Interface: Libcint Wrapper

This module provides the wrapper for interfacing with libcint. The main class handles the conversion of from dxtb’s basis format to libcint’s internal format.

class tad_libcint.interface.wrapper.LibcintWrapper(atombases, ihelp=None, spherical=True, hermitian=False)

Bases: object

Wrapper for interfacing with libcint.

The basis information is transformed in the format that libcint expects.

ao_idxs()

Return the lower and upper indices of the atomic orbitals of this object in the full AO map (i.e. absolute indices)

Returns:

The lower and upper indices of the atomic orbitals.

Return type:

tuple[int, int]

ao_to_atom()

Get the relative mapping from atomic orbital relative index to the absolute atom position. This is usually used in scatter in the backward calculation.

Returns:

The mapping from atomic orbital relative index to the absolute atom position.

Return type:

Tensor

ao_to_shell()

Get the relative mapping from atomic orbital relative index to the absolute shell position. This is usually used in scatter in the backward calculation.

Returns:

The mapping from atomic orbital relative index to the absolute shell position.

Return type:

Tensor

property atm_bas_env

property atombases

centre_on_r(r)

Set the centre of coordinate to r. This is usually used in rinv integral.

Parameters:

r (Tensor) – The centre of coordinate of shape (ndim,).

Yields:

Iterator – The context manager.

property fracz

property full_angmoms

property full_ao_to_atom

property full_ao_to_shell

property full_shell_to_aoloc

get_uncontracted_wrapper()

Create a LibcintWrapper object for the uncontracted basis set.

This is used for the backward calculation of the integrals.

Returns:

The uncontracted LibcintWrapper object and the mapping from uncontracted atomic orbital (relative index) to the relative index of the atomic orbital.

Return type:

tuple[LibcintWrapper, Tensor]

property hermitian

nao()

property natoms

property ngauss_at_shell

property params

property parent

property shell_idxs

property spherical