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([mol.atom_coord for i in range])
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()