PAOFLOW.inputs.read_pao_output#

Functions#

read_band_path_PAO(fname)

Read a PAOFLOW k-path file and return tick positions and labels.

read_dos_PAO(fname)

Read a two-column PAOFLOW DOS output file.

read_bands_PAO(fname)

Read a PAOFLOW band structure file.

read_site_projected(path)

Read a PAOFLOW site-projected band structure file into a DataFrame.

read_transport_PAO(fname)

Read a PAOFLOW transport tensor output file.

Module Contents#

PAOFLOW.inputs.read_pao_output.read_band_path_PAO(fname)[source]#

Read a PAOFLOW k-path file and return tick positions and labels.

Parameters:

fname (str) – Path to the kpath_points.txt file written by PAOFLOW.

Returns:

  • findex (list of int) – Cumulative k-point indices for each high-symmetry point.

  • ftags (list of str) – Labels for each high-symmetry point ('G' is replaced by r'$\Gamma$').

PAOFLOW.inputs.read_pao_output.read_dos_PAO(fname)[source]#

Read a two-column PAOFLOW DOS output file.

Parameters:

fname (str) – Path to the DOS file (first column energy in eV, second column DOS).

Returns:

  • es (np.ndarray) – Energy values (eV).

  • dos (np.ndarray) – Density of states.

PAOFLOW.inputs.read_pao_output.read_bands_PAO(fname)[source]#

Read a PAOFLOW band structure file.

Parameters:

fname (str) – Path to the band file (each row: k-index followed by band energies).

Returns:

Band energies (eV) with rows indexed by band and columns by k-point.

Return type:

np.ndarray, shape (nbnd, nkpts)

PAOFLOW.inputs.read_pao_output.read_site_projected(path)[source]#

Read a PAOFLOW site-projected band structure file into a DataFrame.

Parameters:

path (Path) – Path to the whitespace-separated file with columns: k-index, eigenvalue, and site projection weight.

Returns:

DataFrame with columns 'kindex', 'eigenvalue', 'site_weight'; rows with non-numeric entries are dropped.

Return type:

pd.DataFrame

PAOFLOW.inputs.read_pao_output.read_transport_PAO(fname)[source]#

Read a PAOFLOW transport tensor output file.

Parameters:

fname (str) – Path to the transport output file. Each row contains temperature, energy, and six independent tensor components (diagonal and off-diagonal: xx, yy, zz, xy, xz, yz).

Returns:

  • enes (np.ndarray, shape (nene,)) – Energy grid (eV).

  • temps (np.ndarray, shape (ntemp,)) – Temperature grid (K).

  • tensors (np.ndarray, shape (ntemp, nene, 3, 3)) – Symmetric transport tensor at each temperature and energy.