Reference ABCMolecule ABCMolecule.freeze_atoms

ABCMolecule.freeze_atoms

freeze_atoms(index, freeze_indexed, inplace=False)

Method that generates ABCMolecule.freeze_atoms for VASP based on indexed atoms.

Parameters:

• index (MolIndex) –

  MolIndex can be a list of strings or integers or a single string or int that is either an atom number, species+species number (Molden style), or species.

• freeze_indexed (bool) –

  If True, the indexed atoms will be frozen, and non indexed atoms will be not frozen. If False, operation is vise versa.

• inplace (bool, default: False ) –

  If True, perform operation in-place.

Returns:

• ABCMolecule –

  ABCMolecule with freeze_atoms list generated based on method arguments.