update tests

Signed-off-by: Melody Ren <[email protected]>
NVIDIA · Dec 5, 2024 · 75fa658 · 75fa658
1 parent fb78388
commit 75fa658
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Showing 3 changed files with 6 additions and 5 deletions.
diff --git a/libs/solvers/include/cudaq/solvers/operators/molecule/fermion_compiler.h b/libs/solvers/include/cudaq/solvers/operators/molecule/fermion_compiler.h
@@ -26,7 +26,7 @@ class fermion_compiler : public cudaqx::extension_point<fermion_compiler> {
   virtual cudaq::spin_op generate(const double constant,
                                   const cudaqx::tensor<> &hpq,
                                   const cudaqx::tensor<> &hpqrs,
-                                  const double tolerance) = 0;
+                                  const double tolerance = 1e-15) = 0;
   virtual ~fermion_compiler() {}
 };
 

diff --git a/libs/solvers/lib/operators/molecule/drivers/pyscf_driver.cpp b/libs/solvers/lib/operators/molecule/drivers/pyscf_driver.cpp
@@ -180,7 +180,7 @@ class RESTPySCFDriver : public MoleculePackageDriver {
 
     // Transform to a spin operator
     auto transform = fermion_compiler::get(options.fermion_to_spin);
-    auto spinHamiltonian = transform->generate(energy, hpq, hpqrs, 1e-15);
+    auto spinHamiltonian = transform->generate(energy, hpq, hpqrs);
 
     // Return the molecular hamiltonian
     return molecular_hamiltonian{spinHamiltonian, hpq,    hpqrs,

diff --git a/libs/solvers/python/tests/test_molecule.py b/libs/solvers/python/tests/test_molecule.py
@@ -53,8 +53,9 @@ def test_jordan_wigner():
                                        0,
                                        verbose=True,
                                        casci=True)
+
     op = solvers.jordan_wigner(molecule.hpq, molecule.hpqrs,
-                               molecule.energies['nuclear_energy'])
+                               molecule.energies['nuclear_energy'], 1e-15)
     assert molecule.hamiltonian == op
     hpq = np.array(molecule.hpq)
     hpqrs = np.array(molecule.hpqrs)
@@ -116,9 +117,9 @@ def test_jordan_wigner_as():
     hpq = np.array(molecule.hpq)
     hpqrs = np.array(molecule.hpqrs)
     hpqJw = solvers.jordan_wigner(hpq, molecule.energies['core_energy'])
-    hpqrsJw = solvers.jordan_wigner(hpqrs)
+    hpqrsJw = solvers.jordan_wigner(hpqrs, tolerance=1e-15)
     op2 = hpqJw + hpqrsJw
-
+  
     spin_ham_matrix = molecule.hamiltonian.to_matrix()
     e, c = np.linalg.eig(spin_ham_matrix)
     print(np.min(e))