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|
#!/bin/sh
currtestdirname=tmpdir_test_ci
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.ci
echo
echo Testing h2 FCI 6-31G**
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
H 0.0 0.0 0.0
H 0.0 0.0 1.4
EOF
basis = "6-31Gss"
scf.force_unrestricted = 1
do_ci_after_scf = 1
run "HF"
EOINPUT
if
check_final_ci_corr_energy -0.03387 1e-6 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
echo Testing h2o FCI STO-3G
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 = "STO-3G"
scf.force_unrestricted = 1
do_ci_after_scf = 1
run "HF"
EOINPUT
if
check_final_ci_energy -75.0124258 1e-7 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
echo Testing h2o[+] FCI STO-3G
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 = "STO-3G"
scf.force_unrestricted = 1
charge = 1
spin_polarization = 1
do_ci_after_scf = 1
run "HF"
EOINPUT
if
check_final_ci_energy -74.6947713 1e-7 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
echo Testing 2h2 FCI 6-31G
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
H 0.1 0.2 0.3
H 0.3 0.1 1.4
H 2.2 1.1 0.2
H 2.1 1.2 1.5
EOF
basis = "6-31G"
scf.force_unrestricted = 1
do_ci_after_scf = 1
run "HF"
EOINPUT
if
check_final_ci_energy -2.1313212 1e-7 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if
check_dipole_ci x -0.0307588 1e-5 ;
then
echo Dipole X OK
else
echo ERROR in Dipole X
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if
check_dipole_ci y -0.016494 1e-5 ;
then
echo Dipole Y OK
else
echo ERROR in Dipole Y
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if
check_dipole_ci z -0.0020535 1e-5 ;
then
echo Dipole Z OK
else
echo ERROR in Dipole Z
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
echo Testing 2h2 FCI 6-31G with electric field x
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
H 0.1 0.2 0.3
H 0.3 0.1 1.4
H 2.2 1.1 0.2
H 2.1 1.2 1.5
EOF
basis = "6-31G"
scf.force_unrestricted = 1
scf.electric_field_x = -0.03
do_ci_after_scf = 1
run "HF"
EOINPUT
if
check_final_ci_energy -2.1307395 1e-7 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
echo Testing 2h2 FCI 6-31G with electric field y
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
H 0.1 0.2 0.3
H 0.3 0.1 1.4
H 2.2 1.1 0.2
H 2.1 1.2 1.5
EOF
basis = "6-31G"
scf.force_unrestricted = 1
scf.electric_field_y = -0.02
do_ci_after_scf = 1
run "HF"
EOINPUT
if
check_final_ci_energy -2.1310579 1e-7 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
echo Testing 2h2 FCI 6-31G with electric field z
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
H 0.1 0.2 0.3
H 0.3 0.1 1.4
H 2.2 1.1 0.2
H 2.1 1.2 1.5
EOF
basis = "6-31G"
scf.force_unrestricted = 1
scf.electric_field_z = -0.05
do_ci_after_scf = 1
run "HF"
EOINPUT
if
check_final_ci_energy -2.141479 1e-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 Configuration Interaction [CI] tests completed successfully!
echo
|
