Module: openfermion.chem.molecular_data

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

class MoleculeNameError: Common base class for all non-exit exceptions.

Functions

angstroms_to_bohr(...)

antisymtei(...): Args:

bohr_to_angstroms(...)

geometry_from_file(...): Function to create molecular geometry from text file.

j_mat(...): Args:

k_mat(...): Args:

load_molecular_hamiltonian(...): Attempt to load a molecular Hamiltonian with the given properties.

name_molecule(...): Function to name molecules.

spinorb_from_spatial(...)

DATA_DIRECTORY '/home/kbuilder/.local/lib/python3.7/site-packages/openfermion/testing/data'
EQ_TOLERANCE 1e-08
atom 'Lr'
atomic_number 103
periodic_hash_table

periodic_polarization

periodic_table