29 lines
1.0 KiB
Bash
Executable File
29 lines
1.0 KiB
Bash
Executable File
atom=$1
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molecule=${1}2
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icount=2
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for i in vdz vtz vqz v5z
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do
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file=
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#Eccat[icount]=`grep "CCSD(T)= " ${atom}_${i}.out | cut -d "=" -f 2`
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#Ehfat[icount]=`grep "E(ROHF) =" ${atom}_${i}.out | cut -d "=" -f 2`
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tmp=`grep "CCSD(T)= " ${molecule}_${i}.out | cut -d "=" -f 2`
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tmp=${tmp/D/E}
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Eccmol[icount]=$tmp
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Ehfmol[icount]=`grep "E(ROHF) =" ${molecule}_${i}.out | cut -d "=" -f 2 | cut -d "A" -f 1`
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Ecormol[icount]=`echo print ${Eccmol[$icount]} - ${Ehfmol[$icount]} | python`
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echo $icount ${Ehfmol[$icount]} ${Eccmol[$icount]} ${Ecormol[$icount]} >> data_mol
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icount=$(($icount + 1))
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done
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denom=`echo print 5**3 - 4**3 | python`
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num=`echo print ${Ecormol[5]}* 5**3 - ${Ecormol[4]}* 4**3 | python`
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Ecormolextrap=`echo print $num/$denom | python`
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Etotmolextrap=`echo print ${Ehfmol[5]} + $Ecormolextrap | python`
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echo $Ecormolextrap $Etotmolextrap
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#denom=`echo print 5**3 - 4**3 | python`
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#num=`echo print ${Ecorat[5]}* 5**3 - ${Ecorat[4]}* 4**3 | python`
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#Ecoratextrap=`echo print $num/$denom | python`
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#echo $Eccatextrap
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