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FIxed GAMESS interface

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This commit is contained in:
Anthony Scemama 2018-07-03 14:46:02 +02:00
parent a10f439468
commit 1f8e09e93f
1 changed files with 1 additions and 3 deletions
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4
scripts/ezfio_interface/qp_convert_output_to_ezfio.py
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@ -93,6 +93,7 @@ def write_ezfio(res, filename):
coord_y.append(a.coord[1] / a0)
coord_z.append(a.coord[2] / a0)
# ~#~#~#~#~ #
# W r i t e #
# ~#~#~#~#~ #
@ -126,9 +127,6 @@ def write_ezfio(res, filename):
coefficient = []
exponent = []
res.clean_contractions()
res.convert_to_cartesian()
# ~#~#~#~#~#~#~ #
# P a r s i n g #
# ~#~#~#~#~#~#~ #