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
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
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)