Make sure uccsd compiles for quantum devices

python/cudaq/kernel/analysis.py

@@ -177,7 +177,7 @@ def visit_Call(self, node):
 
                     if name not in globalAstRegistry:
                         raise RuntimeError(
-                            f"{name} is not a valid kernel to call ({'.'.join(moduleNames)})."
+                            f"{name} is not a valid kernel to call ({'.'.join(moduleNames)}). Registry: {globalAstRegistry}"
                         )
 
                     self.depKernels[name] = globalAstRegistry[name]

python/cudaq/kernels/uccsd.py

@@ -350,29 +350,37 @@ def uccsd_odd_electrons(qubits: cudaq.qview, thetas: list[float],
     lenVirtA = len(virtual_alpha_indices)
     lenVirtB = len(virtual_beta_indices)
 
-    singles_a = [[0, 0] for k in range(lenOccA * lenVirtA)]
+    singles_a0 = [0 for k in range(lenOccA * lenVirtA)]
+    singles_a1 = [0 for k in range(lenOccA * lenVirtA)]
     counter = 0
     for p in occupied_alpha_indices:
         for q in virtual_alpha_indices:
-            singles_a[counter] = [p, q]
+            singles_a0[counter] = p
+            singles_a1[counter] = q
             counter = counter + 1
 
     counter = 0
-    singles_b = [[0, 0] for k in range(lenOccB * lenVirtB)]
+    singles_b0 = [0 for k in range(lenOccB * lenVirtB)]
+    singles_b1 = [0 for k in range(lenOccB * lenVirtB)]
     for p in occupied_beta_indices:
         for q in virtual_beta_indices:
-            singles_b[counter] = [p, q]
+            singles_b0[counter] = p
+            singles_b1[counter] = q
             counter = counter + 1
 
     counter = 0
-    doubles_m = [
-        [0, 0, 0, 0] for k in range(lenOccB * lenVirtB * lenOccA * lenVirtA)
-    ]
+    doubles_m0 = [0 for k in range(lenOccB * lenVirtB * lenOccA * lenVirtA)]
+    doubles_m1 = [0 for k in range(lenOccB * lenVirtB * lenOccA * lenVirtA)]
+    doubles_m2 = [0 for k in range(lenOccB * lenVirtB * lenOccA * lenVirtA)]
+    doubles_m3 = [0 for k in range(lenOccB * lenVirtB * lenOccA * lenVirtA)]
     for p in occupied_alpha_indices:
         for q in occupied_beta_indices:
             for r in virtual_beta_indices:
                 for s in virtual_alpha_indices:
-                    doubles_m[counter] = [p, q, r, s]
+                    doubles_m0[counter] = p
+                    doubles_m1[counter] = q
+                    doubles_m2[counter] = r
+                    doubles_m3[counter] = s
                     counter = counter + 1
 
     counter = 0
@@ -384,13 +392,18 @@ def uccsd_odd_electrons(qubits: cudaq.qview, thetas: list[float],
                     nEle = nEle + 1
 
     counter = 0
-    doubles_a = [[0, 0, 0, 0] for k in range(nEle)]
+    doubles_a0 = [0 for k in range(nEle)]
+    doubles_a1 = [0 for k in range(nEle)]
+    doubles_a2 = [0 for k in range(nEle)]
+    doubles_a3 = [0 for k in range(nEle)]
     for p in range(lenOccA - 1):
         for q in range(p + 1, lenOccA):
             for r in range(lenVirtA - 1):
                 for s in range(r + 1, lenVirtA):
-                    doubles_a[counter] = [occupied_alpha_indices[p],occupied_alpha_indices[q],\
-                                     virtual_alpha_indices[r],virtual_alpha_indices[s]]
+                    doubles_a0[counter] = occupied_alpha_indices[p]
+                    doubles_a1[counter] = occupied_alpha_indices[q]
+                    doubles_a2[counter] = virtual_alpha_indices[r]
+                    doubles_a3[counter] = virtual_alpha_indices[s]
                     counter = counter + 1
 
