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|
#!/bin/sh
currtestdirname=tmpdir_test_input_args
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.inputargs
echo
echo Testing nh3[+] UHF/6-31G** with -e arguments and regular input file
rm -f ergoscf.out
echo molecule_inline Angstrom > tmp_ergo_arg_test_input_file.ego
echo N 0.000000 0.000000 0.000000 >> tmp_ergo_arg_test_input_file.ego
echo H 0.000000 0.000000 1.012316 >> tmp_ergo_arg_test_input_file.ego
echo H 0.969771 0.000000 -0.290392 >> tmp_ergo_arg_test_input_file.ego
echo H -0.390071 0.887881 -0.290336 >> tmp_ergo_arg_test_input_file.ego
echo EOF >> tmp_ergo_arg_test_input_file.ego
echo basis = \"6-31Gss\" >> tmp_ergo_arg_test_input_file.ego
echo run \"HF\" >> tmp_ergo_arg_test_input_file.ego
./ergo -e "charge = 1" -e "spin_polarization = 1" tmp_ergo_arg_test_input_file.ego > /dev/null
if
check_final_energy -55.8546235 1e-6 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_final_S2 0.757013 1e-6 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
# Do the same test again, but this time with the molecule specified using a -m argument
echo Testing nh3[+] UHF/6-31G** with -e args, -m molecule arg, and regular input file
rm -f ergoscf.out
echo 4 > tmp_ergo_arg_test_mol.xyz
echo >> tmp_ergo_arg_test_mol.xyz
echo N 0.000000 0.000000 0.000000 >> tmp_ergo_arg_test_mol.xyz
echo H 0.000000 0.000000 1.012316 >> tmp_ergo_arg_test_mol.xyz
echo H 0.969771 0.000000 -0.290392 >> tmp_ergo_arg_test_mol.xyz
echo H -0.390071 0.887881 -0.290336 >> tmp_ergo_arg_test_mol.xyz
echo basis = \"6-31Gss\" > tmp_ergo_arg_test_input_file.ego
echo run \"HF\" >> tmp_ergo_arg_test_input_file.ego
./ergo -m tmp_ergo_arg_test_mol.xyz -e "charge = 1" -e "spin_polarization = 1" tmp_ergo_arg_test_input_file.ego > /dev/null
if
check_final_energy -55.8546235 1e-6 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_final_S2 0.757013 1e-6 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
# Do the same test again, but this time with the molecule as a .mol file specified using a -m argument
echo Testing nh3[+] UHF/6-31G** with -e args, -m molecule mol arg, and regular input file
rm -f ergoscf.out
echo BASIS > tmp_ergo_arg_test_mol.mol
echo STO-3G >> tmp_ergo_arg_test_mol.mol
echo Test calculation >> tmp_ergo_arg_test_mol.mol
echo ----------------------------------- >> tmp_ergo_arg_test_mol.mol
echo Atomtypes=2 Angstrom >> tmp_ergo_arg_test_mol.mol
echo 7. 1 >> tmp_ergo_arg_test_mol.mol
echo N 0.000000 0.000000 0.000000 >> tmp_ergo_arg_test_mol.mol
echo 1. 3 >> tmp_ergo_arg_test_mol.mol
echo H 0.000000 0.000000 1.012316 >> tmp_ergo_arg_test_mol.mol
echo H 0.969771 0.000000 -0.290392 >> tmp_ergo_arg_test_mol.mol
echo H -0.390071 0.887881 -0.290336 >> tmp_ergo_arg_test_mol.mol
echo basis = \"6-31Gss\" > tmp_ergo_arg_test_input_file.ego
echo run \"HF\" >> tmp_ergo_arg_test_input_file.ego
./ergo -m tmp_ergo_arg_test_mol.mol -e "charge = 1" -e "spin_polarization = 1" tmp_ergo_arg_test_input_file.ego > /dev/null
if
check_final_energy -55.8546235 1e-6 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_final_S2 0.757013 1e-6 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
# Do the same test again, but this time with two different input files
echo Testing nh3[+] UHF/6-31G** with -e arguments and two input files
rm -f ergoscf.out
echo molecule_inline Angstrom > tmp_ergo_arg_test_input_file_1.ego
echo N 0.000000 0.000000 0.000000 >> tmp_ergo_arg_test_input_file_1.ego
echo H 0.000000 0.000000 1.012316 >> tmp_ergo_arg_test_input_file_1.ego
echo H 0.969771 0.000000 -0.290392 >> tmp_ergo_arg_test_input_file_1.ego
echo H -0.390071 0.887881 -0.290336 >> tmp_ergo_arg_test_input_file_1.ego
echo EOF >> tmp_ergo_arg_test_input_file_1.ego
echo basis = \"6-31Gss\" > tmp_ergo_arg_test_input_file_2.ego
echo run \"HF\" >> tmp_ergo_arg_test_input_file_2.ego
./ergo -e "charge = 1" -e "spin_polarization = 1" tmp_ergo_arg_test_input_file_1.ego tmp_ergo_arg_test_input_file_2.ego > /dev/null
if
check_final_energy -55.8546235 1e-6 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_final_S2 0.757013 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 Input arguments tests completed successfully!
echo
|
