mirror of
https://github.com/pfloos/quack
synced 2024-11-07 06:33:55 +01:00
230 lines
12 KiB
Bash
Executable File
230 lines
12 KiB
Bash
Executable File
#! /bin/bash
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INPUT=$1
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echo
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echo '******************************************'
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echo '*** Extracting information of' $INPUT ' ***'
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echo '******************************************'
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echo
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echo
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echo '*** WFT information ***'
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echo
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grep "Hartree-Fock energy" $INPUT
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EHF=`grep "Hartree-Fock energy" $INPUT | cut -f2 -d"="`
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grep "MP2 correlation energy" $INPUT
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EcMP2=`grep "MP2 correlation energy" $INPUT | cut -f2 -d"="`
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grep "Ec(MP2) =" $INPUT
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grep "Ec(CCD) =" $INPUT
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grep "Ec(CCSD) =" $INPUT
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grep "Ec(CCSD(T)) =" $INPUT
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# echo
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# echo '*** Gap information: HF, G0F2, GF2, G0W0 & evGW ***'
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# HF=`grep "HF HOMO-LUMO gap (eV):" $INPUT | cut -f2 -d":"`
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# G0F2=`grep "GF2 HOMO-LUMO gap (eV):" $INPUT | head -1 | cut -f2 -d":"`
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# GF2=`grep "GF2 HOMO-LUMO gap (eV):" $INPUT | tail -1 | cut -f2 -d":"`
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# G0W0=`grep "G0W0 HOMO-LUMO gap (eV):" $INPUT | cut -f2 -d":"`
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# evGW=`grep "evGW HOMO-LUMO gap (eV):" $INPUT | tail -1 | cut -f2 -d":"`
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# echo -e "\t" $HF "\t" $G0F2 "\t" $GF2 "\t" $G0W0 "\t" $evGW
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echo
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echo '*** RPA information: Tr@RPA (singlet), Tr@RPA (triplet), AC@RPA (singlet), AC@RPA (triplet) ***'
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echo
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Tr_RPA_1=`grep "Tr@RPA correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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Tr_RPA_3=`grep "Tr@RPA correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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AC_RPA_1=`grep "AC@RPA correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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AC_RPA_3=`grep "AC@RPA correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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echo -e "\t" $Tr_RPA_1 "\t" $Tr_RPA_3 "\t" $AC_RPA_1 "\t" $AC_RPA_3
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echo
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echo '*** RPAx information: Tr@RPAx (singlet), Tr@RPAx (triplet), AC@RPAx (singlet), AC@RPAx (triplet) ***'
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echo
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Tr_RPAx_1=`grep "Tr@RPAx correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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Tr_RPAx_3=`grep "Tr@RPAx correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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AC_RPAx_1=`grep "AC@RPAx correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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AC_RPAx_3=`grep "AC@RPAx correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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echo -e "\t" $Tr_RPAx_1 "\t" $Tr_RPAx_3 "\t" $AC_RPAx_1 "\t" $AC_RPAx_3
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echo
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echo '*** G0W0 information: Tr@RPA (singlet), Tr@RPA (triplet), Tr@BSE (singlet), Tr@BSE (triplet), AC@BSE (singlet), AC@BSE (triplet) ***'
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echo
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Tr_RPA_G0W0_1=`grep "Tr@RPA@G0W0 correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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Tr_RPA_G0W0_3=`grep "Tr@RPA@G0W0 correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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Tr_BSE_G0W0_1=`grep "Tr@BSE@G0W0 correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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Tr_BSE_G0W0_3=`grep "Tr@BSE@G0W0 correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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AC_BSE_G0W0_1=`grep "AC@BSE@G0W0 correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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AC_BSE_G0W0_3=`grep "AC@BSE@G0W0 correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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echo -e "\t" $Tr_RPA_G0W0_1 "\t" $Tr_RPA_G0W0_3 "\t" $Tr_BSE_G0W0_1 "\t" $Tr_BSE_G0W0_3 "\t" $AC_BSE_G0W0_1 "\t" $AC_BSE_G0W0_3
