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):
'''
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)
