aim2dat.io.qe

Module of functions to read output-files of Quantum ESPRESSO.

Module Contents

Functions

read_atom_proj_density_of_states(folder_path)

Read the projected density of states from Quantum ESPRESSO.

read_band_structure(file_name)

Read band structure file from Quantum ESPRESSO.

read_input_structure(file_name)

Read structure from the Quantum ESPRESSO input file.

read_total_density_of_states(file_name)

Read the total density of states from Quantum ESPRESSO.

read_xml(file_name[, extract_structures, strct_type, ...])

Read xml output file.
aim2dat.io.qe.read_atom_proj_density_of_states(folder_path)[source]

Read the projected density of states from Quantum ESPRESSO.

Parameters:

folder_path (str) – Path to the folder containing the pdos ouput-files.

Returns:

pdos (dict) – Dictionary containing the projected density of states for each atom.

aim2dat.io.qe.read_band_structure(file_name)[source]

Read band structure file from Quantum ESPRESSO. Spin-polarized calculations are not yet supported.

Parameters:

file_name (str) – Path of the output-file of Quantum ESPRESSO containing the band structure.

Returns:

band_structure (dict) – Dictionary containing the k-path and th eigenvalues as well as the occupations.

aim2dat.io.qe.read_input_structure(file_name)[source]

Read structure from the Quantum ESPRESSO input file. ibrav parameters are not yet fully supported.

Parameters:

file_name (str) – Path of the input-file of Quantum ESPRESSO containing structural data.

Returns:

dict – Dictionary containing the structural information.

aim2dat.io.qe.read_total_density_of_states(file_name)[source]

Read the total density of states from Quantum ESPRESSO.

Parameters:

file_name (str) – Path of the output-file of Quantum ESPRESSO containing the total density of states.

Returns:

pdos (dict) – Dictionary containing the projected density of states for each atom.

aim2dat.io.qe.read_xml(file_name: str, extract_structures: bool = False, strct_type: str = None, strct_include: list = None)[source]

Read xml output file.

Parameters:

  • file_name (str) – Path of the xml-file of Quantum ESPRESSO.

  • extract_structures (bool) – Whether to extract alls crystal structures and add them to the output dictionary with the key 'structures'.

  • strct_type (str) – Type of extracted structure(s). Supported options are 'input', 'output' or 'steps'.

  • strct_include (list) – List of dictionary keys that are included in the structure attributes.

Returns:

dict – Output dictionary.