resize_hessian
- qcmanybody.utils.resize_hessian(hess, bas, fragment_size_dict, fragment_slice_dict, *, reverse=False)[source]
Pads or extracts a Hessian array between subsystem and full supersystem sizes.
- Parameters:
hess (
ndarray) – Hessian matrix of natural size for bas, (3 * _<nat in bas>_, 3 * _<nat in bas>_). If reverse=True, Hessian matrix of supersystem size, (3 * _<nat of all fragments>_, 3 * _<nat of all fragments>_).bas (
Tuple[int,...]) – 1-indexed fragments active in hess. If reverse=True, 1-indexed fragments to be extracted from hess.fragment_size_dict (
Dict[int,int]) – Dictionary containing the number of atoms of each 1-indexed fragment. For He–HOOH–Me cluster, {1: 1, 2: 4, 3: 5}.fragment_slice_dict (
Dict[int,slice]) – Dictionary containing slices that index the gradient matrix for each of the 1-indexed fragments. For He–HOOH–Me cluster, {1: slice(0, 1), 2: slice(1, 5), 3: slice(5, 10)}.reverse (
bool) – If True, contract hess from supersystem size and shape to that which is natural for bas.
- Returns:
Hessian array padded with zeros to supersystem size, (3 * _<nat of supersystem>_, 3 * _<nat of supersystem>_). If reverse=True, Hessian array extracted to natural size, (3 * _<nat in bas>_, 3 * _<nat in bas>_).
- Return type:
ndarray