Fixed minor bug in Jacobi solver with DIIS

evangelistalab · May 10, 2024 · db0b55b · db0b55b
1 parent c569e90
commit db0b55b
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Showing 2 changed files with 7 additions and 7 deletions.
diff --git a/src/qforte/maths/optimizer.py b/src/qforte/maths/optimizer.py
@@ -64,6 +64,12 @@ def jacobi_solver(self):
 
         self._tamps = list(np.add(self._tamps, r_k))
 
+        t_diis.append(copy.deepcopy(self._tamps))
+        e_diis.append(np.subtract(copy.deepcopy(self._tamps), t_old))
+
+        if(k >= 1 and self._diis_max_dim >= 2):
+            self._tamps = diis(self._diis_max_dim, t_diis, e_diis)
+
         Ek = self.energy_feval(self._tamps)
         dE = Ek - Ek0
         Ek0 = Ek
@@ -79,12 +85,6 @@ def jacobi_solver(self):
                 self._Egs = Ek
                 break
 
-        t_diis.append(copy.deepcopy(self._tamps))
-        e_diis.append(np.subtract(copy.deepcopy(self._tamps), t_old))
-
-        if(k >= 1 and self._diis_max_dim >= 2):
-            self._tamps = diis(self._diis_max_dim, t_diis, e_diis)
-
     self._Egs = Ek
     if k == self._opt_maxiter:
         print("\nMaximum number of Jacobi iterations reached!")

diff --git a/tests/test_open_shells.py b/tests/test_open_shells.py
@@ -28,7 +28,7 @@ def test_H5_uccsd_pqe(self):
         alg = UCCNPQE(mol, compact_excitations = True)
         alg.run(pool_type='SD')
 
-        assert alg._Egs == approx(-2.4998604383361855, abs=1.0e-12)
+        assert alg._Egs == approx(-2.4998604454039635, abs=1.0e-12)
 
     def test_H5_fci(self):