pyscfad.pbc.gto.cell.Cell.build

Cell.build(*args, **kwargs)

Setup molecule and initialize some control parameters. Whenever you change the value of the attributes of Mole, you need call this function to refresh the internal data of Mole.

Kwargs:

dump_inputbool

whether to dump the contents of input file in the output file

parse_argbool

whether to read the sys.argv and overwrite the relevant parameters

verboseint

Print level. If given, overwrite Mole.verbose

outputstr or None

Output file. If given, overwrite Mole.output

max_memoryint, float

Allowd memory in MB. If given, overwrite Mole.max_memory

atomlist or str

To define molecular structure.

basisdict or str

To define basis set.

nucmoddict or str

Nuclear model. If given, overwrite Mole.nucmod

chargeint

Charge of molecule. It affects the electron numbers If given, overwrite Mole.charge

spinint

2S, num. alpha electrons - num. beta electrons to control multiplicity. If setting spin = None , multiplicity will be guessed based on the neutral molecule. If given, overwrite Mole.spin

symmetrybool or str

Whether to use symmetry. If given a string of point group name, the given point group symmetry will be used.

magmomlist

Collinear spin of each atom. Default is [0.0,]*natm