htesp.elph

Module to prepare QE el-ph calculations

Functions

count_irr(elph_out)	Count the irreducible representations QE reported for each q point.
elph_in(mpid, comp, prefix[, elphmode])	Default filename: 'elph-mpid-compound.in' The file is saved inside the 'elph_dir' folder.
irr_q(mpid, comp)	Function to write irreducible qpoint in high_symm.in file, necessary for computing character table with phonopy for mainprogram phono5 command.
parse_symmetry_analysis(file_name)	Parse symmetry analysis from symmetry_analysis.in file.
read_qpoint_mesh([candidates])	Read the q-mesh from the first of candidates that exists.
write_file(prefix, output[, mass, nion, ...])	Write input file for electron-phonon coupling calculation.

htesp.elph.read_qpoint_mesh(candidates=('qpoint.dat', 'qpoint.in'))

Read the q-mesh from the first of candidates that exists.

FIX(24): both callers used to leave qpt unbound when no q-point file was present, so the next line raised NameError instead of naming what was missing.

Parameters:

candidates (sequence of str) – File names to try, in order.

Returns:

The three q-mesh divisions.

Return type:

numpy.ndarray

htesp.elph.count_irr(elph_out)

Count the irreducible representations QE reported for each q point.

Parameters:

elph_out (str) – Path to the ph.x output, e.g. R<mpid>-<comp>/calc/elph.out.

Returns:

One entry per q point, in the order QE printed them.

Return type:

list of int

htesp.elph.elph_in(mpid, comp, prefix, elphmode='serial')

Default filename: ‘elph-mpid-compound.in’ The file is saved inside the ‘elph_dir’ folder. These scripts are executed within the ‘create-inputs’ bash script.

The function then generates the input file for electron-phonon coupling calculation.

Parameters:

mpid: (str) Materials IDs comp: (str) Compounds name prefix: (str) prefix to use in elph.in file

Returns:

None

htesp.elph.write_file(prefix, output, mass=None, nion=1, mass_flag=False, parallel_q_flag=False, i_q=1, parallel_ir_flag=False, i_irr=1, only_init=False)

Write input file for electron-phonon coupling calculation.

Parameters:

• prefix (str) – Prefix for output files.

• output (str) – Output file path.

• mass (list) – List of atomic masses. Default is None.

• nion (int) – Number of ions. Default is 1.

• mass_flag (bool) – Flag to include atomic masses. Default is False.

• parallel_q_flag (bool) – Flag to enable parallel calculations

• False. (and irreducible representations. Default is)

• i_q (int) – Starting q point index. Default is 1.

• parallel_ir_flag (bool) – Flag to enable parallel calculations over q points

• False.

• i_irr (int) – Starting irreducible representation index. Default is 1.

• only_init (bool) – Flag to include only initialization options. Default is False.

htesp.elph.irr_q(mpid, comp)

Function to write irreducible qpoint in high_symm.in file, necessary for computing character table with phonopy for mainprogram phono5 command.

htesp.elph.parse_symmetry_analysis(file_name)

Parse symmetry analysis from symmetry_analysis.in file. from mainprogram phono5

Parameters:

file_name (str) – The name of the input file containing symmetry analysis data.

Returns:

A dictionary containing parsed symmetry analysis data.

Return type:

dict