`aim2dat.io.qe`¶

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

Module Contents¶

`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.

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.