Source code for tad_libcint.interface.symmetry.s1

# 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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"""
Symmetry: S1
============

S1 symmetry (no symmetry). In tight-binding, we do not require anything special here. Only S1 symmetry is of intereset.
"""

from __future__ import annotations

import numpy as np

from .base import BaseSymmetry

__all__ = ["S1Symmetry"]




class S1Symmetry(BaseSymmetry):
    """
    S1 Symmetry (no symmetry).
    """



    def get_reduced_shape(self, orig_shape: tuple[int, ...]) -> tuple[int, ...]:
        """
        Get the reduced shape from the original shape.
        """
        return orig_shape


    @property
    def code(self) -> str:
        """
        Short code for this symmetry.
        """
        return "s1"



    def reconstruct_array(
        self, arr: np.ndarray, _: tuple[int, ...]
    ) -> np.ndarray:
        """
        Reconstruct the full array from the reduced symmetrized array.
        """
        return arr