diff --git a/src/nest/__init__.py b/src/nest/__init__.py index cdba959..52cc229 100644 --- a/src/nest/__init__.py +++ b/src/nest/__init__.py @@ -16,8 +16,7 @@ """nest package.""" from nest import nttda, sftda -from nest import nac __version__ = "0.1.0" -__all__ = ["__version__", "nac", "nttda", "sftda"] +__all__ = ["__version__", "nttda", "sftda"] diff --git a/src/nest/nac/tduks_sf.py b/src/nest/nac/tduks_sf.py index dd1424c..eab82ce 100644 --- a/src/nest/nac/tduks_sf.py +++ b/src/nest/nac/tduks_sf.py @@ -657,8 +657,3 @@ def reset_phase(self): NAC = NonAdiabaticCouplings - -from nest.sftda import uhf_sf - -uhf_sf.TDA_SF.NAC = uhf_sf.TDDFT_SF.NAC = lib.class_as_method(NonAdiabaticCouplings) -uhf_sf.TDA_SF.nac_method = uhf_sf.TDDFT_SF.nac_method = uhf_sf.TDA_SF.NAC diff --git a/src/nest/sftda/uhf_sf.py b/src/nest/sftda/uhf_sf.py index 862bc9f..07f4d5c 100644 --- a/src/nest/sftda/uhf_sf.py +++ b/src/nest/sftda/uhf_sf.py @@ -711,6 +711,11 @@ def Gradients(self): from nest.grad import tduks_sf return tduks_sf.Gradients(self) + def NAC(self): + from nest.nac import tduks_sf + return tduks_sf.NAC(self) + nac_method = NAC + analyze = analyze transition_dipole = transition_dipole oscillator_strength = oscillator_strength