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echo
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echo '*** evGW information: Tr@RPA (singlet), Tr@RPA (triplet), Tr@BSE (singlet), Tr@BSE (triplet), AC@BSE (singlet), AC@BSE (triplet) ***'
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echo
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Tr_RPA_evGW_1=`grep "Tr@RPA@evGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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Tr_RPA_evGW_3=`grep "Tr@RPA@evGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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Tr_BSE_evGW_1=`grep "Tr@BSE@evGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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Tr_BSE_evGW_3=`grep "Tr@BSE@evGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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AC_BSE_evGW_1=`grep "AC@BSE@evGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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AC_BSE_evGW_3=`grep "AC@BSE@evGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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echo -e "\t" $Tr_RPA_evGW_1 "\t" $Tr_RPA_evGW_3 "\t" $Tr_BSE_evGW_1 "\t" $Tr_BSE_evGW_3 "\t" $AC_BSE_evGW_1 "\t" $AC_BSE_evGW_3
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echo
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echo '*** qsGW information: Tr@RPA (singlet), Tr@RPA (triplet), Tr@BSE (singlet), Tr@BSE (triplet), AC@BSE (singlet), AC@BSE (triplet) ***'
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echo
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Tr_RPA_qsGW_1=`grep "Tr@RPA@qsGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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Tr_RPA_qsGW_3=`grep "Tr@RPA@qsGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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Tr_BSE_qsGW_1=`grep "Tr@BSE@qsGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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Tr_BSE_qsGW_3=`grep "Tr@BSE@qsGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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AC_BSE_qsGW_1=`grep "AC@BSE@qsGW correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
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AC_BSE_qsGW_3=`grep "AC@BSE@qsGW correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
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echo -e "\t" $Tr_RPA_qsGW_1 "\t" $Tr_RPA_qsGW_3 "\t" $Tr_BSE_qsGW_1 "\t" $Tr_BSE_qsGW_3 "\t" $AC_BSE_qsGW_1 "\t" $AC_BSE_qsGW_3
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echo
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echo '*** CIS excitation energy (singlet & triplet) ***'
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echo
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CIS_1_1=`grep "| 1 |" $INPUT | head -1 | cut -f3 -d"|"`
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CIS_1_2=`grep "| 2 |" $INPUT | head -1 | cut -f3 -d"|"`
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CIS_1_3=`grep "| 3 |" $INPUT | head -1 | cut -f3 -d"|"`
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CIS_1_4=`grep "| 4 |" $INPUT | head -1 | cut -f3 -d"|"`
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CIS_1_5=`grep "| 5 |" $INPUT | head -1 | cut -f3 -d"|"`
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CIS_3_1=`grep "| 1 |" $INPUT | head -2 | tail -1 | cut -f3 -d"|"`
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CIS_3_2=`grep "| 2 |" $INPUT | head -2 | tail -1 | cut -f3 -d"|"`
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CIS_3_3=`grep "| 3 |" $INPUT | head -2 | tail -1 | cut -f3 -d"|"`
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CIS_3_4=`grep "| 4 |" $INPUT | head -2 | tail -1 | cut -f3 -d"|"`
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CIS_3_5=`grep "| 5 |" $INPUT | head -2 | tail -1 | cut -f3 -d"|"`
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echo -e "\t" $CIS_1_1 "\t" $CIS_3_1
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echo -e "\t" $CIS_1_2 "\t" $CIS_3_2
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echo -e "\t" $CIS_1_3 "\t" $CIS_3_3
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echo -e "\t" $CIS_1_4 "\t" $CIS_3_4
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echo -e "\t" $CIS_1_5 "\t" $CIS_3_5
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echo
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echo '*** RPA excitation energy (singlet & triplet) ***'
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echo
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RPA_1_1=`grep "| 1 |" $INPUT | head -3 | tail -1 | cut -f3 -d"|"`
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RPA_1_2=`grep "| 2 |" $INPUT | head -3 | tail -1 | cut -f3 -d"|"`
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RPA_1_3=`grep "| 3 |" $INPUT | head -3 | tail -1 | cut -f3 -d"|"`
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RPA_1_4=`grep "| 4 |" $INPUT | head -3 | tail -1 | cut -f3 -d"|"`
