Additional tests for Hamiltonians and VQE

tests/hamiltonian_tests/test_fermionic_to_pauli.py

@@ -18,6 +18,8 @@
 
 from qrisp.operators.fermionic import a, c
 from qrisp.operators.pauli import X,Y,Z
+from qrisp.vqe.problems.electronic_structure import *
+from pyscf import gto
 
 def test_fermionic_to_pauli():
 
@@ -38,4 +40,21 @@ def test_fermionic_to_pauli():
                 + Y(0)*X(1)*X(2)*Y(3) + Y(0)*X(1)*Y(2)*X(3) \
                 - Y(0)*Y(1)*X(2)*X(3) + Y(0)*Y(1)*Y(2)*Y(3))
 
-    assert str(G1-K)=='0'
+    assert str(G1-K)=='0'
+
+
+def test_hamiltonian_H2():
+
+    K = -0.812170607248714 -0.0453026155037992*X(0)*X(1)*Y(2)*Y(3) +0.0453026155037992*X(0)*Y(1)*Y(2)*X(3) +0.0453026155037992*Y(0)*X(1)*X(2)*Y(3) -0.0453026155037992*Y(0)*Y(1)*X(2)*X(3) \
+        +0.171412826447769*Z(0) +0.168688981703612*Z(0)*Z(1) +0.120625234833904*Z(0)*Z(2) +0.165927850337703*Z(0)*Z(3) +0.171412826447769*Z(1) \
+        +0.165927850337703*Z(1)*Z(2) +0.120625234833904*Z(1)*Z(3) -0.223431536908133*Z(2) +0.174412876122615*Z(2)*Z(3) -0.223431536908133*Z(3)
+
+    mol = gto.M(
+        atom = '''H 0 0 0; H 0 0 0.74''',
+        basis = 'sto-3g')
+
+    H = create_electronic_hamiltonian(mol).to_pauli_hamiltonian()
+
+    G = K-H
+    G.apply_threshold(1e-4)
+    assert str(G)=='0'

tests/test_VQE_electronic_structure.py

@@ -16,22 +16,22 @@
 ********************************************************************************/
 """
 
-#from qrisp.vqe.problems.electronic_structure import *
+from qrisp.vqe.problems.electronic_structure import *
+from pyscf import gto
+from qrisp import QuantumVariable
+import numpy as np
 
 #
 # H2 molecule
 #
-"""
+
 def test_vqe_electronic_structure_H2():  
-    
-    from pyscf import gto
-    from qrisp import QuantumVariable
 
     mol = gto.M(
         atom = '''H 0 0 0; H 0 0 0.74''',
         basis = 'sto-3g')
 
-    H = create_electronic_hamiltonian(mol)
+    H = create_electronic_hamiltonian(mol).to_pauli_hamiltonian()
     assert np.abs(H.ground_state_energy()-(-1.85238817356958))
 
     vqe = electronic_structure_problem(mol)
@@ -40,27 +40,22 @@ def test_vqe_electronic_structure_H2():
     for i in range(5):
         res = vqe.run(QuantumVariable(4),
                 depth=1,
-                max_iter=50,
-                mes_kwargs={'method':'QWC'})
+                max_iter=50)
         results.append(res)
 
     assert np.abs(min(results)-(-1.85238817356958)) < 1e-1
-"""
 
 #
 # BeH2 molecule, active space
 #
 """
 def test_vqe_electronic_structure_BeH2():
 
-    from pyscf import gto
-    from qrisp import QuantumVariable
-
     mol = gto.M(
         atom = f'''Be 0 0 0; H 0 0 3.0; H 0 0 -3.0''',
         basis = 'sto-3g')
     
-    H = create_electronic_hamiltonian(mol,active_orb=6,active_elec=4)
+    H = create_electronic_hamiltonian(mol,active_orb=6,active_elec=4).to_pauli_hamiltonian()
     assert np.abs(H.ground_state_energy()-(-16.73195995959339))
 
     # runs for >1 minute
@@ -70,8 +65,7 @@ def test_vqe_electronic_structure_BeH2():
     for i in range(5):
         res = vqe.run(QuantumVariable(6),
                 depth=1,
-                max_iter=50,
-                mes_kwargs={'method':'QWC'})
+                max_iter=50)
         results.append(res)
     
     print(min(results))