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#!/bin/sh
currtestdirname=tmpdir_test_fmm_b3lyp
if test "$top_builddir" = ""; then
top_builddir=..
fi
if test "$top_srcdir" = ""; then
top_srcdir=..
fi
. "$top_srcdir"/test/functions
# Run each test in a separate directory, to allow "make check -j" to work properly.
currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir
rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname
ln -s "$top_builddir_pwd"/source/ergo ./ergo
if test `./ergo -e precision` = 'single'; then
echo SKIPPED
cd .. ; rm -r $currtestdirname
exit 0
fi
errorfilename=ergoscf.out.error.fmmb3lyp
echo
echo Testing four_h2o B3LYP/6-31G using FMM and g03-style B3LYP
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
H 8.675000 0.000000 -16.640000
H 9.579936 0.000000 -17.920455
H 7.203213 0.037757 -17.673336
H 8.108149 0.037757 -18.953791
H 9.241330 0.571501 -2.493601
H 10.146266 0.571501 -3.774055
H 7.134485 0.659897 -2.982496
H 8.039421 0.659897 -4.262951
O 8.675000 0.000000 -17.600000
O 7.203213 0.037757 -18.633336
O 9.241330 0.571501 -3.453601
O 7.134485 0.659897 -3.942496
EOF
basis = "6-31G"
scf.convergence_threshold = 1e-6
XC.sparse_mode=1
XC.radint=1e-10
XC.angint = 34
run "B3LYP-G"
EOINPUT
if
check_final_energy -305.3893598 1e-5 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
cd ..
rm -r $currtestdirname
echo
echo FMM B3LYP tests completed successfully!
echo
|
