mirror of
https://github.com/pfloos/quack
synced 2024-08-26 22:21:47 +02:00
18 lines
349 B
Plaintext
18 lines
349 B
Plaintext
|
#! /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/MCQC
|
||
|
fi
|