mirror of
https://github.com/pfloos/quack
synced 2024-07-04 02:16:06 +02:00
87 lines
2.0 KiB
Bash
Executable File
87 lines
2.0 KiB
Bash
Executable File
#! /bin/bash
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for i in *.out
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do
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echo
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echo '***********************'
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echo '*** ' $i ' ***'
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echo '***********************'
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echo
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echo
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echo '--- HF information ---'
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echo
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grep "Hartree-Fock energy" $i
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grep "HF HOMO energy (eV):" $i
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grep "HF LUMO energy (eV):" $i
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grep "HF HOMO-LUMO gap (eV):" $i
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echo
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echo '--- WFT information ---'
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echo
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grep "Ec(MP2) =" $i
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grep "Ec(CCSD) =" $i
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grep "Ec(CCSD(T)) =" $i
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echo
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echo '--- CIS excitation energy (singlet & triplet) ---'
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echo
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grep "| 1 |" $i | head -1 | cut -f4 -d"|"
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grep "| 1 |" $i | head -2 | cut -f4 -d"|" | tail -1
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echo
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echo '--- TDHF excitation energy (singlet & triplet) ---'
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echo
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grep "| 1 |" $i | head -3 | cut -f4 -d"|" | tail -1
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grep "| 1 |" $i | head -4 | cut -f4 -d"|" | tail -1
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echo
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echo '--- GF2 information ---'
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echo
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grep "GF2 HOMO energy (eV):" $i | tail -1
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grep "GF2 LUMO energy (eV):" $i | tail -1
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grep "GF2 HOMO-LUMO gap (eV):" $i | tail -1
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echo
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echo '--- G0W0 information ---'
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echo
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grep "G0W0 HOMO energy (eV):" $i
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grep "G0W0 LUMO energy (eV):" $i
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grep "G0W0 HOMO-LUMO gap (eV):" $i
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grep "G0W0 RPA total energy =" $i
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grep "G0W0 GM total energy =" $i
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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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grep "| 1 |" $i | head -6 | cut -f4 -d"|" | tail -1
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grep "| 1 |" $i | head -7 | cut -f4 -d"|" | tail -1
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echo
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echo '--- evGW information ---'
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echo
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grep "evGW HOMO energy (eV):" $i | tail -1
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grep "evGW LUMO energy (eV):" $i | tail -1
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grep "evGW HOMO-LUMO gap (eV):" $i | tail -1
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grep "evGW RPA total energy =" $i | tail -1
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grep "evGW GM total energy =" $i | tail -1
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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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grep "| 1 |" $i | tail -2 | head -1 | cut -f4 -d"|"
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grep "| 1 |" $i | tail -1 | cut -f4 -d"|"
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echo
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echo '*** DONE ***'
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echo
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done
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