From 5962aff7eeee0b08d9813b1817d733fb28d2c20a Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Fri, 10 Apr 2015 16:51:46 +0200 Subject: [PATCH] mend Beter automisation for put_pseudo_in_ezfio.py --- scripts/pseudo/create_ez.sh | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/scripts/pseudo/create_ez.sh b/scripts/pseudo/create_ez.sh index 8de384b6..65c12c5e 100755 --- a/scripts/pseudo/create_ez.sh +++ b/scripts/pseudo/create_ez.sh @@ -3,9 +3,10 @@ # $2 mult echo "name" $1 -echo "mul" $2 +echo "basis" $2 +echo "mul" $3 echo "\`get_basis.sh\` need to be changed" rm -R $1.ezfio -qp_create_ezfio_from_xyz $1.xyz -b "cc-pvdz" -m $2 -~/quantum_package/scripts/pseudo/put_pseudo_in_ezfio.py --ezfio $1.ezfio \ No newline at end of file +qp_create_ezfio_from_xyz $1.xyz -b $2 -m $3 +~/quantum_package/scripts/pseudo/put_pseudo_in_ezfio.py $1.ezfio \ No newline at end of file