

inputoutput.spglib_error()¶: An error for missing Spglib interface.

inputoutput.start_message()¶

Prints a startup message to the log file.

Parameters

None

Returns

None

inputoutput.wildmagic_warning()¶: An error for a missing GeometricTools interface.