Module: openfermion.chem

Modules

chemical_series module: Functions to create chemical series data sets.

molecular_data module: Class and functions to store quantum chemistry data.

pubchem module

reduced_hamiltonian module

Classes

class MolecularData: Class for storing molecule data from a fixed basis set at a fixed

Functions

angstroms_to_bohr(...)

antisymtei(...): Args:

bohr_to_angstroms(...)

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

geometry_from_pubchem(...): Function to extract geometry using the molecule's name from the PubChem

j_mat(...): Args:

k_mat(...): Args:

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

make_atom(...): Prepare a molecular data instance for a single element.

make_atomic_lattice(...): Function to create atomic lattice with n_atoms.

make_atomic_ring(...): Function to create atomic rings with n_atoms.

make_reduced_hamiltonian(...): Construct the reduced Hamiltonian.

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

periodic_hash_table

periodic_polarization

periodic_table