pyscfad.gto.mole.Mole.set_geom_#
- Mole.set_geom_(atoms_or_coords, unit=None, symmetry=None, inplace=True)[source]#
Update geometry
- Args:
- atoms_or_coordslist, str, or numpy.ndarray
When specified in list or str, it is processed as the Mole.atom attribute. If inputing a (N, 3) numpy array, this array represents the coordinates of the atoms in the molecule.
- Kwargs:
- unitstr
The unit for the input atoms_or_coords. If specified, mol.unit will be updated to this value. If not provided, the current mol.unit will be used for the input atoms_or_coords.
- symmetrybool
Whether to enable point group symmetry. If not specified, the current mol.symmetry setting will be used.
- inplacebool
Whether to overwrite the existing Mole object.