mirror of
https://github.com/pfloos/quack
synced 2024-12-22 12:23:50 +01:00
42 lines
770 B
Bash
Executable File
42 lines
770 B
Bash
Executable File
#! /bin/bash
|
|
|
|
Lmin=1
|
|
Lmax=1
|
|
Mmax=10
|
|
rs=$1
|
|
|
|
if [ $# != 1 ]
|
|
then
|
|
echo "Please, specify rs value"
|
|
else
|
|
|
|
echo "------------------------"
|
|
echo "Maxmium L value = " $Lmax
|
|
echo "Maxmium M value = " $Mmax
|
|
echo "------------------------"
|
|
echo
|
|
|
|
for (( L=$Lmin ; L<=$Lmax ; L++ )) ; do
|
|
|
|
ne=$(bc -l <<< "(2*($L+1)*($L+1))")
|
|
echo
|
|
echo "------------------------"
|
|
echo "Number of electrons = " $ne
|
|
echo "------------------------"
|
|
echo
|
|
|
|
for (( M=$L+1 ; M<=$Mmax ; M++ )) ; do
|
|
|
|
nb=$(bc -l <<< "(($M+1)*($M+1))")
|
|
echo "Number of basis functions = " $nb
|
|
echo -e "# rs \n" $rs > input/sph
|
|
./GoSph $ne $M > out/Sph_${ne}_${nb}.out
|
|
grep "Total CPU time for QuAcK =" out/Sph_${ne}_${nb}.out
|
|
|
|
done
|
|
|
|
done
|
|
|
|
fi
|
|
|