     counter = 0
@@ -400,47 +413,53 @@ def uccsd_odd_electrons(qubits: cudaq.qview, thetas: list[float],
             for r in range(lenVirtB - 1):
                 for s in range(r + 1, lenVirtB):
                     nEle = nEle + 1
-    doubles_b = [[0, 0, 0, 0] for k in range(nEle)]
+
+    doubles_b0 = [0 for k in range(nEle)]
+    doubles_b1 = [0 for k in range(nEle)]
+    doubles_b2 = [0 for k in range(nEle)]
+    doubles_b3 = [0 for k in range(nEle)]
     for p in range(lenOccB - 1):
         for q in range(p + 1, lenOccB):
             for r in range(lenVirtB - 1):
                 for s in range(r + 1, lenVirtB):
-                    doubles_b[counter] = [occupied_beta_indices[p],occupied_beta_indices[q],\
-                                     virtual_beta_indices[r],virtual_beta_indices[s]]
+                    doubles_b0[counter] = occupied_beta_indices[p]
+                    doubles_b1[counter] = occupied_beta_indices[q]
+                    doubles_b2[counter] = virtual_beta_indices[r]
+                    doubles_b3[counter] = virtual_beta_indices[s]
                     counter = counter + 1
 
-    n_alpha_singles = len(singles_a)
-    n_beta_singles = len(singles_b)
-    n_mixed_doubles = len(doubles_m)
-    n_alpha_doubles = len(doubles_a)
-    n_beta_doubles = len(doubles_b)
+    n_alpha_singles = len(singles_a0)
+    n_beta_singles = len(singles_b0)
+    n_mixed_doubles = len(doubles_m0)
+    n_alpha_doubles = len(doubles_a0)
+    n_beta_doubles = len(doubles_b0)
 
     thetaCounter = 0
     for i in range(n_alpha_singles):
-        single_excitation(qubits, singles_a[i][0], singles_a[i][1],
+        single_excitation(qubits, singles_a0[i], singles_a1[i],
                           thetas[thetaCounter])
         thetaCounter += 1
 
     for i in range(n_beta_singles):
-        single_excitation(qubits, singles_b[i][0], singles_b[i][1],
+        single_excitation(qubits, singles_b0[i], singles_b1[i],
                           thetas[thetaCounter])
         thetaCounter += 1
 
     for i in range(n_mixed_doubles):
-        double_excitation_opt(qubits, doubles_m[i][0], doubles_m[i][1],
-                              doubles_m[i][2], doubles_m[i][3],
+        double_excitation_opt(qubits, doubles_m0[i], doubles_m1[i],
+                              doubles_m2[i], doubles_m3[i],
                               thetas[thetaCounter])
         thetaCounter += 1
 
     for i in range(n_alpha_doubles):
-        double_excitation_opt(qubits, doubles_a[i][0], doubles_a[i][1],
-                              doubles_a[i][2], doubles_a[i][3],
+        double_excitation_opt(qubits, doubles_a0[i], doubles_a1[i],
+                              doubles_a2[i], doubles_a3[i],
                               thetas[thetaCounter])
         thetaCounter += 1
 
     for i in range(n_beta_doubles):
-        double_excitation_opt(qubits, doubles_b[i][0], doubles_b[i][1],
-                              doubles_b[i][2], doubles_b[i][3],
+        double_excitation_opt(qubits, doubles_b0[i], doubles_b1[i],
+                              doubles_b2[i], doubles_b3[i],
                               thetas[thetaCounter])
         thetaCounter += 1
 
@@ -463,29 +482,37 @@ def uccsd_even_electrons(qubits: cudaq.qview, thetas: list[float],
     lenVirtA = len(virtual_alpha_indices)
     lenVirtB = len(virtual_beta_indices)
 
-    singles_a = [[0, 0] for k in range(lenOccA * lenVirtA)]
+    singles_a0 = [0 for k in range(lenOccA * lenVirtA)]
+    singles_a1 = [0 for k in range(lenOccA * lenVirtA)]
     counter = 0
     for p in occupied_alpha_indices:
         for q in virtual_alpha_indices:
-            singles_a[counter] = [p, q]
+            singles_a0[counter] = p
+            singles_a1[counter] = q
             counter = counter + 1
 
     counter = 0
-    singles_b = [[0, 0] for k in range(lenOccB * lenVirtB)]
+    singles_b0 = [0 for k in range(lenOccB * lenVirtB)]
+    singles_b1 = [0 for k in range(lenOccB * lenVirtB)]
     for p in occupied_beta_indices:
         for q in virtual_beta_indices:
-            singles_b[counter] = [p, q]
+            singles_b0[counter] = p
+            singles_b1[counter] = q
             counter = counter + 1
 
