mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-28 08:04:58 +02:00
14 lines
303 B
Bash
14 lines
303 B
Bash
![]() |
#!/bin/bash
|
||
|
# $1 name
|
||
|
# $2 mult
|
||
|
|
||
|
echo "name" $1
|
||
|
echo "mul" $2
|
||
|
echo "Zeff" $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/ --atom $1 --zeff $3
|
||
|
qp_edit -c $1.ezfio
|