Nuclear Gradients

adcc/ElectronicStates.py

@@ -169,6 +169,19 @@ def excitation_vector(self):
         """List of excitation vectors"""
         return self._excitation_vector
 
+    @property
+    def total_energy(self):
+        """Total energies (ground state + excitation) of all computed states"""
+        return np.array([self._total_energy(i) for i in range(self.size)])
+
+    def _total_energy(self, state_n: int) -> float:
+        """Computes the total energy for a single state"""
+        if self.method.level == MethodLevel.ZERO:
+            return (self._excitation_energy[state_n]
+                    + self.reference_state.energy_scf)
+        return (self._excitation_energy[state_n]
+                + self.ground_state.energy(self.method.level.to_int()))
+
     @property
     def state_diffdm(self) -> list[OneParticleDensity]:
         """List of difference density matrices of all computed states"""
@@ -305,7 +318,7 @@ def excitation_property_keys(self) -> list[str]:
         # NOTE: this currently assumes that all available properties are available
         # on the corresponding state_view class
         assert self._state_view_cls is not None
-        blacklist = ("parent_state")
+        blacklist = ("parent_state", "ground_state", "reference_state", "method")
         ret = []
         for key in dir(self._state_view_cls):
             # private fields or ao transformed densities or other fields

adcc/Excitation.py

@@ -54,6 +54,31 @@ def __init__(self, parent_state, index: int):
         super().__init__(parent_state, index)
         self._parent_state: ElectronicTransition
 
+    # -----------------------------------------------------------------------
+    # Forwarding properties for gradient code access
+    # These forward to the parent ElectronicStates container and are excluded
+    # from excitation_property_keys (see ElectronicStates blacklist).
+    # -----------------------------------------------------------------------
+
+    @property
+    def ground_state(self):
+        """The ground state (LazyMp) of the parent ElectronicStates"""
+        return self._parent_state.ground_state
+
+    @property
+    def reference_state(self):
+        """The HF reference state of the parent ElectronicStates"""
+        return self._parent_state.reference_state
+
+    @property
+    def method(self):
+        """The ADC method of the parent ElectronicStates"""
+        return self._parent_state.method
+
+    # -----------------------------------------------------------------------
+    # Transition properties (delegated to parent)
+    # -----------------------------------------------------------------------
+
     @property
     def transition_dm(self) -> OneParticleOperator:
         """The transition density matrix"""