     counter = 0
-    doubles_m = [
-        [0, 0, 0, 0] for k in range(lenOccB * lenVirtB * lenOccA * lenVirtA)
-    ]
+    doubles_m0 = [0 for k in range(lenOccB * lenVirtB * lenOccA * lenVirtA)]
+    doubles_m1 = [0 for k in range(lenOccB * lenVirtB * lenOccA * lenVirtA)]
+    doubles_m2 = [0 for k in range(lenOccB * lenVirtB * lenOccA * lenVirtA)]
+    doubles_m3 = [0 for k in range(lenOccB * lenVirtB * lenOccA * lenVirtA)]
     for p in occupied_alpha_indices:
         for q in occupied_beta_indices:
             for r in virtual_beta_indices:
                 for s in virtual_alpha_indices:
-                    doubles_m[counter] = [p, q, r, s]
+                    doubles_m0[counter] = p
+                    doubles_m1[counter] = q
+                    doubles_m2[counter] = r
+                    doubles_m3[counter] = s
                     counter = counter + 1
 
     counter = 0
@@ -497,13 +524,18 @@ def uccsd_even_electrons(qubits: cudaq.qview, thetas: list[float],
                     nEle = nEle + 1
 
     counter = 0
-    doubles_a = [[0, 0, 0, 0] for k in range(nEle)]
+    doubles_a0 = [0 for k in range(nEle)]
+    doubles_a1 = [0 for k in range(nEle)]
+    doubles_a2 = [0 for k in range(nEle)]
+    doubles_a3 = [0 for k in range(nEle)]
     for p in range(lenOccA - 1):
         for q in range(p + 1, lenOccA):
             for r in range(lenVirtA - 1):
                 for s in range(r + 1, lenVirtA):
-                    doubles_a[counter] = [occupied_alpha_indices[p],occupied_alpha_indices[q],\
-                                     virtual_alpha_indices[r],virtual_alpha_indices[s]]
+                    doubles_a0[counter] = occupied_alpha_indices[p]
+                    doubles_a1[counter] = occupied_alpha_indices[q]
+                    doubles_a2[counter] = virtual_alpha_indices[r]
+                    doubles_a3[counter] = virtual_alpha_indices[s]
                     counter = counter + 1
 
     counter = 0
@@ -513,47 +545,53 @@ def uccsd_even_electrons(qubits: cudaq.qview, thetas: list[float],
             for r in range(lenVirtB - 1):
                 for s in range(r + 1, lenVirtB):
                     nEle = nEle + 1
-    doubles_b = [[0, 0, 0, 0] for k in range(nEle)]
+
+    doubles_b0 = [0 for k in range(nEle)]
+    doubles_b1 = [0 for k in range(nEle)]
+    doubles_b2 = [0 for k in range(nEle)]
+    doubles_b3 = [0 for k in range(nEle)]
     for p in range(lenOccB - 1):
         for q in range(p + 1, lenOccB):
             for r in range(lenVirtB - 1):
                 for s in range(r + 1, lenVirtB):
-                    doubles_b[counter] = [occupied_beta_indices[p],occupied_beta_indices[q],\
-                                     virtual_beta_indices[r],virtual_beta_indices[s]]
+                    doubles_b0[counter] = occupied_beta_indices[p]
+                    doubles_b1[counter] = occupied_beta_indices[q]
+                    doubles_b2[counter] = virtual_beta_indices[r]
+                    doubles_b3[counter] = virtual_beta_indices[s]
                     counter = counter + 1
 
-    n_alpha_singles = len(singles_a)
-    n_beta_singles = len(singles_b)
-    n_mixed_doubles = len(doubles_m)
-    n_alpha_doubles = len(doubles_a)
-    n_beta_doubles = len(doubles_b)
+    n_alpha_singles = len(singles_a0)
+    n_beta_singles = len(singles_b0)
+    n_mixed_doubles = len(doubles_m0)
+    n_alpha_doubles = len(doubles_a0)
+    n_beta_doubles = len(doubles_b0)
 
     thetaCounter = 0
     for i in range(n_alpha_singles):
-        single_excitation(qubits, singles_a[i][0], singles_a[i][1],
+        single_excitation(qubits, singles_a0[i], singles_a1[i],
                           thetas[thetaCounter])
         thetaCounter += 1
 
     for i in range(n_beta_singles):
-        single_excitation(qubits, singles_b[i][0], singles_b[i][1],
+        single_excitation(qubits, singles_b0[i], singles_b1[i],
                           thetas[thetaCounter])
         thetaCounter += 1
 
