Update TenCirChem/mcp_output/mcp_plugin/mcp_service.py

TenCirChem/mcp_output/mcp_plugin/mcp_service.py

@@ -78,7 +78,7 @@ def run_ucc(atom_list: list, basis: str, ansatz: str) -> dict:
     except Exception as e:
         return {"success": False, "error": str(e)}
 
-@mcp.tool(name="simulate_time_evolution", description="Simulate simple time evolution for a given molecule (exact evolution on small Hilbert space).")
+@mcp.tool(name="simulate_time_evolution", description="Scheme A: evolve from UCCSD ground state under the electronic Hamiltonian.")
 def simulate_time_evolution(atom_list: list, basis: str, time: float, steps: int) -> dict:
     """
     Simulate time evolution for a given molecule.
@@ -96,17 +96,17 @@ def simulate_time_evolution(atom_list: list, basis: str, time: float, steps: int
         # Create PySCF molecule object
         mol = M(atom=atom_list, basis=basis)
         mol.build()
-        # Build HF and Hamiltonian (sparse), then do simple exact evolution
+        # Build HF and Hamiltonian (sparse)
         from pyscf.scf import RHF
         hf = RHF(mol)
         hf.kernel()
         h_sparse = get_h_from_hf(hf, hcb=False, htype="sparse")
         h = h_sparse.toarray() if sp.issparse(h_sparse) else np.array(h_sparse)
-        dim = h.shape[0]
+        # Use UCCSD ground state as initial state
+        ucc = UCCSD(mol)
+        _ = ucc.kernel()
+        psi = np.array(ucc.statevector(), dtype=np.complex128)
         dt = float(time) / max(1, int(steps))
-        # initial state |0...0>
-        psi = np.zeros(dim, dtype=np.complex128)
-        psi[0] = 1.0
         times = [0.0]
         energies = [float(np.real(np.vdot(psi, h @ psi)))]
         # single-step propagator