Function to create atomic lattice with n_atoms.
openfermion.chem.make_atomic_lattice(
nx_atoms,
ny_atoms,
nz_atoms,
spacing,
basis,
atom_type='H',
charge=0,
filename=''
)
Args |
nx_atoms
|
Integer, the length of lattice (in number of atoms).
|
ny_atoms
|
Integer, the width of lattice (in number of atoms).
|
nz_atoms
|
Integer, the depth of lattice (in number of atoms).
|
spacing
|
The spacing between atoms in the lattice in Angstroms.
|
basis
|
The basis in which to perform the calculation.
|
atom_type
|
String, the atomic symbol of the element in the ring.
this defaults to 'H' for Hydrogen.
|
charge
|
An integer giving the total molecular charge. Defaults to 0.
|
filename
|
An optional string to give a filename for the molecule.
|
Returns |
molecule
|
A an instance of the MolecularData class.
|
Raises |
MolecularLatticeError
|
If lattice specification is invalid.
|