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RPA_1_5=`grep "| 5 |" $INPUT | head -3 | tail -1 | cut -f3 -d"|"`
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RPA_3_1=`grep "| 1 |" $INPUT | head -4 | tail -1 | cut -f3 -d"|"`
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RPA_3_2=`grep "| 2 |" $INPUT | head -4 | tail -1 | cut -f3 -d"|"`
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RPA_3_3=`grep "| 3 |" $INPUT | head -4 | tail -1 | cut -f3 -d"|"`
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RPA_3_4=`grep "| 4 |" $INPUT | head -4 | tail -1 | cut -f3 -d"|"`
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RPA_3_5=`grep "| 5 |" $INPUT | head -4 | tail -1 | cut -f3 -d"|"`
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echo -e "\t" $RPA_1_1 "\t" $RPA_3_1
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echo -e "\t" $RPA_1_2 "\t" $RPA_3_2
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echo -e "\t" $RPA_1_3 "\t" $RPA_3_3
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echo -e "\t" $RPA_1_4 "\t" $RPA_3_4
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echo -e "\t" $RPA_1_5 "\t" $RPA_3_5
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echo
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echo '*** RPAx excitation energy (singlet & triplet) ***'
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echo
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RPAx_1_1=`grep "| 1 |" $INPUT | head -5 | tail -1 | cut -f3 -d"|"`
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RPAx_1_2=`grep "| 2 |" $INPUT | head -5 | tail -1 | cut -f3 -d"|"`
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RPAx_1_3=`grep "| 3 |" $INPUT | head -5 | tail -1 | cut -f3 -d"|"`
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RPAx_1_4=`grep "| 4 |" $INPUT | head -5 | tail -1 | cut -f3 -d"|"`
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RPAx_1_5=`grep "| 5 |" $INPUT | head -5 | tail -1 | cut -f3 -d"|"`
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RPAx_3_1=`grep "| 1 |" $INPUT | head -6 | tail -1 | cut -f3 -d"|"`
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RPAx_3_2=`grep "| 2 |" $INPUT | head -6 | tail -1 | cut -f3 -d"|"`
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RPAx_3_3=`grep "| 3 |" $INPUT | head -6 | tail -1 | cut -f3 -d"|"`
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RPAx_3_4=`grep "| 4 |" $INPUT | head -6 | tail -1 | cut -f3 -d"|"`
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RPAx_3_5=`grep "| 5 |" $INPUT | head -6 | tail -1 | cut -f3 -d"|"`
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echo -e "\t" $RPAx_1_1 "\t" $RPAx_3_1
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echo -e "\t" $RPAx_1_2 "\t" $RPAx_3_2
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echo -e "\t" $RPAx_1_3 "\t" $RPAx_3_3
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echo -e "\t" $RPAx_1_4 "\t" $RPAx_3_4
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echo -e "\t" $RPAx_1_5 "\t" $RPAx_3_5
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echo
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echo '*** BSE@G0W0 excitation energy (singlet & triplet) ***'
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echo
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G0W0_1_1=`grep "| 1 |" $INPUT | head -7 | tail -1 | cut -f3 -d"|"`
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G0W0_1_2=`grep "| 2 |" $INPUT | head -7 | tail -1 | cut -f3 -d"|"`
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G0W0_1_3=`grep "| 3 |" $INPUT | head -7 | tail -1 | cut -f3 -d"|"`
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G0W0_1_4=`grep "| 4 |" $INPUT | head -7 | tail -1 | cut -f3 -d"|"`
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G0W0_1_5=`grep "| 5 |" $INPUT | head -7 | tail -1 | cut -f3 -d"|"`
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G0W0_3_1=`grep "| 1 |" $INPUT | head -8 | tail -1 | cut -f3 -d"|"`
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G0W0_3_2=`grep "| 2 |" $INPUT | head -8 | tail -1 | cut -f3 -d"|"`
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G0W0_3_3=`grep "| 3 |" $INPUT | head -8 | tail -1 | cut -f3 -d"|"`
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G0W0_3_4=`grep "| 4 |" $INPUT | head -8 | tail -1 | cut -f3 -d"|"`
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G0W0_3_5=`grep "| 5 |" $INPUT | head -8 | tail -1 | cut -f3 -d"|"`
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echo -e "\t" $G0W0_1_1 "\t" $G0W0_3_1
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echo -e "\t" $G0W0_1_2 "\t" $G0W0_3_2
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echo -e "\t" $G0W0_1_3 "\t" $G0W0_3_3
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echo -e "\t" $G0W0_1_4 "\t" $G0W0_3_4
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echo -e "\t" $G0W0_1_5 "\t" $G0W0_3_5
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echo
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echo '*** BSE@evGW excitation energy (singlet & triplet) ***'
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echo
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evGW_1_1=`grep "| 1 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"`
