def fukuiPlusFD(self,cat_fchk):
fukuiPlus = "fukuiPlusFd.cub"
cat_cube = self.TotDensity(cat_fchk)
neut_cube = self.TotDensity(self.fchkFile)
FD = cubman.substract_cube(cat_cube,neut_cube)
os.system("mv "+ FD + " "+ fukuiPlus)
return fukuiPlus
def fukuiMinusFD(self,an_fchk):
fukuiMinus = "fukuiMinusFd.cub"
an_cube = self.TotDensity(an_fchk)
neut_cube = self.TotDensity(self.fchkFile)
FD = cubman.substract_cube(neut_cube,an_cube)
os.system("mv "+ FD + " "+fukuiMinus)
return fukuiMinus
def fukuiPlusFD(self,cat_fchk):
print "Computing Fukui plus using Finite Differences"
fukuiPlus = "fukuiPlusFd.cub"
neut_cube = self.TotDensity(self.fchkFile)
cat_cube = self.TotDensity(cat_fchk)
FD = cubman.substract_cube(cat_cube,neut_cube)
os.system("mv "+ FD + " "+ fukuiPlus)
return fukuiPlus
def fukuiMinusFD(self,an_fchk):
print "Computing Fukui minus using Finite Differences"
fukuiMinus = "fukuiMinusFd.cub"
neut_cube = self.TotDensity(self.fchkFile)
an_cube = self.TotDensity(an_fchk)
FD = cubman.substract_cube(neut_cube,an_cube)
os.system("mv "+ FD + " "+fukuiMinus)
return fukuiMinus
def dualFMOA(self):
if not os.path.exists("dualFMOA"):
os.makedirs("dualFMOA")
os.chdir("dualFMOA")
print "about to compute dual descriptor using FMO aproximation"
dual = cubman.substract_cube(self.LUMO(), self.H**O())
os.system("mv "+dual+" dualFMOA.cub")
os.chdir("../")
def dualIAPval(self):
if not os.path.exists("dualIAPval"):
os.makedirs("dualIAPval")
os.chdir("dualIAPval")
os.system("cp ../"+self.fchkFile+" .")
print "about to compute dual descriptor using Intermediate aproximation "
dual = cubman.substract_cube(self.fukuiPlusMartinezVal(), self.fukuiMinusMartinezVal())
os.system("mv "+str(dual)+" dualIAPval.cub")
os.system("ls | grep -v 'dual' | grep -v 'fukui' | xargs rm")
os.chdir("../")
def dualFD(self,cat_fchk,an_fchk):
if not os.path.exists("duaFD"):
os.makedirs("dualFD")
os.chdir("dualFD")
os.system("cp ../*.fchk .")
print "About to compute dual descriptor using cation and anion densities "
dual = cubman.substract_cube(self.fukuiPlusFD(cat_fchk),self.fukuiMinusFD(an_fchk))
os.system("mv "+dual+" dualFD.cub")
os.system("rm *.fchk")
os.chdir("../")
def localHyperSoftnessFMOA(self):
occ_energy_list = sp.get_orbitals(self.lines)[0]
HOMO_enr = occ_energy_list[-1]
virt_energy_list = sp.get_orbitals(self.lines)[1]
LUMO_energy = virt_energy_list[0]
hard = float(HOMO_enr) - float(LUMO_energy)
print "HARDNESS: " + str(hard)
if not os.path.exists("lhsFMOA"):
os.makedirs("lhsFMOA")
os.chdir("lhsFMOA")
print "CALCULATING THE DUAL DESCRIPTOR"
dual = cubman.substract_cube(self.LUMO(), self.H**O())
os.system("mv "+dual+" dualFMOA.cub")
print "MULTIPlYING THE DUAL DESCRIPTOR"
HS = cubman.mult_cube("dualFMOA.cub", 1.0/(hard*hard))
os.system("mv "+HS+" lhsFMOA.cub")
os.chdir("../")