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, cuint_plan=None)[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.

  • cuint_plan (moleintor_cuint.CuintPlan | None) – Plan for using the cuint backend.

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.