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