def chemPotSymm(self):
pass
orbs = irclib.all_symm_orbs_energ(self.lines)[0]
occ_orbs = irclib.all_symm_orbs_energ(self.lines)[1]
virt_orbs = irclib.all_symm_orbs_energ(self.lines)[2]
chiplus=[]
chiminus=[]
denvirt=0.0
denocc=0.0
mu_virt = 0.0
mu_virt_list = []
start = len(occ_orbs)
# Computation of Chi plus
for j in range(start,len(random.choice(orbs.values()))):
chiplus=[]
denvirt=0.0
for key in virt_orbs.iterkeys():
ek_ej = float(virt_orbs["41A'"][j])-float(orbs[key][j])
denvirt= denvirt + ek_ej
# Compute the division to get total chiplus
for key in sorted(virt_orbs.iterkeys()):
chiplus_j=(float(orbs["41A'"][j])-float(orbs[key][j]))/denvirt
chiplus.append(chiplus_j)
mu_virt = mu_virt + chiplus_j*float(orbs[key][j])
print key + ": "+str(mu_virt) + " = "+ orbs[key][j] + "*"+str(chiplus_j)
mu_virt_list.append(mu_virt)
print mu_virt_list
sys.exit(1)
#Compute Chi minus:
for i in range(0,len(random.choice(occ_orbs.values()))):
denocc=0.0
chiminus=[]
for key in occ_orbs.iterkeys():
denocc=denocc+float(occ_orbs[key][j])-float(occ_orbs[key][0])
print denocc
# Compute the division to get total chiminus
for i in range(0,len(random.choice(occ_orbs.values()))):
for key in occ_orbs.iterkeys():
chiminus_i = (float(occ_orbs[key][i])-float(occ_orbs[key][0]))/denocc
chiminus.append(chiminus_i)
print chiminus
break
def chemPotGeneral(self,orbOcc,orbVirt):
chemPotGen = []
orbs = irclib.all_symm_orbs_energ(self.lines)[0]
orbOcc_enrg = orbs[orbOcc]
orbVirt_energ= orbs[orbVirt]
for i in range(0,len(orbOcc_enrg)):
mu = -0.5*(float(orbOcc_enrg[i]) + float(orbVirt_energ[i]))*627.5095
chemPotGen.append(mu)
return {"Reaction Coordinate": self.rxCoord(), "Chemical Potential":chemPotGen}
def symm_orbitals(self):
symm_orbs_all = irclib.all_symm_orbs_energ(self.lines)[0]
symm_orbs_occ = sp.get_symm_orbs(self.lines)[0]
symm_orbs_virt = sp.get_symm_orbs(self.lines)[1]
print "\nSymmetries of occupied orbitals:"
for key in sorted(symm_orbs_occ.iterkeys()):
print str(key) +": "+ symm_orbs_occ[key]
count = 0
print "\nSymmetries of occupied orbitals:"
for key in sorted(symm_orbs_virt.iterkeys()):
print str(key) +": "+ symm_orbs_virt[key]
count = count +1
if count == 5:
break
print "###########################################"
symm_orbs_all["Reaction Coordinate"] = self.rxCoord()
return symm_orbs_all