Cartesian coordinates

Cartesian

The Cartesian class which is used to represent a molecule in cartesian coordinates.

Cartesian

xyz_functions

A collection of functions operating on instances of Cartesian.

xyz_functions.isclose
xyz_functions.allclose
xyz_functions.concat
xyz_functions.write_molden
xyz_functions.to_molden
xyz_functions.read_molden
xyz_functions.view
xyz_functions.dot
xyz_functions.apply_grad_zmat_tensor

Symmetry

PointGroupOperations
AsymmetricUnitCartesian