示例#1
0
 def calc_orb_grid(self,orbnum,npts=50):
     bbox = utils.bbox(self.mol.atomcoords[-1])
     grid = utils.VolumetricGrid(*bbox,npoints=npts)
     orb = self.mol.mocoeffs[-1][:,orbnum]
     return utils.calc_orbvals(grid,orb,self.bfs)
示例#2
0
 def calc_orb_grid(self,orbnum,npts=50):
     grid = utils.VolumetricGrid( *self.mol.geo.bbox(),
                                   npoints=npts)
     orb = self.mol.orbs[:,orbnum]
     return utils.calc_orbvals(grid,orb,self.mol.bfs)