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