`aim2dat.io.cp2k`¶

Module of functions to read output-files of CP2K.

Module Contents¶

`read_atom_proj_density_of_states`(folder_path)	Read the atom projected density of states from CP2K.
`read_band_structure`(file_name)	Read band structure file from CP2K.
`read_optimized_structure`(folder_path)	Read optimized structures from 'restart'-files.

aim2dat.io.cp2k.read_atom_proj_density_of_states(folder_path)[source]¶

Read the atom projected density of states from CP2K.

Parameters:¶: folder_path (str) – Path to the folder of the pdos files.
Returns:¶: pdos (dict) – Dictionary containing the projected density of states for each kind.

aim2dat.io.cp2k.read_band_structure(file_name)[source]¶

Read band structure file from CP2K.

Parameters:¶: file_name (str) – Path of the output-file of CP2K containing the band structure.
Returns:¶: band_structure (dict) – Dictionary containing the k-path and the eigenvalues as well as the occupations.

aim2dat.io.cp2k.read_optimized_structure(folder_path)[source]¶

Read optimized structures from ‘restart’-files.

Parameters:¶: folder_path (str) – Path to the folder containing the CP2K ouput-files.
Returns:¶: dict or list – Dictionary containing the structural information. In case of a farming job a list of dictionaries is returned. In case several calculations have been run in the same folder a nested dictionary is returned.