pyscfad.gto.mole.Mole

class pyscfad.gto.mole.Mole(**kwargs)

Bases: PytreeNode, Mole

Subclass of pyscf.gto.Mole with traceable attributes.

Attributes:

• coords (array) – Atomic coordinates.

• exp (array) – Exponents of Gaussian basis functions.

• ctr_coeff (array) – Contraction coefficients of Gaussian basis functions.

• r0 (array) – Centers of Gaussian basis functions. Currently this is not used as the basis functions are atom centered. This is a placeholder for floating Gaussian basis sets.

Methods

atom_coords([unit])	np.asarray([mol.atom_coord(i) for i in range(mol.natm)])
build(*args, **kwargs)	Setup molecule and initialize some control parameters.
energy_nuc([charges, coords])	Compute nuclear repulsion energy (AU) or static Coulomb energy
eval_ao(eval_name, grid_coords[, comp, ...])	Evaluate AO function value on the given grids,
eval_gto(eval_name, grid_coords[, comp, ...])	Evaluate AO function value on the given grids,
intor(intor[, comp, hermi, aosym, out, ...])	Integral generator.
set_geom_(atoms_or_coords[, unit, symmetry, ...])	Update geometry
to_pyscf()