def find_bonds(self,scalef=0.6):
from pyquante2.utils import upairs
from pyquante2.constants import bohr2ang
self.bonds = []
for i,j in upairs(range(len(self.atoms))):
ati,atj = self.atoms[i],self.atoms[j]
r = ati.distance(atj)*bohr2ang
r0 = ati.radius() + atj.radius()
if r < scalef*r0:
self.bonds.append((ati,atj))
return
def nuclear_repulsion(self):
return sum(ati.atno * atj.atno / ati.distance(atj)
for ati, atj in upairs(self))
def nuclear_repulsion(self):
return sum(ati.atno*atj.atno/ati.distance(atj) for ati,atj in upairs(self))
