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|
#!/bin/sh
currtestdirname=tmpdir_test_extracharges
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.extracharges
echo
echo '1' > temp_molecule.xyz
echo '' >> temp_molecule.xyz
echo 'H 0.0 0.0 0.0' >> temp_molecule.xyz
echo '1' > temp_extra_charges.xyz
echo '' >> temp_extra_charges.xyz
echo 'H 0.0 0.0 0.5' >> temp_extra_charges.xyz
echo Testing H2 HF/cc-pVTZ with one of the H atoms given as "extra charge"
rm -f ergoscf.out
./ergo -m temp_molecule.xyz -c temp_extra_charges.xyz -g temp_extra_charges.xyz <<EOINPUT > /dev/null
basis = "cc-pVTZ"
ghost_basis = "cc-pVTZ"
charge = -1
extra_charges_atom_charge_h = 1
run "HF"
EOINPUT
if
# Use reference energy corrected for missing nuclear_repulsion_energy
check_final_energy -2.12166118866 1e-7 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
echo
echo '3' > temp_molecule.xyz
echo '' >> temp_molecule.xyz
echo 'O 0.457627840 -0.311951930 0.082447166' >> temp_molecule.xyz
echo 'H 0.457627840 0.594655950 -0.201387561' >> temp_molecule.xyz
echo 'H -0.302917789 -0.472814751 0.628518998' >> temp_molecule.xyz
echo '3' > temp_extra_charges.xyz
echo '' >> temp_extra_charges.xyz
echo 'O -0.463040796 0.126316403 2.021879464' >> temp_extra_charges.xyz
echo 'H -0.463040796 -0.809137147 2.187489411' >> temp_extra_charges.xyz
echo 'H 0.381674058 0.386221704 1.673444396' >> temp_extra_charges.xyz
echo Testing two-h2o PBE0/3-21G with one of the molecules given as "extra charges"
rm -f ergoscf.out
./ergo -m temp_molecule.xyz -c temp_extra_charges.xyz -g temp_extra_charges.xyz <<EOINPUT > /dev/null
basis = "3-21G"
ghost_basis = "3-21G"
charge = -10
extra_charges_atom_charge_h = 1
extra_charges_atom_charge_o = 8
# make sure to use a grid that gives grid points where the density is; not only on atoms
XC.type="HICU"
XC.hicu_max_error = 1e-8
run "PBE0"
EOINPUT
if
check_final_energy -186.35911209 5e-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 extra-charges tests completed successfully!
echo
|
