Python energy_elec Beispiele

Beispiel #1

Datei: rohf.py Projekt: berquist/pyscf

def energy_elec(mf, dm=None, h1e=None, vhf=None):
    if dm is None: dm = mf.make_rdm1()
    elif isinstance(dm, numpy.ndarray) and dm.ndim == 2:
        dm = numpy.array((dm*.5, dm*.5))
    ee, ecoul = uhf.energy_elec(mf, dm, h1e, vhf)
    logger.debug(mf, 'Ecoul = %.15g', ecoul)
    return ee, ecoul

Beispiel #2

def energy_elec(mf, dm=None, h1e=None, vhf=None):
    if dm is None: dm = mf.make_rdm1()
    elif isinstance(dm, numpy.ndarray) and dm.ndim == 2:
        dm = numpy.array((dm * .5, dm * .5))
    ee, ecoul = uhf.energy_elec(mf, dm, h1e, vhf)
    logger.debug(mf, 'Ecoul = %.15g', ecoul)
    return ee, ecoul

Beispiel #3

Datei: rohf.py Projekt: rtransformation/pyscf

def energy_elec(mf, dm=None, h1e=None, vhf=None):
    if dm is None: dm = mf.make_rdm1()
    elif isinstance(dm, numpy.ndarray) and dm.ndim == 2:
        dm = numpy.array((dm*.5, dm*.5))
    return uhf.energy_elec(mf, dm, h1e, vhf)

Beispiel #4

Datei: rohf.py Projekt: chrinide/pyscf

def energy_elec(mf, dm=None, h1e=None, vhf=None):
    if dm is None: dm = mf.make_rdm1()
    elif isinstance(dm, numpy.ndarray) and dm.ndim == 2:
        dm = numpy.array((dm*.5, dm*.5))
    return uhf.energy_elec(mf, dm, h1e, vhf)