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

qp_extract_cipsi_data.py uses qp_json

This commit is contained in:
Anthony Scemama 2023-05-10 12:54:02 +02:00
parent 20bed4f44a
commit 52da1de877

View File

@ -1,55 +1,37 @@
#!/usr/bin/env python3
import re
import qp_json
import sys
# Read output file
with open(sys.argv[1], 'r') as file:
output = file.read()
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")
def extract_data(output):
lines = output.split("\n")
data = []
n_det = None
e = None
pt2 = None
err_pt2 = None
rpt2 = None
err_rpt2 = None
e_ex = None
reading = False
for iline, line in enumerate(lines):
if line.startswith("Summary at N_det"):
reading = False
if not reading and line.startswith(" N_det "):
n_det = int(re.search(r"N_det\s+=\s+(\d+)", line).group(1))
reading = True
if reading:
if line.startswith(" E "):
e = float(re.search(r"E\s+=\s+(-?\d+\.\d+)", line).group(1))
elif line.startswith(" PT2 "):
pt2 = float(re.search(r"PT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
err_pt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
elif line.startswith(" rPT2 "):
rpt2 = float(re.search(r"rPT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
err_rpt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
elif "minimum PT2 Extrapolated energy" in line:
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
return data
data = extract_data(output)
for item in data:
print(item)