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https://github.com/pfloos/quack
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fix bug in printing qsGW energy after BSE
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parent
ff82232fe5
commit
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115
extract.sh
Executable file
115
extract.sh
Executable file
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#! /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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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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grep "Ec(MP2) =" $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 '*** Ec@G0W0 information: RPA, GM, BSE1 & BSE3 ***'
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RPA_G0W0=`grep "RPA@G0W0 correlation energy =" $INPUT| cut -f2 -d"="`
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GM_G0W0=`grep "GM@G0W0 correlation energy =" $INPUT| cut -f2 -d"="`
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BSE1_G0W0=`grep "BSE@G0W0 correlation energy (singlet)" $INPUT| cut -f2 -d"="`
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BSE3_G0W0=`grep "BSE@G0W0 correlation energy (triplet)" $INPUT| cut -f2 -d"="`
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echo -e "\t" $RPA_G0W0 "\t" $GM_G0W0 "\t" $BSE1_G0W0 "\t" $BSE3_G0W0
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echo
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echo '*** Ec@evGW information: RPA, GM, BSE1 & BSE3 ***'
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RPA_evGW=`grep "RPA@evGW correlation energy =" $INPUT | tail -1| cut -f2 -d"="`
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GM_evGW=`grep "GM@evGW correlation energy =" $INPUT | tail -1 | cut -f2 -d"="`
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BSE1_evGW=`grep "BSE@evGW correlation energy (singlet)" $INPUT | cut -f2 -d"="`
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BSE3_evGW=`grep "BSE@evGW correlation energy (triplet)" $INPUT | cut -f2 -d"="`
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echo -e "\t" $RPA_evGW "\t" $GM_evGW "\t" $BSE1_evGW "\t" $BSE3_evGW
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echo
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echo '*** CIS and TDHF excitation energy (singlet & triplet) ***'
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CIS1_1=`grep "| 1 |" $INPUT | head -1 | cut -f4 -d"|"`
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CIS3_1=`grep "| 1 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
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TDHF1_1=`grep "| 1 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
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TDHF3_1=`grep "| 1 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
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echo -e "\t" $CIS1_1 "\t" $CIS3_1 "\t" $TDHF1_1 "\t" $TDHF3_1
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CIS1_2=`grep "| 2 |" $INPUT | head -1 | cut -f4 -d"|"`
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CIS3_2=`grep "| 2 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
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TDHF1_2=`grep "| 2 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
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TDHF3_2=`grep "| 2 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
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echo -e "\t" $CIS1_2 "\t" $CIS3_2 "\t" $TDHF1_2 "\t" $TDHF3_2
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CIS1_3=`grep "| 3 |" $INPUT | head -1 | cut -f4 -d"|"`
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CIS3_3=`grep "| 3 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
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TDHF1_3=`grep "| 3 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
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TDHF3_3=`grep "| 3 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
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echo -e "\t" $CIS1_3 "\t" $CIS3_3 "\t" $TDHF1_3 "\t" $TDHF3_3
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CIS1_4=`grep "| 4 |" $INPUT | head -1 | cut -f4 -d"|"`
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CIS3_4=`grep "| 4 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
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TDHF1_4=`grep "| 4 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
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TDHF3_4=`grep "| 4 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
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echo -e "\t" $CIS1_4 "\t" $CIS3_4 "\t" $TDHF1_4 "\t" $TDHF3_4
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CIS1_5=`grep "| 5 |" $INPUT | head -1 | cut -f4 -d"|"`
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CIS3_5=`grep "| 5 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
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TDHF1_5=`grep "| 5 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
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TDHF3_5=`grep "| 5 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
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echo -e "\t" $CIS1_5 "\t" $CIS3_5 "\t" $TDHF1_5 "\t" $TDHF3_5
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echo
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echo '*** BSE@G0W0 and BSE@evGW excitation energy (singlet & triplet) ***'
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G0W01_1=`grep "| 1 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
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G0W03_1=`grep "| 1 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
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evGW1_1=`grep "| 1 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
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evGW3_1=`grep "| 1 |" $INPUT | tail -1 | cut -f4 -d"|"`
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echo -e "\t" $G0W01_1 "\t" $G0W03_1 "\t" $evGW1_1 "\t" $evGW3_1
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G0W01_2=`grep "| 2 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
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G0W03_2=`grep "| 2 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
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evGW1_2=`grep "| 2 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
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evGW3_2=`grep "| 2 |" $INPUT | tail -1 | cut -f4 -d"|"`
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echo -e "\t" $G0W01_2 "\t" $G0W03_2 "\t" $evGW1_2 "\t" $evGW3_2
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G0W01_3=`grep "| 3 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
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G0W03_3=`grep "| 3 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
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evGW1_3=`grep "| 3 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
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evGW3_3=`grep "| 3 |" $INPUT | tail -1 | cut -f4 -d"|"`
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echo -e "\t" $G0W01_3 "\t" $G0W03_3 "\t" $evGW1_3 "\t" $evGW3_3
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G0W01_4=`grep "| 4 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
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G0W03_4=`grep "| 4 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
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evGW1_4=`grep "| 4 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
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evGW3_4=`grep "| 4 |" $INPUT | tail -1 | cut -f4 -d"|"`
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echo -e "\t" $G0W01_4 "\t" $G0W03_4 "\t" $evGW1_4 "\t" $evGW3_4
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G0W01_5=`grep "| 5 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
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G0W03_5=`grep "| 5 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
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evGW1_5=`grep "| 5 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
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evGW3_5=`grep "| 5 |" $INPUT | tail -1 | cut -f4 -d"|"`
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echo -e "\t" $G0W01_5 "\t" $G0W03_5 "\t" $evGW1_5 "\t" $evGW3_5
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echo '*** MATHEMATICA OUTPUT ***'
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echo -e "\t" $EHF "\t" $CIS1_1 "\t" $CIS1_2 "\t" $CIS1_3 "\t" $CIS1_4 "\t" $CIS1_5 "\t" $CIS3_1 "\t" $CIS3_2 "\t" $CIS3_3 "\t" $CIS3_4 "\t" $CIS3_5 "\t" $TDHF1_1 "\t" $TDHF1_2 "\t" $TDHF1_3 "\t" $TDHF1_4 "\t" $TDHF1_5 "\t" $TDHF3_1 "\t" $TDHF3_2 "\t" $TDHF3_3 "\t" $TDHF3_4 "\t" $TDHF3_5 "\t" $RPA_G0W0 "\t" $GM_G0W0 "\t" $BSE1_G0W0 "\t" $BSE3_G0W0 "\t" $G0W01_1 "\t" $G0W01_2 "\t" $G0W01_3 "\t" $G0W01_4 "\t" $G0W01_5 "\t" $G0W03_1 "\t" $G0W03_2 "\t" $G0W03_3 "\t" $G0W03_4 "\t" $G0W03_5 "\t" $RPA_evGW "\t" $GM_evGW "\t" $BSE1_evGW "\t" $BSE3_evGW "\t" $evGW1_1 "\t" $evGW1_2 "\t" $evGW1_3 "\t" $evGW1_4 "\t" $evGW1_5 "\t" $evGW3_1 "\t" $evGW3_2 "\t" $evGW3_3 "\t" $evGW3_4 "\t" $evGW3_5
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echo '*** DONE ***'
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