mirror of
https://github.com/pfloos/quack
synced 2024-11-05 21:53:56 +01:00
18 lines
449 B
Bash
Executable File
18 lines
449 B
Bash
Executable File
#! /bin/bash
|
|
|
|
if [ $# -ne 2 ]
|
|
then
|
|
echo "You need two arguments [Number of electrons] [BasisSetSize] !!"
|
|
fi
|
|
|
|
if [ $# = 2 ]
|
|
then
|
|
cp examples/molecule.Sph_"$1" input/molecule
|
|
cp examples/basis.Sph.Ylm"$2" input/basis
|
|
cp ~/Integrals/QuAcK_Sph/Sph_ERI_"$2".dat int/ERI.dat
|
|
cp ~/Integrals/QuAcK_Sph/Sph_Kin_"$2".dat int/Kin.dat
|
|
cp ~/Integrals/QuAcK_Sph/Sph_Nuc_"$2".dat int/Nuc.dat
|
|
cp ~/Integrals/QuAcK_Sph/Sph_Ov_"$2".dat int/Ov.dat
|
|
./bin/QuAcK
|
|
fi
|