Module: openfermion.chem.chemical_series

View source on GitHub

Functions to create chemical series data sets.

Classes

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

Functions

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.

Other Members
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]`

Other Members

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]