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:	data : iterable 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:

Parameters:	bs : object A Band() object containing the energies and velocity dispersions. kstart : ndarray Dimension: (3) The start k-point vector in cartesian coordinates. kend : ndarray Dimension: (3) The end k-point vector in cartesian coordinates. filename : string, 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”). itype : string, 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_sub : string, 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

bs : object: A Band() object containing the energies and velocity dispersions.
kstart : ndarray: Dimension: (3)

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

The end k-point vector in cartesian coordinates.
filename : string, 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”).
itype : string, 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_sub : string, 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:

Parameters:	bs : object A Bandstructure() object. dos : ndarray, optional Dimension: (N,M) The density of states for N bands at M energy samplings If not supplied, set to bs.dos. dos_energies : ndarray, optional Dimension: (M) The M energy samples used for the density of state If not supplied, set to bs.dos_energies filename : string, optional The filename used to write the density of states. Default is “dos”.

bs : object: A Bandstructure() object.
dos : ndarray, optional: Dimension: (N,M)

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

The M energy samples used for the density of state If not supplied, set to bs.dos_energies
filename : string, 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:	tr : object A Transport() object containing the relaxation time and other details related to the carrier transport. filename : string, 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:

Parameters:	tr : object A Transport() object that contains the transport coefficients filename_tag : string, 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

tr : object: A Transport() object that contains the transport coefficients
filename_tag : string, 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:	filename : string Filename to be handled handler : object, 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_handler : object A file object

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

Load the parameters in the bandstructure configuration file.

Parameters:	location : string, optional The location of the bandstructure configuration file. Defaults to “input” directory in the current working directory. filename : string, 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:	location : string, optional The location of the cell configuration file. Defaults to the “input” directory in the current working directory. filename : string, 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:	location : string, optional The location of the general configuration file. Defaults to the “input” directory in the current working directory. filename : string, 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.