mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:53 +01:00
18 lines
350 B
Bash
Executable File
18 lines
350 B
Bash
Executable File
#! /bin/bash
|
|
|
|
if [ $# -ne 1 ]
|
|
then
|
|
echo "You need one argument [BasisSetSize] !!"
|
|
fi
|
|
|
|
if [ $# = 1 ]
|
|
then
|
|
cp examples/molecule.Sph input/molecule
|
|
cp examples/basis.Sph.Ylm"$1" input/basis
|
|
cp int/Sph_ERI_"$1".dat int/ERI.dat
|
|
cp int/Sph_Kin_"$1".dat int/Kin.dat
|
|
cp int/Sph_Nuc_"$1".dat int/Nuc.dat
|
|
cp int/Sph_Ov_"$1".dat int/Ov.dat
|
|
./bin/QuAcK
|
|
fi
|