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fix for VEM optimization issue nwchemgit#1030
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edoapra committed Oct 17, 2024
1 parent 0b49280 commit 1976681
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Showing 5 changed files with 28,953 additions and 15 deletions.
2 changes: 2 additions & 0 deletions QA/doqmtests.mpi
Original file line number Diff line number Diff line change
Expand Up @@ -728,6 +728,8 @@ let "myexit+=$?"
let "myexit+=$?"
./runtests.mpi.unix procs $np p2ta-vem
let "myexit+=$?"
./runtests.mpi.unix procs $np tddftvem_n2_opt
let "myexit+=$?"
if [[ "$what" != "flaky" ]]; then
echo
echo "the number of failed tests is" $myexit
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40 changes: 40 additions & 0 deletions QA/tests/tddftvem_n2_opt/tddftvem_n2_opt.nw
Original file line number Diff line number Diff line change
@@ -0,0 +1,40 @@
start

echo

title "VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST"

charge 0

geometry
symmetry d2h
N 0.0 0.0 -0.6
N 0.0 0.0 0.6
end

basis spherical
N library 6-31G**
end

dft
xc b3lyp
end
driver
clear
end
cosmo
do_cosmo_vem 1
solvent dmso
end
tddft
nroots 1
algorithm 1
notriplet
target 1
civecs
grad
root 1
solve_thresh 1d-05
end
end
task tddft optimize
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