add py.test for csf eval; fix sany csf eval

block-hczhai · Jul 12, 2024 · 0708415 · 0708415
1 parent cf99d8e
commit 0708415
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Showing 2 changed files with 14 additions and 2 deletions.
diff --git a/pyblock2/unit_test/dmrg.py b/pyblock2/unit_test/dmrg.py
@@ -93,6 +93,11 @@ def test_rhf(self, tmp_path, system_def, symm_type):
         )
         if name == "N2":
             assert abs(energy - -107.654122447523) < 1e-6
+
+            dets, vals = driver.get_csf_coefficients(ket, cutoff=0.1)
+            dets, vals = dets[np.argsort(-np.abs(vals))], vals[np.argsort(-np.abs(vals))]
+            assert abs(abs(vals[0]) - 0.9575065) < 1E-4
+            assert list(dets[0]) == [3] * 7 + [0] * 3
         elif name == "C2":
             assert abs(energy - -75.552895292451) < 1e-6
 
@@ -179,6 +184,11 @@ def test_uhf(self, tmp_path, system_def, symm_type):
         )
         if name == "N2":
             assert abs(energy - -107.654122447523) < 1e-6
+
+            dets, vals = driver.get_csf_coefficients(ket, cutoff=0.1)
+            dets, vals = dets[np.argsort(-np.abs(vals))], vals[np.argsort(-np.abs(vals))]
+            assert abs(abs(vals[0]) - 0.9575065) < 1E-4
+            assert list(dets[0]) == [3] * 7 + [0] * 3
         elif name == "C2":
             assert abs(energy - -75.552895292345) < 1e-6
 

diff --git a/src/dmrg/determinant.hpp b/src/dmrg/determinant.hpp
@@ -1405,7 +1405,8 @@ struct DeterminantTRIE<S, FL, typename S::is_sany_t>
                 for (auto &m : mps->tensors[d]->data[jd]) {
                     S bra = m.first.first, ket = m.first.second;
                     S jket = bra + mps->info->basis[d]->quanta[jd];
-                    assert(basis_iqs[d][j][1] < jket.count());
+                    if (basis_iqs[d][j][1] >= jket.count())
+                        continue;
                     if (jket[basis_iqs[d][j][1]] == ket && !qkets.count(ket))
                         qkets[ket] = m.second->shape[2];
                 }
@@ -1466,7 +1467,8 @@ struct DeterminantTRIE<S, FL, typename S::is_sany_t>
                 for (auto &m : mps->tensors[d]->data[jd]) {
                     S bra = m.first.first, ket = m.first.second;
                     S jket = bra + mps->info->basis[d]->quanta[jd];
-                    assert(basis_iqs[d][j][1] < jket.count());
+                    if (basis_iqs[d][j][1] >= jket.count())
+                        continue;
                     if (jket[basis_iqs[d][j][1]] != ket)
                         continue;
                     if (pmp->info->find_state(bra) == -1)