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[source]

__init__(self: pyopencap.pyopencap_cpp.System, sys_dict: dict) → None: Constructs System object from python dictionary.

get_overlap_mat(self: pyopencap.pyopencap_cpp.System, ordering: str = 'molden', basis_file: str = '') → numpy.ndarray[numpy.float64[m, n]]: Returns overlap matrix. Supported orderings: pyscf, openmolcas, qchem, psi4, molden.

check_overlap_mat(self: pyopencap.pyopencap_cpp.System, smat: numpy.ndarray[numpy.float64[m, n]], ordering: str, basis_file: str = '') → bool: Compares input overlap matrix to internal overlap matrix to check basis set ordering. Supported orderings: pyscf, openmolcas, qchem, psi4, molden.

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