     for i in range(n_mixed_doubles):
-        double_excitation_opt(qubits, doubles_m[i][0], doubles_m[i][1],
-                              doubles_m[i][2], doubles_m[i][3],
+        double_excitation_opt(qubits, doubles_m0[i], doubles_m1[i],
+                              doubles_m2[i], doubles_m3[i],
                               thetas[thetaCounter])
         thetaCounter += 1
 
     for i in range(n_alpha_doubles):
-        double_excitation_opt(qubits, doubles_a[i][0], doubles_a[i][1],
-                              doubles_a[i][2], doubles_a[i][3],
+        double_excitation_opt(qubits, doubles_a0[i], doubles_a1[i],
+                              doubles_a2[i], doubles_a3[i],
                               thetas[thetaCounter])
         thetaCounter += 1
 
     for i in range(n_beta_doubles):
-        double_excitation_opt(qubits, doubles_b[i][0], doubles_b[i][1],
-                              doubles_b[i][2], doubles_b[i][3],
+        double_excitation_opt(qubits, doubles_b0[i], doubles_b1[i],
+                              doubles_b2[i], doubles_b3[i],
                               thetas[thetaCounter])
         thetaCounter += 1
 

python/runtime/cudaq/platform/py_alt_launch_kernel.cpp

@@ -106,6 +106,14 @@ jitAndCreateArgs(const std::string &name, MlirModule module,
     pm.addPass(createSymbolDCEPass());
     cudaq::opt::addPipelineConvertToQIR(pm);
 
+    auto enablePrintMLIREachPass =
+        getEnvBool("CUDAQ_MLIR_PRINT_EACH_PASS", false);
+
+    if (enablePrintMLIREachPass) {
+      cloned.getContext()->disableMultithreading();
+      pm.enableIRPrinting();
+    }
+
     DefaultTimingManager tm;
     tm.setEnabled(cudaq::isTimingTagEnabled(cudaq::TIMING_JIT_PASSES));
     auto timingScope = tm.getRootScope(); // starts the timer

python/tests/backends/test_Ionq_LocalEmulation_kernel.py

@@ -0,0 +1,62 @@
+# ============================================================================ #
+# Copyright (c) 2022 - 2025 NVIDIA Corporation & Affiliates.                   #
+# All rights reserved.                                                         #
+#                                                                              #
+# This source code and the accompanying materials are made available under     #
+# the terms of the Apache License 2.0 which accompanies this distribution.     #
+# ============================================================================ #
+
+import cudaq
+import cudaq.kernels
+import pytest
+import os
+from typing import List
+
+
+@pytest.fixture(scope="function", autouse=True)
+def configureTarget():
+    # Set the targeted QPU
+    cudaq.set_target('ionq', emulate='true')
+
+    yield "Running the tests."
+
+    cudaq.reset_target()
+
+
+def test_Ionq_cudaq_uccsd():
+
+    num_electrons = 2
+    num_qubits = 8
+
+    thetas = [
+        -0.00037043841404585794, 0.0003811110195084151, 0.2286823796532558,
+        -0.00037043841404585794, 0.0003811110195084151, 0.2286823796532558,
+        -0.00037043841404585794, 0.0003811110195084151, 0.2286823796532558,
+        -0.00037043841404585794, 0.0003811110195084151, 0.2286823796532558,
+        -0.00037043841404585794, 0.0003811110195084151, 0.2286823796532558,
+        -0.00037043841404585794, 0.0003811110195084151, 0.2286823796532558,
+        -0.00037043841404585794, 0.0003811110195084151, 0.2286823796532558,
+        -0.00037043841404585794, 0.0003811110195084151, 0.2286823796532558
+    ]
+
+    @cudaq.kernel
+    def kernel():
+        qubits = cudaq.qvector(num_qubits)
+        for i in range(num_electrons):
+            x(qubits[i])
+        cudaq.kernels.uccsd(qubits, thetas, num_electrons, num_qubits)
+
+    counts = cudaq.sample(kernel, shots_count=1000)
+    assert len(counts) == 6
+    assert '00000011' in counts
+    assert '00000110' in counts
+    assert '00010010' in counts
+    assert '01000010' in counts
+    assert '10000001' in counts
+    assert '11000000' in counts
+
+
+# leave for gdb debugging
+if __name__ == "__main__":
+    loc = os.path.abspath(__file__)
+    pytest.main([loc, "-s"])