pyopencap.System

The System class is used to store the molecular geometry and the basis set. Upon construction, it automatically computes the overlap matrix which can be accessed and used to verify the the ordering of the atomic orbital basis set.

class pyopencap.System

__init__(self: pyopencap.pyopencap_cpp.System, arg0: dict) → None

Constructs System object.

get_overlap_mat(self: pyopencap.pyopencap_cpp.System) → numpy.ndarray[float64[m, n]]

Returns overlap matrix.

check_overlap_mat(self: pyopencap.pyopencap_cpp.System, smat: numpy.ndarray[float64[m, n]], ordering: str, basis_file: str = '') → bool

Compares input overlap matrix to internal overlap to check basis set ordering.

get_basis_ids(self: pyopencap.pyopencap_cpp.System) → str

Returns a string of the basis function ids. Each ID has the following format:atom index,shell number,l,m