pyscfad.gto.mole_lite.MoleLite#

class pyscfad.gto.mole_lite.MoleLite(symbols=None, coords=None, basis=None, numbers=None, charge=0, spin=0, cart=False, verbose=3, trace_coords=False, trace_basis=False)[source]#

Bases: MoleBase

Molecular information (lightweight version).

Parameters:

  • symbols (tuple[str, ...] | None) – Atomic symbols (mutually exclusive with numbers).

  • coords (ArrayLike | None) – Atomic coordinates (in Bohr).

  • basis (dict | str | None) – A string indicating the Gaussian basis set to use, or a dictionary including the basis set parameters (exponents and contraction coefficients).

  • numbers (tuple[int, ...] | None) – Atomic numbers (mutually exclusive with symbols).

  • charge (int) – Total charge.

  • spin (int) – 2S (number of alpha electrons minus number of beta electrons).

  • cart (bool) – Whether to use Cartesian Gaussian basis.

  • verbose (int) – Printing level.

  • trace_coords (bool) – Whether to trace atomic coordinates for gradient calculations.

  • trace_basis (bool) – Whether to trace basis set parameters for gradient calculations.

Notes

The molecular composition (i.e., symbols or numbers) must be static as input. For dynamic molecular composition, refer to MolePad.

Methods

atom_coords([unit])

Atom coordinates.

atom_pure_symbol(atm_id)

For the given atom id, return the standard symbol (striping special characters)

build(*args, **kwargs)

Placeholder for post-init processing.

copy([deep])

Deepcopy of the given Mole object

energy_nuc([charges, coords])

Compute nuclear repulsion energy (AU) or static Coulomb energy

from_pyscf(mol[, trace_coords, trace_basis])

Initialize from the pyscf Mole object.

intor(intor_name[, comp, hermi, aosym, out, ...])

Integral generator.

set_common_origin(coord)

Update common origin for integrals of dipole, rxp etc.

set_rinv_origin(coord)

Update origin for operator \(\frac{1}{|r-R_O|}\).

to_pyscf([output, max_memory])

Convert to the pyscf Mole object.

with_common_origin(coord)

Return a temporary mol context which has the rquired common origin.

with_rinv_origin(coord)

Return a temporary mol context which has the rquired origin of 1/r operator.