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QuantumPackage/scripts/perturbation.py

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#!/usr/bin/env python2
import os
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from qp_path import QP_SRC
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Pert_dir = os.path.join(QP_SRC,"perturbation")
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perturbations = []
for filename in filter(lambda x: x.endswith(".irp.f"), os.listdir(Pert_dir)):
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filename = os.path.join(Pert_dir,filename)
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file = open(filename,'r')
lines = file.readlines()
file.close()
for line in lines:
buffer = line.lower().lstrip().split()
if len(buffer) > 1:
if buffer[0] == "subroutine" and buffer[1].startswith("pt2_"):
p = (buffer[1].split('(')[0])[4:]
perturbations.append( p )
if __name__ == '__main__':
print 'Perturbations:'
for k in perturbations:
print '* ', k