示例#1
0
 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 
示例#2
0
 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 
示例#3
0
文件: pyDensity.py 项目: stvogt/kudi
 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 
示例#4
0
文件: pyDensity.py 项目: stvogt/kudi
 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 
示例#5
0
文件: pyDensity.py 项目: stvogt/kudi
 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("../")
示例#6
0
文件: pyDensity.py 项目: stvogt/kudi
 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("../")
示例#7
0
文件: pyDensity.py 项目: stvogt/kudi
 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("../")
示例#8
0
文件: pyDensity.py 项目: stvogt/kudi
 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("../")