honest per-material rebuild: N(E_F)xA_d(delta) verified + published pipeline + CC-BY-NC

pipeline/solve_batch.py

@@ -0,0 +1,50 @@
+# -*- coding: utf-8 -*-
+"""Run the precise 6x6 doped-Hubbard solver once per UNIQUE filling present in df_batch,
+then assign the material-specific d-wave amplitude A_d(delta) to every material.
+
+verified_score = N(E_F) * A_d(delta_material)  (a physical, per-material quantity: it varies
+with doping via the d-wave dome). Cheap: only the distinct fillings are solved.
+"""
+import os, sys, json, glob, subprocess, time
+
+SOLVER = "/data/ginipick/hubbard_doped/pair_corr.py"
+CVD = os.environ.get("CUDA_VISIBLE_DEVICES", "3")
+OPT = int(os.environ.get("OSC_OPT", "200"))
+
+
+def solve(nup, ndn):
+    out = f"/tmp/Abatch_{nup}_{ndn}.json"
+    env = dict(os.environ, CUDA_VISIBLE_DEVICES=CVD)
+    subprocess.run([sys.executable, "-u", SOLVER, "--size", "6x6", "--nup", str(nup),
+                    "--ndn", str(ndn), "--opt", str(OPT), "--meas", "20", "--Bmeas", "384",
+                    "--dwave", "0.15", "--out", out],
+                   env=env, cwd=os.path.dirname(SOLVER), timeout=900, check=False)
+    d = json.load(open(out))
+    pds = {k: v for k, v in d.items() if k.startswith("Pd_") and not k.endswith("err")}
+    if not pds:
+        return None
+    best = max(pds, key=lambda k: sum(int(c) for c in k.split("_")[1]))
+    return float(pds[best])
+
+
+def main():
+    rows = [json.load(open(f)) for f in glob.glob("df_batch/*.json")]
+    uniq = sorted(set((r["solver_nup"], r["solver_ndn"]) for r in rows))
+    print(f"{len(rows)} materials, {len(uniq)} unique fillings to solve", flush=True)
+    A = {}
+    for nup, ndn in uniq:
+        t0 = time.time()
+        a = solve(nup, ndn)
+        A[(nup, ndn)] = a
+        print(f"  Ne={nup+ndn} delta={1-(nup+ndn)/36.0:+.3f}  A_d={a}  ({time.time()-t0:.0f}s)", flush=True)
+    os.makedirs("solved", exist_ok=True)
+    for r in rows:
+        a = A.get((r["solver_nup"], r["solver_ndn"]))
+        r["A_dwave"] = round(a, 5) if a is not None else None
+        json.dump(r, open("solved/" + r["material_id"] + ".json", "w"), indent=1)
+    json.dump({f"{k[0]+k[1]}": v for k, v in A.items()}, open("solved/A_by_Ne.json", "w"), indent=1)
+    print("done -> solved/", flush=True)
+
+
+if __name__ == "__main__":
+    main()