def get_exx_energy(b,nbf,nel,nocc,ETemp,Enuke,S,h,Ints,H0,Gij,**opts):
"""Computes the energy for the OEP/HF functional
Options:
return_flag 0 Just return the energy
1 Return energy, orbe, orbs
2 Return energy, orbe, orbs, F
"""
return_flag = opts.get('return_flag',0)
Hoep = get_Hoep(b,H0,Gij)
orbe,orbs = geigh(Hoep,S)
if ETemp:
efermi = get_efermi(nel,orbe,ETemp)
occs = get_fermi_occs(efermi,orbe,ETemp)
D = mkdens_occs(orbs,occs)
entropy = get_entropy(occs,ETemp)
else:
D = mkdens(orbs,0,nocc)
F = get_fock(D,Ints,h)
energy = trace2(h+F,D)+Enuke
if ETemp: energy += entropy
iref = nel/2
gap = 627.51*(orbe[iref]-orbe[iref-1])
logging.debug("EXX Energy, B, Gap: %10.5f %10.5f %10.5f"
% (energy,sqrt(dot(b,b)),gap))
#logging.debug("%s" % orbe)
if return_flag == 1:
return energy,orbe,orbs
elif return_flag == 2:
return energy,orbe,orbs,F
return energy
def get_exx_energy(b, nbf, nel, nocc, ETemp, Enuke, S, h, Ints, H0, Gij,
**opts):
"""Computes the energy for the OEP/HF functional
Options:
return_flag 0 Just return the energy
1 Return energy, orbe, orbs
2 Return energy, orbe, orbs, F
"""
return_flag = opts.get('return_flag', 0)
Hoep = get_Hoep(b, H0, Gij)
orbe, orbs = geigh(Hoep, S)
if ETemp:
efermi = get_efermi(nel, orbe, ETemp)
occs = get_fermi_occs(efermi, orbe, ETemp)
D = mkdens_occs(orbs, occs)
entropy = get_entropy(occs, ETemp)
else:
D = mkdens(orbs, 0, nocc)
F = get_fock(D, Ints, h)
energy = trace2(h + F, D) + Enuke
if ETemp: energy += entropy
iref = nel / 2
gap = 627.51 * (orbe[iref] - orbe[iref - 1])
logging.debug("EXX Energy, B, Gap: %10.5f %10.5f %10.5f" %
(energy, sqrt(dot(b, b)), gap))
#logging.debug("%s" % orbe)
if return_flag == 1:
return energy, orbe, orbs
elif return_flag == 2:
return energy, orbe, orbs, F
return energy
def get_energy(self,b):
self.iter += 1
self.Hoep = get_Hoep(b,self.H0,self.Gij)
self.orbe,self.orbs = geigh(self.Hoep,self.S)
if self.etemp:
self.D,self.entropy = mkdens_fermi(self.nel,self.orbe,self.orbs,
self.etemp)
else:
self.D = mkdens(self.orbs,0,self.nclosed)
self.entropy=0
self.F = get_fock(self.D,self.Ints,self.h)
self.energy = trace2(self.h+self.F,self.D)+self.Enuke + self.entropy
if self.iter == 1 or self.iter % 10 == 0:
logging.debug("%4d %10.5f %10.5f" % (self.iter,self.energy,dot(b,b)))
return self.energy
def get_energy(self, b):
self.iter += 1
self.Hoep = get_Hoep(b, self.H0, self.Gij)
self.orbe, self.orbs = geigh(self.Hoep, self.S)
if self.etemp:
self.D, self.entropy = mkdens_fermi(self.nel, self.orbe, self.orbs,
self.etemp)
else:
self.D = mkdens(self.orbs, 0, self.nclosed)
self.entropy = 0
self.F = get_fock(self.D, self.Ints, self.h)
self.energy = trace2(self.h + self.F,
self.D) + self.Enuke + self.entropy
if self.iter == 1 or self.iter % 10 == 0:
logging.debug("%4d %10.5f %10.5f" %
(self.iter, self.energy, dot(b, b)))
return self.energy
