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Fix for energies of virtual Pipek-Mezey (PM) localized orbitals #1063

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merged 1 commit into from
Jan 16, 2025
Merged

Fix for energies of virtual Pipek-Mezey (PM) localized orbitals #1063

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1 change: 1 addition & 0 deletions QA/doafewqmtests.mpi
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Original file line number Diff line number Diff line change
Expand Up @@ -59,6 +59,7 @@ fi
./runtests.mpi.unix procs $np localize-ibo-aa
./runtests.mpi.unix procs $np localize-ibo-allyl
./runtests.mpi.unix procs $np localize-pm-allyl
./runtests.mpi.unix procs $np localize-pm-aa
#
#--- relativity tests
./runtests.mpi.unix procs $np x2c-h2se
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2 changes: 2 additions & 0 deletions QA/doqmtests.mpi
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Expand Up @@ -350,6 +350,8 @@ let "myexit+=$?"
let "myexit+=$?"
./runtests.mpi.unix procs $np localize-pm-allyl
let "myexit+=$?"
./runtests.mpi.unix procs $np localize-pm-aa
let "myexit+=$?"
#
#--- range-separated functionals tests
./runtests.mpi.unix procs $np acr-camb3lyp-cdfit
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36 changes: 36 additions & 0 deletions QA/tests/localize-pm-aa/localize-pm-aa.nw
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@@ -0,0 +1,36 @@
echo
start testjob

memory 200 mb

geometry noautoz units angstrom
symmetry c1
C 1.9750101 -0.0359056 0.0000000
C 0.8155445 0.6290773 0.0000000
C -0.4769136 -0.0990005 0.0000000
O -0.6246729 -1.3065879 0.0000000
O -1.5290139 0.7740207 0.0000000
H 1.9795702 -1.1269710 0.0000000
H 2.9318898 0.4848390 0.0000000
H 0.7696874 1.7186370 0.0000000
H -2.3334997 0.2190058 0.0000000
end

basis "ao basis" spherical print
* library def2-SVP
end

dft
XC hfexch
direct
noio
convergence energy 1e-10
end

property
localization pm 2
end

task scf property


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