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# ae.sh -- Script to run all-electron atomic calculations
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# Usage: ae.sh <name.inp>
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DEFAULT_DIR=../../Utils
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ATOM_UTILS_DIR=${ATOM_UTILS_DIR:-${DEFAULT_DIR}}
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default="../../../atm"
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prog=${ATOM_PROGRAM:-$default}
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echo "Usage: $0 <name.inp>"
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name=`basename $1 .inp`
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echo "Directory $name exists. Please delete it first"
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mkdir $name ; cd $name
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# This speeds up calculations with the van der Waals functional
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# The environmental variable has to be set in advance, or in
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# the command-line itself, as in
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# VDW_KERNEL_TABLE=/some/path/to/vdw_kernel.table sh ae.sh File.inp
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if [ -r "$VDW_KERNEL_TABLE" ]
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cp $VDW_KERNEL_TABLE ./vdw_kernel.table
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echo "Copying vdw kernel table from $VDW_KERNEL_TABLE"
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echo "==> Output data in directory $name"
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# Copy relevant plotting scripts
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for i in charge vcharge vspin ae ; do
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cp -f ${ATOM_UTILS_DIR}/$i.gps .
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cp -f ${ATOM_UTILS_DIR}/$i.gplot .