def flosic_energy_elec(mf, dm=None, h1e=None, vhf=None):
# Get the nuclei potential.
h1e = mf.get_hcore()
# This is the nuclei-electron interaction.
e_nuc = np.einsum('ij,ji', h1e, dm[0]) + np.einsum('ij,ji', h1e, dm[1])
try:
# Every other DFT cycle: electronic energy calculated as sum of the contributions.
e_correction = vhf.__dict__['ecoul'] + vhf.__dict__[
'exc'] + vhf.__dict__['esic']
e_sic = (e_correction, vhf.__dict__['ecoul'])
# This part looks odd, but it is correct.
e = (e_sic[0] + e_nuc, e_sic[1])
except:
# First SCF cycle: regular DFT energy.
e = energy_elec(mf, dm=dm, h1e=h1e, vhf=vhf)
return e
def energy_elec(self, dm, h1e=None, vhf=None):
from pyscf.dft import uks
if h1e is None: h1e = self.get_hcore()
return uks.energy_elec(self, dm, h1e)
def energy_elec(self, dm, h1e=None, vhf=None):
if h1e is None: h1e = ks.get_hcore()
return uks.energy_elec(self, dm, h1e)