Source code for dxtb._src.integral.driver.libcint.dipole

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# SPDX-Identifier: Apache-2.0
# Copyright (C) 2024 Grimme Group
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# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
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#     http://www.apache.org/licenses/LICENSE-2.0
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"""
Implementation: Dipole
======================

Dipole integral implementation based on `libcint`.
"""

from __future__ import annotations

from dxtb._src.typing import Tensor

from ...types import DipoleIntegral
from .driver import IntDriverLibcint
from .multipole import MultipoleLibcint

__all__ = ["DipoleLibcint"]




class DipoleLibcint(DipoleIntegral, MultipoleLibcint):
    """
    Dipole integral from atomic orbitals.
    """



    def build(self, driver: IntDriverLibcint) -> Tensor:
        """
        Calculation of dipole integral using libcint.

        Parameters
        ----------
        driver : IntDriverLibcint
            The integral driver for the calculation.

        Returns
        -------
        Tensor
            Dipole integral.
        """
        return self.multipole(driver, "r0")




    def get_gradient(self, driver: IntDriverLibcint) -> Tensor:
        """
        Calculation of dipole gradient using libcint.

        Parameters
        ----------
        driver : IntDriverLibcint
            The integral driver for the calculation.

        Returns
        -------
        Tensor
            Dipole gradient.
        """
        raise NotImplementedError("Gradient calculation not implemented.")