Reference XYZMolecule XYZMolecule.to_qe

XYZMolecule.to_qe

to_qe(filename, lattice_matrix, cartesian=None)

Write XYZMolecule object to .qe file.

Parameters:

• filename (str) –

  Name of .xyz file that will be created.

• lattice_matrix (LatticeMatrix) –

  LatticeMatrix object for unitcell box.

• cartesian (bool | None, default: None ) –

  If True, .qe file will contain cartesian coordinates. If False, .qe file will contain direct coordinates. If not provided, .qe file will contain direct coordinates.

Returns:

• .qe file containing XYZMolecule object. –