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#!/usr/bin/env bash
# This Source Code Form is subject to the terms of the Mozilla Public
# License, v. 2.0. If a copy of the MPL was not distributed with this
# file, You can obtain one at http://mozilla.org/MPL/2.0/.
if [ -z "$srcdir" ]; then
srcdir="./"
fi
if [ -z "$builddir" ]; then
builddir="./"
fi
systems="H Li BrOH BrOH+"
funcs=$*
if [[ "$funcs" = "" ]]; then
funcs=$(awk '{print $2}' ${builddir}../src/xc_funcs.h)
fi
for func in $funcs; do
# Make sure name is in correct format
func=$(echo $func | awk '{print tolower($0)}' | sed 's/^xc_//g')
echo "processing $func"
dir=${func%%_*}
tmp=${func//${dir}_/}
if [ "x$dir" = "xhyb" ]; then
dir=${dir}_${tmp%%_*}
tmp=${func//${dir}_/}
fi
dir=${dir}_${tmp%%_*}
for system in $systems; do
for spin in pol unpol; do
if [ "x$spin" = "xunpol" ]; then
nspin=1
else
nspin=2
fi
for order in 0 1; do # change to 0 1 2 to get also fxc
refname=$func.$system.$spin.$order
$builddir/xc-regression $func $nspin $order $srcdir/input/$system $srcdir/regression/$dir/$refname > /dev/null
rm -f $srcdir/regression/$dir/$refname.bz2
bzip2 $srcdir/regression/$dir/$refname
done
done
done
done
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