orbital_viewer.py 文件源码

def _calc_orb_grid(self, orbital):
        """ Calculate grid of values for this orbital

        Args:
            orbital (moldesign.Orbital): orbital to calcualte grid for

        Returns:
            VolumetricGrid: grid that amplitudes where computed on
            Vector[1/length**1.5]: list of orbital amplitudes at each point on grid
        """
        # NEWFEATURE: limit grid size based on the non-zero atomic centers. Useful for localized
        #    orbitals, which otherwise require high resolution
        grid = padded_grid(self.wfn.positions,
                           padding=3.0 * u.angstrom,
                           npoints=self.numpoints)
        with np.errstate(under='ignore'):
            values = orbital(grid.allpoints())
        return grid, values