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)
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)