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Class and functions to store quantum chemistry data.
Classes
class MissingCalculationError
: Common base class for all non-exit exceptions.
class MolecularData
: Class for storing molecule data from a fixed basis set at a fixed geometry that is obtained from classical electronic structure packages.
class MoleculeNameError
: Common base class for all non-exit exceptions.
Functions
antisymtei(...)
: Args: two_body_integrals : Numpy array of two-electron integrals with OpenFermion Ordering.
geometry_from_file(...)
: Function to create molecular geometry from text file.
j_mat(...)
: Args: two_body_integrals : Numpy array of two-electron integrals with OpenFermion Ordering.
k_mat(...)
: Args: two_body_integrals : Numpy array of two-electron integrals with OpenFermion Ordering.
load_molecular_hamiltonian(...)
: Attempt to load a molecular Hamiltonian with the given properties.
name_molecule(...)
: Function to name molecules.