def H**O(self):
occ_energy_list = sp.get_orbitals(self.lines)[0]
homo_energy = occ_energy_list[-1]
homo_number = len(occ_energy_list)
h**o = cubman.generate_cube(homo_number,self.fchkpath, "H**O.cube",True)
print "H**O: "+str(homo_number) + " "+homo_energy
return h**o
def LUMO(self):
virt_energy_list = sp.get_orbitals(self.lines)[1]
occ_energy_list = sp.get_orbitals(self.lines)[0]
lumo_energy = virt_energy_list[0]
lumo_number = int(len(occ_energy_list)) + 1
lumo = cubman.generate_cube(lumo_number,self.fchkpath, "LUMO.cube",True)
print "LUMO: "+str(lumo_number) + " "+lumo_energy
return lumo
def allCubes(self):
all_orbs = sp.get_orbitals(self.lines)[2]
for orbNum in range(1,len(all_orbs)+1):
cubman.generate_cube(orbNum, self.fchkpath,"cube_"+str(orbNum)+".cub")
def orb_save(self,orb_list):
if not os.path.exists("orbitals"):
os.makedirs("orbitals")
os.chdir("orbitals")
for orb_num in orb_list:
cubman.generate_cube(orb_num ,"../"+self.fchkFile, ".cub",sq = False)
def orb_save(self,orb_list):
if not os.path.exists("orbitals"):
os.makedirs("orbitals")
os.chdir("orbitals")
for orb_num in orb_list:
cubman.generate_cube(orb_num ,self.fchkFile, orb_num+"_orb.cube",True)
