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|
#!/bin/sh
currtestdirname=tmpdir_test_dft_hybrid
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.dfthybrid
echo
echo Testing h2o B3LYP/6-31G** using g03-style B3LYP
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
O 0.0 0.0 0.0
H -1.809 0.0 0.0
H 0.453549 1.751221 0.0
EOF
basis = "6-31Gss"
XC.type="LMG"
XC.radint=1e-13
run "B3LYP-G"
EOINPUT
if
check_final_energy -76.4180487 1e-5 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
echo Testing cnof B3LYP/6-31G using g03-style B3LYP
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
C 0.0 0.0 0.0
N 1.3 0.2 0.4
O 1.5 -0.4 2.0
F -0.9 2.0 0.5
EOF
basis = "6-31G"
XC.type="Turbo"
XC.radint=1e-10
scf.convergence_threshold = 1e-6
run "B3LYP-G"
EOINPUT
if
check_final_energy -265.391329 1e-5 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
echo Testing sih4 BHandHLYP/6-31G**
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
Si 0.0000 0.0000 0.0000
H 0.9385 0.9654 0.6265
H 0.7506 -1.2008 -0.4472
H -1.0315 -0.4013 0.9900
H -0.6575 0.6367 -1.1694
EOF
basis = "6-31Gss"
run "BHandHLYP"
EOINPUT
if
check_final_energy -291.857715 5e-5 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
echo Testing sih3[-] UBHandHLYP/6-31G**
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
Si 0.0000 0.0000 0.0000
H 0.9385 0.9654 0.6265
H 0.7506 -1.2008 -0.4472
H -1.0315 -0.4013 0.9900
EOF
charge = -1
basis = "6-31Gss"
scf.force_unrestricted = 1
run "BHandHLYP"
EOINPUT
if
check_final_energy -291.223592 5e-5 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
echo Testing sih3 UBHandHLYP/6-31G**
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
Si 0.0000 0.0000 0.0000
H 0.9385 0.9654 0.6265
H 0.7506 -1.2008 -0.4472
H -1.0315 -0.4013 0.9900
EOF
spin_polarization = 1
basis = "6-31Gss"
run "BHandHLYP"
EOINPUT
if
check_final_energy -291.2083758 5e-5 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
echo Testing nh3[+] UB3LYP/6-31G** using g03-style B3LYP
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
N 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.012316
H 0.969771 0.000000 -0.290392
H -0.390071 0.887881 -0.290336
EOF
charge = 1
spin_polarization = 1
basis = "6-31Gss"
run "B3LYP-G"
EOINPUT
if
check_final_energy -56.163575 1e-5 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_final_S2 0.752352 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 Hybrid DFT tests completed successfully!
echo
|
