elph

Module to prepare QE el-ph calculations

Functions

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.

write_file(prefix, output[, mass, nion, ...])

Write input file for electron-phonon coupling calculation.
elph.elph_in(mpid, comp, prefix, elphmode='serial')[source]

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

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)[source]

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.

elph.irr_q(mpid, comp)[source]

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

elph.parse_symmetry_analysis(file_name)[source]

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