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