LCPQ/quantum_package
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qmcpack Transform +/- -> 10

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This commit is contained in:
TApplencourt 2016-03-01 15:42:16 +01:00
parent 590b0d6edb
commit 54a001743b
1 changed files with 14 additions and 2 deletions
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16
plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py
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@ -332,7 +332,19 @@ pos = det_raw.rfind(token) + len(token)
det_without_header = det_raw[pos+2::]
print det_without_header
d_rep={"+":"1","-":"0"}
det_without_header = det_raw[pos+2::]
for line_raw in det_without_header.split("\n"):
line = line_raw
if line_raw:
try:
float(line)
except ValueError:
line= "".join([d_rep[x] if x in d_rep else x for x in line_raw])
print line.strip()
print "END_DET"