Update Dice how-to (#62)

Qiskit · Sep 25, 2024 · 12e4918 · 12e4918
1 parent 7791689
commit 12e4918
Showing 1 changed file with 11 additions and 17 deletions.
diff --git a/docs/how_tos/integrate_dice_solver.ipynb b/docs/how_tos/integrate_dice_solver.ipynb
@@ -25,11 +25,10 @@
     "\n",
     "import numpy as np\n",
     "from pyscf import ao2mo, tools\n",
-    "from qiskit_addon_dice_solver import solve_dice\n",
+    "from qiskit_addon_dice_solver import solve_fermion\n",
     "from qiskit_addon_sqd.configuration_recovery import recover_configurations\n",
     "from qiskit_addon_sqd.counts import counts_to_arrays, generate_counts_uniform\n",
     "from qiskit_addon_sqd.fermion import (\n",
-    "    bitstring_matrix_to_ci_strs,\n",
     "    flip_orbital_occupancies,\n",
     ")\n",
     "from qiskit_addon_sqd.subsampling import postselect_and_subsample\n",
@@ -56,13 +55,12 @@
     "# Convert counts into bitstring and probability arrays\n",
     "bitstring_matrix_full, probs_arr_full = counts_to_arrays(counts_dict)\n",
     "\n",
-    "# SQSD options\n",
+    "# SQD options\n",
     "iterations = 5\n",
     "\n",
     "# Eigenstate solver options\n",
     "n_batches = 5\n",
     "samples_per_batch = 300\n",
-    "max_davidson_cycles = 200\n",
     "\n",
     "# Self-consistent configuration recovery loop\n",
     "occupancies_bitwise = None  # orbital i corresponds to column i in bitstring matrix\n",
@@ -99,18 +97,14 @@
     "    # Run eigenstate solvers in a loop. This loop should be parallelized for larger problems.\n",
     "    int_e = np.zeros(n_batches)\n",
     "    int_occs = np.zeros((n_batches, 2 * num_orbitals))\n",
-    "    for j in range(n_batches):\n",
-    "        ci_strs = bitstring_matrix_to_ci_strs(batches[j], open_shell=open_shell)\n",
-    "        energy_sci, wf_mags, avg_occs = solve_dice(\n",
-    "            ci_strs,\n",
-    "            active_space_path,\n",
-    "            os.path.abspath(\".\"),\n",
-    "            spin_sq=spin_sq,\n",
-    "            max_davidson=max_davidson_cycles,\n",
-    "            clean_working_dir=True,\n",
+    "    for j, batch in enumerate(batches):\n",
+    "        energy_sci, wf_mags, avg_occs = solve_fermion(\n",
+    "            batch,\n",
+    "            hcore,\n",
+    "            eri,\n",
     "            mpirun_options=[\"-n\", \"8\"],\n",
     "        )\n",
-    "        int_e[j] = energy_sci\n",
+    "        int_e[j] = energy_sci + nuclear_repulsion_energy\n",
     "        int_occs[j, :num_orbitals] = avg_occs[0]\n",
     "        int_occs[j, num_orbitals:] = avg_occs[1]\n",
     "\n",
@@ -134,13 +128,13 @@
      "output_type": "stream",
      "text": [
       "Exact energy: -109.10288938\n",
-      "Estimated energy: -109.06093312312994\n"
+      "Estimated energy: -109.03013363477585\n"
      ]
     }
    ],
    "source": [
     "print(\"Exact energy: -109.10288938\")\n",
-    "print(f\"Estimated energy: {np.min(e_hist[-1]) + nuclear_repulsion_energy}\")"
+    "print(f\"Estimated energy: {np.min(e_hist[-1])}\")"
    ]
   }
  ],
@@ -160,7 +154,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.12.4"
+   "version": "3.10.12"
   }
  },
  "nbformat": 4,