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 geometry that is obtained from classical electronic structure packages.

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

Functions

angstroms_to_bohr(...)

antisymtei(...): Args: two_body_integrals : Numpy array of two-electron integrals with OpenFermion Ordering.

bohr_to_angstroms(...)

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.

spinorb_from_spatial(...)

DATA_DIRECTORY '/tmpfs/venv/lib/python3.10/site-packages/openfermion/testing/data'
EQ_TOLERANCE 1e-08
atom 'Lr'
atomic_number 103
periodic_hash_table 

{
 '?': 0,
 'Ac': 89,
 'Ag': 47,
 'Al': 13,
 'Am': 95,
 'Ar': 18,
 'As': 33,
 'At': 85,
 'Au': 79,
 'B': 5,
 'Ba': 56,
 'Be': 4,
 'Bi': 83,
 'Bk': 97,
 'Br': 35,
 'C': 6,
 'Ca': 20,
 'Cd': 48,
 'Ce': 58,
 'Cf': 98,
 'Cl': 17,
 'Cm': 96,
 'Co': 27,
 'Cr': 24,
 'Cs': 55,
 'Cu': 29,
 'Dy': 66,
 'Er': 68,
 'Es': 99,
 'Eu': 63,
 'F': 9,
 'Fe': 26,
 'Fm': 100,
 'Fr': 87,
 'Ga': 31,
 'Gd': 64,
 'Ge': 32,
 'H': 1,
 'He': 2,
 'Hf': 72,
 'Hg': 80,
 'Ho': 67,
 'I': 53,
 'In': 49,
 'Ir': 77,
 'K': 19,
 'Kr': 36,
 'La': 57,
 'Li': 3,
 'Lr': 103,
 'Lu': 71,
 'Md': 101,
 'Mg': 12,
 'Mn': 25,
 'Mo': 42,
 'N': 7,
 'Na': 11,
 'Nb': 41,
 'Nd': 60,
 'Ne': 10,
 'Ni': 28,
 'No': 102,
 'Np': 93,
 'O': 8,
 'Os': 76,
 'P': 15,
 'Pa': 91,
 'Pb': 82,
 'Pd': 46,
 'Pm': 61,
 'Po': 84,
 'Pr': 59,
 'Pt': 78,
 'Pu': 94,
 'Ra': 88,
 'Rb': 37,
 'Re': 75,
 'Rh': 45,
 'Rn': 86,
 'Ru': 44,
 'S': 16,
 'Sb': 51,
 'Sc': 21,
 'Se': 34,
 'Si': 14,
 'Sm': 62,
 'Sn': 50,
 'Sr': 38,
 'Ta': 73,
 'Tb': 65,
 'Tc': 43,
 'Te': 52,
 'Th': 90,
 'Ti': 22,
 'Tl': 81,
 'Tm': 69,
 'U': 92,
 'V': 23,
 'W': 74,
 'Xe': 54,
 'Y': 39,
 'Yb': 70,
 'Zn': 30,
 'Zr': 40
}

periodic_polarization [-1, 1, 0, 1, 0, 1, 2, 3, 2, 1, 0, 1, 0, 1, 2, 3, 2, 1, 0, 1, 0, 1, 2, 3, 6, 5, 4, 3, 2, 1, 0, 1, 2, 3, 2, 1, 0, 1, 0, 1, 2, 5, 6, 5, 8, 9, 0, 1, 0, 1, 2, 3, 2, 1, 0]
periodic_table ['?', 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr']