paddle_quantum.qchem.drivers

The drivers of the classical quantum chemistry calculation.

class paddle_quantum.qchem.drivers.Driver

Bases: object

run_scf()

property num_modes

property energy_nuc

property mo_coeff

load_molecule()

get_onebody_tensor()

get_twobody_tensor()

class paddle_quantum.qchem.drivers.PySCFDriver

Bases: Driver

Use pyscf to perform classical quantum chemistry calculation.

load_molecule(atom, basis, multiplicity, charge, unit)

construct a pyscf molecule from the given information.

Parameters:

• atom (List[Tuple[str, List[float]]]) – atom symbol and their coordinate, same format as in Molecule.

• basis (str) – basis set.

• multiplicity (int) – spin multiplicity 2S+1.

• charge (int) – charge of the molecule.

• unit (str) – Angstrom or Bohr.

run_scf()

perform RHF calculation on the molecule.

property energy_nuc

Potential energy of nuclears.

property mo_coeff

Transformation matrix between atomic orbitals and molecular orbitals.

property num_modes

Number of molecular orbitals.

get_onebody_tensor(integral_type=None)

$T[p,q]=\int {\varphi }_p^{\ast }(x)f(x){\varphi }_q(x)dx$

Parameters:

integral_type (str) – the type of integral, e.g. “int1e_ovlp”, “int1e_kin”, etc., see https://github.com/pyscf/pyscf/blob/master/pyscf/gto/moleintor.py for details.

Returns:

np.ndarray.

Return type:

ndarray

get_twobody_tensor()

$V[p,r,s,q]=\int {\varphi }_p^{\ast }(x){\varphi }_r^{\ast }(x^{\prime })(1/|x-x^{\prime }|){\varphi }_s(x^{\prime }){\varphi }_q(x)dxd{x}^{\prime }=(pq|rs)$ in pyscf.