コード例 #1
0
ファイル: _generalized_hef.py プロジェクト: pele-python/pele
    def get_result(self):
        res = Result()
        res.energy = self.energy
        res.gradient = self.gradient
        res.coords = self.coords
        res.nsteps = self.iter_number
        res.rms = np.linalg.norm(res.gradient) / np.sqrt(len(res.gradient))
        res.nfev = self.transverse_potential.nfev

        res.eigenval = self.eigenval
        res.eigenvec = self.get_eigenvector()

        res.success = self.stop_criterion_satisfied()
        return res
コード例 #2
0
    def get_result(self):
        res = Result()
        res.energy = self.energy
        res.gradient = self.gradient
        res.coords = self.coords
        res.nsteps = self.iter_number
        res.rms = np.linalg.norm(res.gradient) / np.sqrt(len(res.gradient))
        res.nfev = self.transverse_potential.nfev

        res.eigenval = self.eigenval
        res.eigenvec = self.get_eigenvector()

        res.success = self.stop_criterion_satisfied()
        return res