def all_symm_orbs_energ(lines):
occ_energ_symm = {}
virt_energ_symm = {}
blocks = get_blocks(lines)
for blockNum in range(0,len(blocks)):
# Get the dictcionary with the number of orbitals and respective symmetries
Occ_dict_num = sp.get_symm_orbs(blocks[blockNum])[0]
Virt_dict_num = sp.get_symm_orbs(blocks[blockNum])[1]
#Get the orbital energies:
occ_energ = sp.get_orbitals(blocks[blockNum])[0]
virt_energ = sp.get_orbitals(blocks[blockNum])[1]
all_orbs = sp.get_orbitals(blocks[blockNum])[2]
#In the first block initialize the symm_orbital dictcionary
if blockNum == 0:
for itemNum in range(1,len(occ_energ)+1):
symm = Occ_dict_num[itemNum]
occ_energ_symm[symm] = []
for itemNum in range(len(occ_energ)+1, len(all_orbs)+1):
symm = Virt_dict_num[itemNum]
virt_energ_symm[symm] = []
# Appending the orbital energies of that point in the IRC with the orbtial enengies
for itemNum in range(1,len(occ_energ)+1):
symm = str(Occ_dict_num[itemNum])
occ_energ_symm[symm].append(occ_energ[itemNum-1])
for itemNum in range(len(occ_energ)+1, len(all_orbs)+1):
#print itemNum
symm = str(Virt_dict_num[itemNum])
virt_energ_symm[symm].append(virt_energ[itemNum-len(occ_energ)-1])
all_energ_symm = dict(occ_energ_symm.items() + virt_energ_symm.items())
return(all_energ_symm, occ_energ_symm, virt_energ_symm)
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
