mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
20 lines
595 B
Bash
Executable File
20 lines
595 B
Bash
Executable File
#! /bin/bash
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MOL="H2"
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BASIS="cc-pvqz"
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R_START=1.397
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R_END=1.400
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DR=0.001
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for R in $(seq $R_START $DR $R_END)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 1 1 0 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " H 0. 0. 0." >> examples/molecule.$MOL
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echo " H 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
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done
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