Source code for openqemist.problem_decomposition.electron_localization.meta_lowdin_localization

#   Copyright 2019 1QBit
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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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"""Perform Meta-Löwdin localization.

The orbital localization of the canonical orbitals 
using Meta-Löwdin localization is done here.
`pyscf.lo` is used.

For details, refer to:
Q. Sun et al., JCTC 10, 3784-3790 (2014).

"""

from pyscf.lo import orth

def meta_lowdin_localization(mol, mf):
    """Localize the orbitals using Meta-Löwdin localization.

    Args:
        mol (pyscf.gto.Mole): The molecule to simulate.
        mf (pyscf.scf.RHF): The mean field of the molecule.

    Returns:
        numpy.array: The localized orbitals (float64).
    """
    return orth.orth_ao(mol, "meta_lowdin")