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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_y.append(a.coord[1] / a0)
coord_z.append(a.coord[2] / a0) coord_z.append(a.coord[2] / a0)
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@ -126,9 +127,6 @@ def write_ezfio(res, filename):
coefficient = [] coefficient = []
exponent = [] exponent = []
res.clean_contractions()
res.convert_to_cartesian()
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