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#!/bin/sh
currtestdirname=tmpdir_test_tdhf_dynamics
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.tdhfdynamics
echo
echo Testing H2 HF/6-311++Gss followed by TDHF electron dynamics
rm -f ergoscf.out
./ergo <<EOINPUT
use_simple_starting_guess = 1
scf.convergence_threshold = 1e-5
do_electron_dynamics_after_scf = 1
J_K.threshold_1el = 1e-13
J_K.threshold_2el_J = 1e-12
J_K.threshold_2el_K = 1e-10
basis = "6-311++Gss"
molecule_inline Angstrom
H 0.0 0.0 0.7354
H 0.0 0.0 0.0
EOF
run "HF"
EOINPUT
if
check_final_energy -1.1325074 1e-5 ;
then
echo Energy OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
# Check instantaneous dipole values. For values that are
# minima or maxima we use a tighter error tolerance since
# those values should be easier to reproduce, less
# dependent on small shifts in time.
if
check_tdhf_dipole_at_time 0 -0.00000 1e-2 ;
then
echo Dipole value at time 0 OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_tdhf_dipole_at_time 14 0.10866 1e-2 ;
then
echo Dipole value at time 14 OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_tdhf_dipole_at_time 21 0.14173 1e-2 ;
then
echo Dipole value at time 21 OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_tdhf_dipole_at_time 28 0.08504 2e-2 ;
then
echo Dipole value at time 28 OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_tdhf_dipole_at_time 45 -0.34016 1e-2 ;
then
echo Dipole value at time 45 OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_tdhf_dipole_at_time 49 -0.37323 2e-2 ;
then
echo Dipole value at time 49 OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_tdhf_dipole_at_time 54 -0.34016 3e-2 ;
then
echo Dipole value at time 54 OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_tdhf_dipole_at_time 75 0.47717 2e-2 ;
then
echo Dipole value at time 75 OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_tdhf_dipole_at_time 79 0.50079 1e-2 ;
then
echo Dipole value at time 79 OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_tdhf_dipole_at_time 83 0.46299 2e-2 ;
then
echo Dipole value at time 83 OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_tdhf_dipole_at_time 105 -0.44409 3e-2 ;
then
echo Dipole value at time 105 OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_tdhf_dipole_at_time 107 -0.47717 1e-2 ;
then
echo Dipole value at time 107 OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_tdhf_dipole_at_time 110 -0.45354 1e-2 ;
then
echo Dipole value at time 110 OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_tdhf_dipole_at_time 114 -0.48189 1e-2 ;
then
echo Dipole value at time 114 OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
if
check_tdhf_dipole_at_time 116 -0.43465 2e-2 ;
then
echo Dipole value at time 116 OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
# More data if needed:
# (this data is supposed to be (almost) from fig 4a
# in Li et al Phys. Chem. Chem. Phys., 2005, 7, 233–239:
# "A time-dependent Hartree-Fock approach for studying the electronic optical response of molecules in intense fields"
#
# The values were produced by Elias pointing with the mouse
# and looking at pixel indexes in gimp, so they are only rough values.
#
# 0.00000 -0.00000
# 13.50932 0.10866
# 20.96273 0.14173
# 27.95031 0.08504
# 31.67702 0.00472
# 45.18634 -0.34016
# 49.37888 -0.37323
# 53.57143 -0.34016
# 64.75155 0.10394
# 75.46584 0.47717
# 78.72671 0.50079
# 82.91925 0.46299
# 88.97516 0.26457
# 93.63354 0.00472
# 99.68944 -0.20315
# 104.81366 -0.44409
# 106.67702 -0.47717
# 110.40373 -0.45354
# 114.13043 -0.48189
# 116.45963 -0.43465
# 123.44720 -0.05669
# 130.90062 0.20315
# 134.62733 0.35906
# 136.95652 0.39685
# 141.61491 0.30709
# 145.34161 0.35906
# 148.13665 0.29291
# 153.26087 0.04252
# 155.12422 -0.00000
# 158.85093 0.02835
# 160.71429 -0.00945
# 163.50932 -0.14173
# 166.30435 -0.21260
# 172.82609 -0.04252
# 177.95031 -0.11811
# 187.26708 0.04724
# 194.25466 -0.06142
# 200.77640 0.08504
# 207.29814 -0.08504
# 213.35404 0.08976
# 219.40994 -0.06614
# 225.00000 0.04724
cd ..
rm -r $currtestdirname
echo
echo TDHF-dynamics tests completed successfully!
echo
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