mirror of https://github.com/pfloos/quack
65 lines
2.6 KiB
Bash
Executable File
65 lines
2.6 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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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=`grep "| 1 |" $INPUT | head -1 | cut -f4 -d"|"`
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CIS3=`grep "| 1 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
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TDHF1=`grep "| 1 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
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TDHF3=`grep "| 1 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
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echo -e "\t" $CIS1 "\t" $CIS3 "\t" $TDHF1 "\t" $TDHF3
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echo
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echo '*** BSE@G0W0 and BSE@evGW excitation energy (singlet & triplet) ***'
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G0W01=`grep "| 1 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
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G0W03=`grep "| 1 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
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evGW1=`grep "| 1 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
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evGW3=`grep "| 1 |" $INPUT | tail -1 | cut -f4 -d"|"`
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echo -e "\t" $G0W01 "\t" $G0W03 "\t" $evGW1 "\t" $evGW3
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echo
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echo '*** DONE ***'
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