def all_orbtitals(self):
all_orbs = irclib.all_orbs(self.lines)
epsilon = []
Epsilon = {}
num_orbs = len(all_orbs[0][2])
Epsilon["Reaction Coordinate"] = self.rxCoord()
start = 1
for j in range(start, num_orbs):
for coord in range(0,len(all_orbs)):
epsilon.append(all_orbs[coord][2][j])
Epsilon[str(j)] = epsilon
epsilon = []
return Epsilon
def virt_orbtitals(self):
all_orbs = irclib.all_orbs(self.lines)
val_orbs = op.num_valence_orbs(self.atoms())
epsilon = []
Epsilon = {}
num_orbs = len(all_orbs[0][1])
Epsilon["Reaction Coordinate"] = self.rxCoord()
end = val_orbs
start = 1
for j in range(start,end):
for coord in range(0,len(all_orbs)):
epsilon.append(all_orbs[coord][1][j])
Epsilon[str(j)] = epsilon
epsilon = []
return Epsilon
