pyscfad.ml.gto.mole_pad.MolePad#

class pyscfad.ml.gto.mole_pad.MolePad(numbers, coords, basis=None, charge=0, spin=0, cart=False, verbose=3, trace_coords=False, trace_basis=False, bas0=None, env0=None)[source]#

Bases: MoleLite

Molecular information with padding.

Parameters:

  • numbers (array) – Atomic numbers.

  • coords (array) – Atomic coordinates (in Bohr).

  • basis (BasisArray) – Atom-centered contracted Gaussian basis set parameters (including exponents and contraction coefficients).

  • charge (int) – Total charge.

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

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

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

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

  • verbose (int)

  • bas0 (Array)

  • env0 (Array)

Methods

ao_loc_nr()

Offset of every shell in the spherical basis function spectrum

aoslice_by_atom([ao_loc])

AO offsets for each atom.

atom_charges()

np.asarray([mol.atom_charge(i) for i in range(mol.natm)])

atom_nshells(atm_id)

Number of basis/shells of the given atom

copy([deep])

Deepcopy of the given Mole object

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

Integral generator.

nao_nr([cart])

Total number of contracted GTOs for the given Mole object

tot_electrons()

Total number of electrons for the given molecule