From e8b031784bc624d71ac9164c144c986acb501409 Mon Sep 17 00:00:00 2001
From: Wong Zi Cheng <70616433+chmwzc@users.noreply.github.com>
Date: Thu, 23 May 2024 08:22:42 +0000
Subject: [PATCH] Update benchmarking scripts

---
 benchmarks/benchmarks/scripts.py | 11 ++++---
 benchmarks/run-benchmark.sh      | 55 +++++++++++++++++++++++++-------
 2 files changed, 50 insertions(+), 16 deletions(-)

diff --git a/benchmarks/benchmarks/scripts.py b/benchmarks/benchmarks/scripts.py
index 06bb436..bbe78a0 100644
--- a/benchmarks/benchmarks/scripts.py
+++ b/benchmarks/benchmarks/scripts.py
@@ -68,16 +68,17 @@ def circuit_benchmark(
     # Construct UCC circuit ansatz using some hydrogen chain
     # 1. Get molecule first
     start_time = time.time()
-    # mol = build_molecule(n_hydrogens)
     # assert n_hydrogens % 2 == 0, f"{n_hydrogens} must be even"
     hh_bond_length = 0.75  # angstroms
     geom = [("H", (0.0, 0.0, _i * hh_bond_length)) for _i in range(n_hydrogens)]
     mol = Molecule(geom)
-    mol.run_pyscf()
-    logs.log(pyscf_time=time.time() - start_time)
+    mol.nso = 2 * n_hydrogens
+    mol.nelec = n_hydrogens
+    # mol.run_pyscf() # No need to run PySCF, just need to define mol.nso and mol.nelec
+    logs.log(build_mol_time=time.time() - start_time)
     # Build the actual UCC ansatz
     start_time = time.time()
-    circuit = ucc_ansatz(mol)
+    circuit = ucc_ansatz(mol, use_mp2_guess=False)
     logs.log(creation_time=time.time() - start_time)
 
     # from benchmarks import circuits
@@ -105,7 +106,7 @@ def circuit_benchmark(
     creation_times, simulation_times, transfer_times = [], [], []
     for _ in range(nreps):
         start_time = time.time()
-        circuit = ucc_ansatz(mol)
+        circuit = ucc_ansatz(mol, use_mp2_guess=False)
 
         # circuit = qibo.models.Circuit(nqubits)
         # circuit.add(gates)
diff --git a/benchmarks/run-benchmark.sh b/benchmarks/run-benchmark.sh
index 5122207..bdf9e82 100755
--- a/benchmarks/run-benchmark.sh
+++ b/benchmarks/run-benchmark.sh
@@ -1,20 +1,53 @@
 #!/bin/bash
 
+#
+# Test variables
+#
+data_folder="data"
+nreps=5
+precisions="double" # "single double"
 
-nreps=10
+# backends="numpy qibojit tensorflow pytorch"
+backends="tensorflow" # ZC note: pytorch backend not fully implemented
 
+# platforms="numba cupy cuquantum"
+platforms="cupy cuquantum" # ZC note: If using numba platform with GPU available, will it use the GPU or stick to CPU?
+
+n_hydrogens="4" # "2 4 6 8 10"
+
+# echo "Main script starts"
 # Run main.py with various command-line arguments/options
-for n_hydrogen in 2 4 6 8; do
-    for backend in numpy qibojit; do
-        filename="h${n_hydrogen}_${backend}"
-        for precision in single double; do
-            python main.py --n_hydrogens ${n_hydrogen} --backend ${backend} --nreps ${nreps} --precision ${precision} --filename ${filename}.dat &>> ${filename}.log
-            echo &>> ${filename}.log
-        done
+# for n_hydrogen in 2 4 6 8; do
+for n_hydrogen in ${n_hydrogens}; do
+    # echo ${n_hydrogen}
+    for backend in ${backends}; do
+    # for backend in numpy qibojit; do
+        if [ "${backend}" == "qibojit" ]; then
+            for platform in ${platforms}; do
+            # for platform in numba cupy cuquantum; do
+                filename="h${n_hydrogen}_${backend}_${platform}"
+                for precision in ${precisions}; do
+                # for precision in single double; do
+                    python main.py --n_hydrogens ${n_hydrogen} --backend ${backend} --platform ${platform} --nreps ${nreps} --precision ${precision} --filename ${filename}.dat &>> ${filename}.log
+                    echo &>> ${filename}.log
+                done
+
+                # Move the .log and .dat file into data/ folder
+                if [ -d "${data_folder}" ]; then
+                    mv ${filename}.dat ${filename}.log "${data_folder}"
+                fi
+            done
+        else
+            filename="h${n_hydrogen}_${backend}"
+            for precision in ${precisions}; do
+                python main.py --n_hydrogens ${n_hydrogen} --backend ${backend} --nreps ${nreps} --precision ${precision} --filename ${filename}.dat &>> ${filename}.log
+                echo &>> ${filename}.log
+            done
 
-        # Move the .log and .dat file into data/ folder
-        if [ -d "data" ]; then
-            mv ${filename}.dat ${filename}.log
+            # Move the .log and .dat file into data/ folder
+            if [ -d "data" ]; then
+                mv ${filename}.dat ${filename}.log "${data_folder}"
+            fi
         fi
     done
 done