def stability(self, internal=getattr(__config__, 'scf_stability_internal', True), external=getattr(__config__, 'scf_stability_external', False), verbose=None): ''' Stability analysis for RHF/RKS method. See also pyscf.scf.stability.uhf_stability function. Args: mf : UHF or UKS object Kwargs: internal : bool Internal stability, within the UHF space. external : bool External stability. Including the UHF -> GHF and real -> complex stability analysis. Returns: New orbitals that are more close to the stable condition. The return value includes two set of orbitals. The first corresponds to the internal stablity and the second corresponds to the external stability. ''' from pyscf.scf.stability import uhf_stability return uhf_stability(self, internal, external, verbose)
def stability(self, internal=getattr(__config__, 'scf_stability_internal', True), external=getattr(__config__, 'scf_stability_external', False), verbose=None, return_status=False): ''' Stability analysis for UHF/UKS method. See also pyscf.scf.stability.uhf_stability function. Args: mf : UHF or UKS object Kwargs: internal : bool Internal stability, within the UHF space. external : bool External stability. Including the UHF -> GHF and real -> complex stability analysis. return_status: bool Whether to return `stable_i` and `stable_e` Returns: If return_status is False (default), the return value includes two set of orbitals, which are more close to the stable condition. The first corresponds to the internal stability and the second corresponds to the external stability. Else, another two boolean variables (indicating current status: stable or unstable) are returned. The first corresponds to the internal stability and the second corresponds to the external stability. ''' from pyscf.scf.stability import uhf_stability return uhf_stability(self, internal, external, verbose, return_status)
def stability(self, internal=True, external=False, verbose=None): from pyscf.scf.stability import uhf_stability return uhf_stability(self, internal, external, verbose)
def stability(self, **kwargs): return uhf_stability(self._pyscf, **kwargs)
def stability(self, **kwargs): if self.nelec % 2: return uhf_stability(self._pyscf, **kwargs) else: return rhf_stability(self._pyscf, **kwargs)