aim2dat.io.cp2k.bands_dos¶

Functions to read band structure and pDOS files of CP2K.

Module Contents¶

Functions¶

aim2dat.io.cp2k.bands_dos.read_atom_proj_density_of_states(folder_path: str) → dict[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.bands_dos.read_band_structure(file_name: str) → dict[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.