mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-28 08:04:58 +02:00
14 lines
303 B
Bash
Executable File
14 lines
303 B
Bash
Executable File
#!/bin/bash
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# $1 name
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# $2 mult
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echo "name" $1
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echo "mul" $2
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echo "Zeff" $3
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echo "\`get_basis.sh\` need to be changed"
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rm -R $1.ezfio
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qp_create_ezfio_from_xyz $1.xyz -b "cc-pvdz" -m $2
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~/quantum_package/scripts/pseudo/put_pseudo_in_ezfio.py --ezfio $1.ezfio/ --atom $1 --zeff $3
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qp_edit -c $1.ezfio |