Cartesian coordinates


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

Cartesian([frame, atoms, coords, index, …]) The main class for dealing with cartesian Coordinates.


A collection of functions operating on instances of Cartesian.

isclose(a, b[, align, rtol, atol]) Compare two molecules for numerical equality.
allclose(a, b[, align, rtol, atol]) Compare two molecules for numerical equality.
concat(cartesians[, ignore_index, keys]) Join list of cartesians into one molecule.
write_molden(*args, **kwargs) Deprecated, use to_molden()
to_molden(cartesian_list[, buf, sort_index, …]) Write a list of Cartesians into a molden file.
read_molden(inputfile[, start_index, get_bonds]) Read a molden file.
view(molecule[, viewer, use_curr_dir]) View your molecule or list of molecules.
dot(A, B) Matrix multiplication between A and B
apply_grad_zmat_tensor(grad_C, …) Apply the gradient for transformation to Zmatrix space onto cart_dist.


PointGroupOperations(sch_symbol, operations) Defines a point group as sequence of symmetry operations.
AsymmetricUnitCartesian([frame, atoms, …]) Manipulate cartesian coordinates while preserving the point group.