Source code for tad_libcint.basis.datastructures

# This file is part of tad-libcint, modified from diffqc/dqc.
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# Copyright (C) 2024 Grimme Group
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# Modifications made by Grimme Group.
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# Licensed under the Apache License, Version 2.0 (the "License");
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#     http://www.apache.org/licenses/LICENSE-2.0
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"""
Basis: Datastructures
=====================

Data classes for basis construction.
"""

from __future__ import annotations

from dataclasses import dataclass

from tad_libcint.typing import Tensor

__all__ = ["AtomCGTOBasis", "CGTOBasis"]




@dataclass
class CGTOBasis:
    angmom: int
    alphas: Tensor  # (nbasis,)
    coeffs: Tensor  # (nbasis,)
    normalized: bool = True



    def wfnormalize_(self) -> CGTOBasis:
        # will always be normalized already in dxtb because we have to also
        # include the orthonormalization of the H2s against the H1s
        return self






@dataclass
class AtomCGTOBasis:
    atomz: int | float | Tensor
    bases: list[CGTOBasis]
    pos: Tensor  # (ndim,)