PTEROSOR/QuantumPackage
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Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf

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AbdAmmar 2023-04-16 20:02:49 +02:00 committed by GitHub
commit 127837d92b
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2
scripts/qp_extract_cipsi_data.py
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@ -43,6 +43,7 @@ def extract_data(output):
e_ex_line = lines[iline+2]
e_ex = float(e_ex_line.split()[1])
reading = False
new_data = " {:8d} {:16.8f} {:e} {:e} {:e} {:e} {:16.8f}".format(n_det, e, pt2, err_pt2, rpt2, err_rpt2, e_ex)
data.append(new_data)
n_det = e = pt2 = err_pt2 = rpt2 = err_rpt2 = e_ex = None
@ -53,3 +54,4 @@ data = extract_data(output)
for item in data:
print(item)