qstack.io.turbomole

Read Turbomole MOs files.

Tested with TURBOMOLE V7.1

qstack.io.turbomole.read_mos(mol, fname, reorder_dest='pyscf')[source]

Read MOs from Turbomole mos file.

Parameters:

  • mol (pyscf.gto.Mole) – pyscf Mole object.

  • fname (str) – Path to the Turbomole MOs file.

  • reorder_dest (str) – Which AO ordering convention to use. Defaults to ‘pyscf’.

Note

Open-shell MOs files are not supported.

Returns:

AO coefficients, shape (nao, nmo). e (ndarray): Orbital energies, shape (nmo,). title (str): Title of the MOs set (‘$scfmo’, ‘$uhfmo_alpha’, or ‘$uhfmo_beta’).

Return type:

c (ndarray)

Raises:

RuntimeError – If the file format is invalid or unsupported.