Add postprocessing script

examples/PinnedH2O/job.basis

@@ -27,6 +27,6 @@ echo "Snapshot files: $snapshot_files"
 
 set basis_file = "PinnedH2O_orbitals_basis"
 
-srun -n $ncpus $exe -f $basis_file $snapshot_files > basis_${increment_md_steps}_${num_md_steps}_Pineed_H2O.out
+srun -n $ncpus $exe -f $basis_file $snapshot_files > basis_${increment_md_steps}_${num_md_steps}_Pinned_H2O.out
 
 date

examples/PinnedH2O/postprocess_PinnedH2O.py

@@ -0,0 +1,27 @@
+import subprocess
+import re
+
+print("\\begin{tabular}{|c||c|c|c|c|c|c|c|}")
+print("\\hline")
+print("$k$ & $\\varepsilon = 10^{-1}$ & $\\varepsilon = 10^{-2}$ & $\\varepsilon = 10^{-3}$ & $\\varepsilon = 10^{-4}$ & $\\varepsilon = 10^{-5}$ & Snapshots \\\\")
+print("\\hline")
+
+pattern = r"For energy fraction: \d+\.\d+, take first (\d+) of \d+ basis vectors"
+for t in range(10):
+    k = 50*(t+1)
+    snapshots = 4*k
+    grep_command = f"grep 'take first' basis_1_{k}_Pinned_H2O.out"
+    result = subprocess.run(grep_command, shell=True, capture_output=True, text=True)
+    matches = re.findall(pattern, result.stdout)
+    energy_fractions = {
+        "0.9": matches[0],
+        "0.99": matches[1],
+        "0.999": matches[2],
+        "0.9999": matches[3],
+        "0.99999": matches[4],
+    }
+    line = f"{k} & {energy_fractions['0.9']} & {energy_fractions['0.99']} & {energy_fractions['0.999']} & {energy_fractions['0.9999']} & {energy_fractions['0.99999']} & {snapshots} \\\\"
+    print(line)
+
+print("\\hline")
+print("\\end{tabular}")