mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:42 +01:00
19 lines
562 B
Bash
Executable File
19 lines
562 B
Bash
Executable File
#! /bin/bash
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if [ $# -ne 2 ]
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then
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echo "You need two arguments [Number of electrons] [BasisSetSize] !!"
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fi
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if [ $# = 2 ]
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then
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cp examples/molecule.Sph_"$1" input/molecule
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cp examples/basis.Sph.Ylm"$2" input/basis
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cp ~/Integrals/QuAcK_Sph/Sph_ERI_"$2".dat ~/Integrals/QuAcK_Sph/ERI.dat
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cp ~/Integrals/QuAcK_Sph/Sph_Kin_"$2".dat ~/Integrals/QuAcK_Sph/Kin.dat
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cp ~/Integrals/QuAcK_Sph/Sph_Nuc_"$2".dat ~/Integrals/QuAcK_Sph/Nuc.dat
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cp ~/Integrals/QuAcK_Sph/Sph_Ov_"$2".dat ~/Integrals/QuAcK_Sph/Ov.dat
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./bin/QuAcK | tee sph.out
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./extract_sph.sh sph.out
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fi
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