def fukuiMinusMartinez(self):
print "Processing Chi minus.... \n\n"
occ_orb = sp.get_orbitals(self.lines)[0]
molecule = self.fchkFile.split("_")[0]
chiminus=[]
denocc=0.0
# Compute the denominator of chimins
for j in range(1,len(occ_orb)):
denocc=denocc+float(occ_orb[j])-float(occ_orb[0])
# Compute the division to get total chiminus
for i in range(0,len(occ_orb)):
chiminus_i = (float(occ_orb[i])-float(occ_orb[0]))/denocc
chiminus.append(chiminus_i)
# Calculo del cubo perteneciente al orbital i-esimo
if i==0:
print "Computing cube for orbital "+str(i)
cub_sum="F_minus_"+molecule+".cub"
input1="cubegen 0 MO="+str(i+1)+" "+self.fchkFile+" "+cub_sum+" 0 h"
commands.getstatusoutput(input1)
cubman.sq_cube(cub_sum)
cubman.mult_cube(cub_sum+"_sq",chiminus_i)
if i>0:
print "Computing cube for orbital "+str(i)
cub_out=molecule+"_"+str(i+1)+".cub"
input1="cubegen 0 MO="+str(i+1)+" "+self.fchkFile+" "+cub_out+" 0 h"
commands.getstatusoutput(input1)
cubman.sq_cube(cub_out)
cubman.mult_cube(cub_out+"_sq",chiminus_i)
cubman.sum_total(cub_sum+"_sq"+"_mult",cub_out+"_sq"+"_mult")
os.system("mv "+cub_sum+"_sq_mult"+" fukuiMinusIAP.cub")
os.system("rm *cub_sq")
cub_final = "fukuiMinusIAP.cub"
return cub_final
def fukuiPlusMartinez(self):
print "-----------------------------------------------------------------"
print "\nProcessing Chi plus.... \n\n"
occ_orb = sp.get_orbitals(self.lines)[0]
all_orb = sp.get_orbitals(self.lines)[2]
molecule = self.fchkFile.split("_")[0]
chiplus=[]
denvirt=0.0
# Compute the denominator of chiplus
start = int(len(occ_orb))
for j in range(start,len(all_orb)):
ek_ej = float(all_orb[-1])-float(all_orb[j])
denvirt= denvirt + ek_ej
# Compute the division to get total chiplus
for i in range(start,len(all_orb)):
chiplus_i=(float(all_orb[-1])-float(all_orb[i]))/denvirt
chiplus.append(chiplus_i)
if i==start:
cub_sum="F_plus_"+molecule+".cub"
input1="cubegen 0 MO="+str(i+1)+" "+self.fchkFile+" "+cub_sum+" 0 h"
commands.getstatusoutput(input1)
cubman.sq_cube(cub_sum)
cubman.mult_cube(cub_sum+"_sq",chiplus_i)
if i>start:
cub_out=molecule+"_"+str(i+1)+".cub"
input1="cubegen 0 MO="+str(i+1)+" "+self.fchkFile+" "+cub_out+" 0 h"
commands.getstatusoutput(input1)
cubman.sq_cube(cub_out)
cubman.mult_cube(cub_out+"_sq",chiplus_i)
cubman.sum_total(cub_sum+"_sq"+"_mult",cub_out+"_sq"+"_mult")
os.system("mv "+cub_sum+"_sq_mult"+" fukuiPlusIAP.cub")
cub_final = "fukuiPlusIAP.cub"
return cub_final