PAOFLOW.inputs.read_sh_nl#

Functions#

read_sh_nl(data_controller)

Read angular momentum shells and total-\(j\) quantum numbers from pseudopotential files.

read_pseudopotential(fpp)

Read orbital shell and total angular momentum data from a UPF pseudopotential file.

Module Contents#

PAOFLOW.inputs.read_sh_nl.read_sh_nl(data_controller)[source]#

Read angular momentum shells and total-\(j\) quantum numbers from pseudopotential files.

Parameters:

data_controller (DataController) – Object providing data_arrays and data_attributes. Required arrays: species, atoms. Required attributes: workpath, savedir.

Returns:

  • shell (np.ndarray) – Angular momentum quantum number \(l\) for each PAO orbital (every other entry of the full shell list, i.e. the unique shells).

  • jchia (np.ndarray) – Total angular momentum \(j\) for each PAO orbital.

PAOFLOW.inputs.read_sh_nl.read_pseudopotential(fpp)[source]#

Read orbital shell and total angular momentum data from a UPF pseudopotential file.

Parameters:

fpp (str) – Full path to the UPF pseudopotential file (copied to the .save directory by QE).

Returns:

  • sh (np.ndarray) – Array of angular momentum quantum numbers \(l\) for each pseudopotential shell.

  • jchi (np.ndarray) – Array of total angular momentum \(j\) values for each shell (empty if the pseudopotential has no spin-orbit data).