mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:53 +01:00
18 lines
349 B
Plaintext
18 lines
349 B
Plaintext
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#! /bin/bash
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if [ $# -ne 1 ]
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then
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echo "You need one argument [BasisSetSize] !!"
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fi
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if [ $# = 1 ]
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then
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cp examples/molecule.Sph input/molecule
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cp examples/basis.Sph.Ylm"$1" input/basis
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cp int/Sph_ERI_"$1".dat int/ERI.dat
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cp int/Sph_Kin_"$1".dat int/Kin.dat
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cp int/Sph_Nuc_"$1".dat int/Nuc.dat
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cp int/Sph_Ov_"$1".dat int/Ov.dat
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./bin/MCQC
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fi
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