Esempi in Python per TDA

Esempio n. 1

File: __init__.py Progetto: zwang123/pyscf

def KTDA(mf):
    from pyscf.pbc import scf
    if isinstance(mf, scf.uhf.UHF):
        if hasattr(mf, 'xc'):
            return uks.TDA(mf)
        else:
            return uhf.TDA(mf)
    else:
        if hasattr(mf, 'xc'):
            return rks.TDA(mf)
        else:
            return rhf.TDA(mf)

Esempio n. 2

def TDA(mf):
    import numpy
    if numpy.abs(getattr(mf, 'kpt', 0)).max() > 1e-9:
        raise NotImplementedError
    from pyscf.pbc import scf
    if isinstance(mf, scf.uhf.UHF):
        #mf = scf.addons.convert_to_uhf(mf)
        if getattr(mf, 'xc', None):
            return uks.TDA(mf)
        else:
            return uhf.TDA(mf)
    else:
        #mf = scf.addons.convert_to_rhf(mf)
        if getattr(mf, 'xc', None):
            return rks.TDA(mf)
        else:
            return rhf.TDA(mf)