File: test_hf_fd.sh

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#!/bin/sh

currtestdirname=tmpdir_test_hf_fd

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
    exit 0
fi

errorfilename=ergoscf.out.error.hffd

echo


echo Testing h2o HF/Ahlrichs-VTZ with Fermi-Dirac smearing at T=20000K
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
O   0.000000000000000   0.000000000000000   0.000000000000000
H  -0.957281569814700   0.000000000000000   0.000000000000000
H   0.240007793647257   0.926706239896334   0.000000000000000
EOF
basis = "Ahlrichs-VTZ"
# Using conversion factor 3.166815e-06 from Kelvin to a.u.
scf.electronic_temperature = 0.0633363
scf.use_diagonalization = 1
scf.use_diis_always = 1
run "HF"
EOINPUT
if 
check_final_energy -76.00838544 1e-6 ; 
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi


echo Testing cnof HF/6-31G with Fermi-Dirac smearing at T=20000K
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
C   0.000000000000000   0.000000000000000   0.000000000000000
N   0.687930370790000   0.105835441660000   0.211670883320000
O   0.793765812450000  -0.211670883320000   1.058354416600000
F  -0.476259487470000   1.058354416600000   0.264588604150000
EOF
basis = "6-31G"
# Using conversion factor 3.166815e-06 from Kelvin to a.u.
scf.electronic_temperature = 0.0633363
scf.use_diagonalization = 1
scf.use_diis_always = 1
run "HF"
EOINPUT
if 
check_final_energy -264.0295861799 1e-6 ; 
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 Hartree-Fock Fermi-Dirac T tests completed successfully!
echo