def energy_elec(ks, dm=None, h1e=None, vhf=None):
tot_e, ecoul_exc = rks.energy_elec(ks, dm, h1e, vhf)
if (hasattr(ks, 'smear_sigma')):
tot_e += entropy_corr(ks.mo_occ, ks.smear_sigma)
return tot_e, ecoul_exc
def energy_elec(ks, dm=None, h1e=None, vhf=None):
if dm is None: dm = ks.make_rdm1()
if h1e is None: h1e = ks.get_hcore()
if vhf is None or getattr(vhf, 'ecoul', None) is None:
vhf = ks.get_veff(ks.mol, dm)
if not (isinstance(dm, numpy.ndarray) and dm.ndim == 2):
dm = dm[0] + dm[1]
return rks.energy_elec(ks, dm, h1e, vhf)
def energy_elec(ks, dm=None, h1e=None, vhf=None):
tot_e,e_hxc = rks.energy_elec(ks, dm=dm, h1e=h1e, vhf=vhf)
if(ks.smear_sigma > 1e-8 ):
#add entropy contribution
tot_e += entropy_corr(ks.mo_occ, ks.smear_sigma)
#add frozen density hcore energy
if(isinstance(ks.coredm, numpy.ndarray) and ks.coredm.ndim == 2):
h = hf.get_hcore(ks.mol)
if(ks.add_coredm_ext_energy == True):
h = h + ks.vext_1e
e1 = numpy.einsum('ij,ji', h, ks.coredm).real
tot_e += e1
return tot_e, e_hxc
def energy_elec(ks, dm=None, h1e=None, vhf=None):
r'''Electronic part of DKS energy.
Note this function has side effects which cause mf.scf_summary updated.
Args:
ks : an instance of DFT class
dm : 2D ndarray
one-partical density matrix
h1e : 2D ndarray
Core hamiltonian
Returns:
DKS electronic energy and the 2-electron contribution
'''
e1, e2 = rks.energy_elec(ks, dm, h1e, vhf)
if not ks.with_ssss and ks.ssss_approx == 'Visscher':
e2 += dhf._vischer_ssss_correction(ks, dm)
ks.scf_summary['e2'] = e2
return e1, e2
def energy_elec(ks, dm, h1e=None, vhf=None):
return rks.energy_elec(ks, dm, h1e, vhf)
def energy_elec(self, dm, h1e=None, vhf=None):
if h1e is None: h1e = self.get_hcore()
return rks.energy_elec(self, dm, h1e)
