Added function that checks not only the words but the coeffs of a ham…

…iltonian and added to the tests. This is much quicker test than converting to matrix and doing a dense diagonalization.

Signed-off-by: Scott Thornton <[email protected]>

libs/solvers/python/tests/test_jordan_wigner.py

@@ -12,6 +12,45 @@
 from pyscf import gto, scf, fci
 import numpy as np
 
+def extract_words(hamiltonian: cudaq.SpinOperator):
+    result = []
+    hamiltonian.for_each_term(lambda term: result.append(term.to_string(False)))
+    return result
+
+def extract_coefficients(hamiltonian: cudaq.SpinOperator):
+    result = []
+    hamiltonian.for_each_term(lambda term: result.append(term.get_coefficient()))
+    return result
+
+def extract_spin_op_to_dict(op: cudaq.SpinOperator) -> dict:
+    d = {}
+    coeffs = extract_coefficients(op)
+    words = extract_words(op)
+    for c,w in zip(coeffs, words):
+        d[w] = c
+    return d
+
+def jw_molecule_compare_hamiltonians_test(xyz):
+    # Compute energy using CUDA-Q/OpenFermion
+    of_hamiltonian, data = cudaq.chemistry.create_molecular_hamiltonian(
+        xyz, 'sto-3g', 1, 0)
+
+    # Compute energy using CUDA-QX
+    molecule = solvers.create_molecule(xyz, 'sto-3g', 0, 0, casci=True)
+    cqx_op = solvers.jordan_wigner(molecule.hpq,
+                                   molecule.hpqrs,
+                                   core_energy=molecule.energies['nuclear_energy'])
+
+    of_hamiltonian_dict = extract_spin_op_to_dict(of_hamiltonian) 
+    cqx_op_dict = extract_spin_op_to_dict(cqx_op) 
+
+    for k in of_hamiltonian_dict.keys():
+        assert(k in cqx_op_dict.keys())
+    for k in cqx_op_dict.keys():
+        assert(k in of_hamiltonian_dict.keys())
+
+    for k in of_hamiltonian_dict.keys():
+        np.isclose(of_hamiltonian_dict[k], cqx_op_dict[k], 1e-12)
 
 def jw_molecule_test(xyz):
     # Compute FCI energy
@@ -47,16 +86,21 @@ def jw_molecule_test(xyz):
 
 def test_ground_state():
     xyz = [('H', (0., 0., 0.)), ('H', (0., 0., .7474))]
+    jw_molecule_compare_hamiltonians_test(xyz)
     jw_molecule_test(xyz)
     xyz = [('H', (0., 0., 0.)), ('H', (0., 0., .7474)), ('H', (1., 0., 0.)),
            ('H', (1., 0., .7474))]
+    jw_molecule_compare_hamiltonians_test(xyz)
     jw_molecule_test(xyz)
     xyz = [('H', (0., 0., 0.)), ('H', (1.0, 0., 0.)),
            ('H', (0.322, 2.592, 0.1)), ('H', (1.2825, 2.292, 0.1))]
+    jw_molecule_compare_hamiltonians_test(xyz)
     jw_molecule_test(xyz)
     xyz = [('Li', (0., 0., 0.)), ('H', (0., 0., 1.1774))]
+    jw_molecule_compare_hamiltonians_test(xyz)
     jw_molecule_test(xyz)
-    # xyz = [('O', (0.000000, 0.000000, 0.000000)),
-    #        ('H', (0.757000, 0.586000, 0.000000)),
-    #        ('H', (-0.757000, 0.586000, 0.000000))]
+    xyz = [('O', (0.000000, 0.000000, 0.000000)),
+           ('H', (0.757000, 0.586000, 0.000000)),
+           ('H', (-0.757000, 0.586000, 0.000000))]
+    jw_molecule_compare_hamiltonians_test(xyz)
     # jw_molecule_test(xyz)