File: test_roks.sh

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#!/bin/sh

currtestdirname=tmpdir_test_roks

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.roks

echo

echo Testing Li ROHF 3-21G
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
Li    0      0     0
EOF
basis = "3-21G"
spin_polarization = 1
scf.min_number_of_iterations = 2
scf.force_restricted = 1
run "HF"
EOINPUT
if
check_final_energy -7.381510983 1e-7 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi

rm ergoscf.out density.bin

echo Testing O2 SVWN5/6-31Gss
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
O   0   0   0
O   0   0   2.2810
EOF
basis = "6-31Gss"
spin_polarization=2
scf.force_restricted = 1
XC.radint = 1e-9
XC.angint = 30
XC.angmin = 6
XC.type = "LMG"
run "LDA"
EOINPUT
if
check_final_energy -149.250773843 1e-7 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi

rm ergoscf.out density.bin


echo Testing H2O[+] B3LYP/6-31Gss
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
O        -0.034119    0.000000   -0.287789
H         0.798604    0.000000    0.168673
H        -0.764486    0.000000    0.319117
EOF
basis = "6-31Gss"
charge = 1
spin_polarization = 1
scf.force_restricted = 1
#use_simple_starting_guess = 1
XC.type="GC2"
XC.radint = 1e-9
XC.angint = 30
XC.angmin = 6
scf.convergence_threshold = 1e-5
use_simple_starting_guess = 1
run "B3LYP"
EOINPUT
if
check_final_energy -75.860561961 4e-7 ;
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 Restricted Open-shell tests completed successfully!
echo