mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-27 03:51:01 +02:00
c7894e3419
* minor changes in README.rst of many src files * added ROHF_b2.gms.out * modified some scripts * modified README.rst * modifs in docs/intro * added qp_e_conv_fci * changed the doc * added some README.rst * modifs in docs * introduced the sgn grids * added 21.rsks.bats
68 lines
1.1 KiB
Bash
Executable File
68 lines
1.1 KiB
Bash
Executable File
#!/bin/bash
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file=$1
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out=${file}.conv
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Ndet=`grep "N_det =" $file | cut -d "=" -f 2`
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Evar=`grep "E =" $file | cut -d "=" -f 2`
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EPT2=`grep "E+rPT2 =" $file | cut -d "=" -f 2 | cut -d "+" -f 1`
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err=`grep "E+rPT2 =" $file | cut -d "=" -f 2 | cut -d "+" -f 2 | cut -d "/" -f 2 | cut -d " " -f 5`
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Ndetarray=[]
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j=0
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for i in $Ndet
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do
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Ndetarray[$j]=$i
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let "j=j+1"
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done
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Nmax=${#Ndetarray[*]}
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let "Nmax-=1"
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Evararray=[]
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j=0
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for i in $Evar
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do
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Evararray[$j]=$i
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let "j=j+1"
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done
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EPT2array=[]
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j=0
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for i in $EPT2
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do
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EPT2array[$j]=$i
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let "j=j+1"
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done
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errarray=[]
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j=0
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for i in $err
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do
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errarray[$j]=$i
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let "j=j+1"
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done
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echo "#Ndet E_var E+PT2 statistical error " > $out
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for i in `seq 0 $Nmax`
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do
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echo ${Ndetarray[$i]} ${Evararray[$i]} ${EPT2array[$i]} ${errarray[$i]} >> $out
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done
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cat << EOF > ${out}.plt
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set term eps
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set output "$out.eps"
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set log x
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set xlabel "Number of determinants"
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set ylabel "Total Energy (a.u.)"
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plot "$out" w lp title "E_{var}", "$out" u 1:3:4 w errorlines title "E_{var} + PT2"
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EOF
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gnuplot ${out}.plt
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