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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-22 20:42:06 +02:00
qp2/scripts/qp_extract_cipsi_data.py

38 lines
715 B
Python
Executable File

#!/usr/bin/env python3
import qp_json
import sys
if len(sys.argv) == 1:
print(f"syntax: {sys.argv[0]} EZFIO_FILE")
d = qp_json.load_all(sys.argv[1])
k = [ x for x in d.keys() ]
k.sort()
print("# Energy PT2 PT2_err rPT2 rPT2_err exFCI\n")
for f in k:
try:
j = d[f]["fci"]
except:
continue
print(f"# {f}")
for e in j:
out = f" {e['n_det']:8d}"
nstates = len(e["states"])
for ee in e["states"]:
try:
exc_energy = ee['ex_energy'][0]
except:
exc_energy = 0.
out += f" {ee['energy']:16.8f} {ee['pt2']:e} {ee['pt2_err']:e} {ee['rpt2']:e} {ee['rpt2_err']:e} {exc_energy:16.8f}"
print(out)
print("\n")