Add scalar energy in npz

evangelistalab · Nov 1, 2024 · 41c8034 · 41c8034
1 parent d4db0ac
commit 41c8034
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Showing 4 changed files with 8 additions and 8 deletions.
diff --git a/forte/api/forte_python_module.cc b/forte/api/forte_python_module.cc
@@ -276,8 +276,8 @@ PYBIND11_MODULE(_forte, m) {
         .def("compute_Heff_actv", &SADSRG::compute_Heff_actv,
              "Return the DSRG dressed ActiveSpaceIntegrals")
         .def("compute_Heff_full", [](SADSRG& self) {
-            const auto [Hbar1, Hbar2] = self.compute_Heff_full();
-            return py::make_tuple(blockedtensor_to_np(Hbar1), blockedtensor_to_np(Hbar2));
+            const auto [Edsrg, Hbar1, Hbar2] = self.compute_Heff_full();
+            return py::make_tuple(Edsrg, blockedtensor_to_np(Hbar1), blockedtensor_to_np(Hbar2));
         })
         .def("compute_Heff_full", &SADSRG::compute_Heff_full,
              "Return the full DSRG dressed ActiveSpaceIntegrals")

diff --git a/forte/mrdsrg-spin-adapted/sadsrg.cc b/forte/mrdsrg-spin-adapted/sadsrg.cc
@@ -474,15 +474,15 @@ std::shared_ptr<ActiveSpaceIntegrals> SADSRG::compute_Heff_actv() {
     return fci_ints;
 }
 
-std::tuple<BlockedTensor,BlockedTensor> SADSRG::compute_Heff_full() {
+std::tuple<double, BlockedTensor,BlockedTensor> SADSRG::compute_Heff_full() {
     // de-normal-order DSRG transformed Hamiltonian
     double Edsrg = Eref_ + Hbar0_;
     if (foptions_->get_bool("FORM_HBAR3")) {
         throw psi::PSIEXCEPTION("FORM_HBAR3 is not implemented for full Hamiltonian.");
     } else {
         deGNO_ints_full("Hamiltonian", Edsrg, Hbar1_, Hbar2_);
     }
-    return std::make_tuple(Hbar1_, Hbar2_);
+    return std::make_tuple(Edsrg, Hbar1_, Hbar2_);
 
 /*
     auto Hbar1g = BTF_->build(tensor_type_, "Hbar1g", spin_cases({"gg"}));

diff --git a/forte/mrdsrg-spin-adapted/sadsrg.h b/forte/mrdsrg-spin-adapted/sadsrg.h
@@ -64,7 +64,7 @@ class SADSRG : public DynamicCorrelationSolver {
     std::shared_ptr<ActiveSpaceIntegrals> compute_Heff_actv() override;
 
     /// Compute the full DSRG transformed Hamiltonian
-    std::tuple<BlockedTensor,BlockedTensor> compute_Heff_full();
+    std::tuple<double,BlockedTensor,BlockedTensor> compute_Heff_full();
 
     /// Compute DSRG transformed multipole integrals
     std::shared_ptr<ActiveMultipoleIntegrals> compute_mp_eff_actv() override;

diff --git a/forte/proc/dsrg.py b/forte/proc/dsrg.py
@@ -245,9 +245,9 @@ def compute_energy(self):
 
         if self.options.get_bool("FORM_DEGNO_FULL_HBAR") and self.solver_type in ["SA-MRDSRG", "SA_MRDSRG"]:
             psi4.core.print_out(f"\n\n    Computing full dressed integrals for SA-MR-LDSRG(2)")
-            Hbar1_full, Hbar2_full = self.dsrg_solver.compute_Heff_full()
-            np.savez("Hbar1_full.npz", **Hbar1_full)
-            np.savez("Hbar2_full.npz", **Hbar2_full)
+            E_dsrg, Hbar1_full, Hbar2_full = self.dsrg_solver.compute_Heff_full()
+            np.savez("Hbar_full.npz", scalar=E_dsrg, **Hbar1_full, **Hbar2_full)
+
 
         # Reference relaxation procedure
         for n in range(self.relax_maxiter):