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evGW_1_2=`grep "| 2 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"`
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evGW_1_3=`grep "| 3 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"`
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evGW_1_4=`grep "| 4 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"`
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evGW_1_5=`grep "| 5 |" $INPUT | head -9 | tail -1 | cut -f3 -d"|"`
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evGW_3_1=`grep "| 1 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"`
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evGW_3_2=`grep "| 2 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"`
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evGW_3_3=`grep "| 3 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"`
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evGW_3_4=`grep "| 4 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"`
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evGW_3_5=`grep "| 5 |" $INPUT | head -10 | tail -1 | cut -f3 -d"|"`
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echo -e "\t" $evGW_1_1 "\t" $evGW_3_1
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echo -e "\t" $evGW_1_2 "\t" $evGW_3_2
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echo -e "\t" $evGW_1_3 "\t" $evGW_3_3
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echo -e "\t" $evGW_1_4 "\t" $evGW_3_4
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echo -e "\t" $evGW_1_5 "\t" $evGW_3_5
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echo
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echo '*** BSE@qsGW excitation energy (singlet & triplet) ***'
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echo
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qsGW_1_1=`grep "| 1 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"`
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qsGW_1_2=`grep "| 2 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"`
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qsGW_1_3=`grep "| 3 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"`
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qsGW_1_4=`grep "| 4 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"`
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qsGW_1_5=`grep "| 5 |" $INPUT | head -11 | tail -1 | cut -f3 -d"|"`
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qsGW_3_1=`grep "| 1 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"`
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qsGW_3_2=`grep "| 2 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"`
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qsGW_3_3=`grep "| 3 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"`
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qsGW_3_4=`grep "| 4 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"`
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qsGW_3_5=`grep "| 5 |" $INPUT | head -12 | tail -1 | cut -f3 -d"|"`
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echo -e "\t" $qsGW_1_1 "\t" $qsGW_3_1
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echo -e "\t" $qsGW_1_2 "\t" $qsGW_3_2
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echo -e "\t" $qsGW_1_3 "\t" $qsGW_3_3
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echo -e "\t" $qsGW_1_4 "\t" $qsGW_3_4
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echo -e "\t" $qsGW_1_5 "\t" $qsGW_3_5
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echo
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echo '*** MATHEMATICA OUTPUT ***'
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echo
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echo -e "\t" $EHF "\t" $EcMP2 "\t" $Tr_RPA_1 "\t" $Tr_RPA_3 "\t" $AC_RPA_1 "\t" $AC_RPA_3 "\t" $Tr_RPAx_1 "\t" $Tr_RPAx_3 "\t" $AC_RPAx_1 "\t" $AC_RPAx_3 "\t" $Tr_RPA_G0W0_1 "\t" $Tr_RPA_G0W0_3 "\t" $Tr_BSE_G0W0_1 "\t" $Tr_BSE_G0W0_3 "\t" $AC_BSE_G0W0_1 "\t" $AC_BSE_G0W0_3 "\t" $CIS_1_1 "\t" $CIS_1_2 "\t" $CIS_1_3 "\t" $CIS_1_4 "\t" $CIS_1_5 "\t" $CIS_3_1 "\t" $CIS_3_2 "\t" $CIS_3_3 "\t" $CIS_3_4 "\t" $CIS_3_5 "\t" $RPA_1_1 "\t" $RPA_1_2 "\t" $RPA_1_3 "\t" $RPA_1_4 "\t" $RPA_1_5 "\t" $RPA_3_1 "\t" $RPA_3_2 "\t" $RPA_3_3 "\t" $RPA_3_4 "\t" $RPA_3_5 "\t" $RPAx_1_1 "\t" $RPAx_1_2 "\t" $RPAx_1_3 "\t" $RPAx_1_4 "\t" $RPAx_1_5 "\t" $RPAx_3_1 "\t" $RPAx_3_2 "\t" $RPAx_3_3 "\t" $RPAx_3_4 "\t" $RPAx_3_5 "\t" $G0W0_1_1 "\t" $G0W0_1_2 "\t" $G0W0_1_3 "\t" $G0W0_1_4 "\t" $G0W0_1_5 "\t" $G0W0_3_1 "\t" $G0W0_3_2 "\t" $G0W0_3_3 "\t" $G0W0_3_4 "\t" $G0W0_3_5 "\t" $Tr_RPA_evGW_1 "\t" $Tr_RPA_evGW_3 "\t" $Tr_BSE_evGW_1 "\t" $Tr_BSE_evGW_3 "\t" $AC_BSE_evGW_1 "\t" $AC_BSE_evGW_3 "\t" $evGW_1_1 "\t" $evGW_1_2 "\t" $evGW_1_3 "\t" $evGW_1_4 "\t" $evGW_1_5 "\t" $evGW_3_1 "\t" $evGW_3_2 "\t" $evGW_3_3 "\t" $evGW_3_4 "\t" $evGW_3_5 "\t" $Tr_RPA_qsGW_1 "\t" $Tr_RPA_qsGW_3 "\t" $Tr_BSE_qsGW_1 "\t" $Tr_BSE_qsGW_3 "\t" $AC_BSE_qsGW_1 "\t" $AC_BSE_qsGW_3 "\t" $qsGW_1_1 "\t" $qsGW_1_2 "\t" $qsGW_1_3 "\t" $qsGW_1_4 "\t" $qsGW_1_5 "\t" $qsGW_3_1 "\t" $qsGW_3_2 "\t" $qsGW_3_3 "\t" $qsGW_3_4 "\t" $qsGW_3_5
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echo
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echo '*** DONE ***'
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echo
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