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Initial maximum overlap method #955

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merged 3 commits into from
Mar 1, 2024
Merged

Initial maximum overlap method #955

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e4b344a
Initial maximum overlap method
edoapra Feb 29, 2024
6d2b336
boron IMOM test
edoapra Feb 29, 2024
7029680
remove SIMINT_VECTOR definition
edoapra Mar 1, 2024
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1 change: 0 additions & 1 deletion .github/workflows/github_actions.yml
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Expand Up @@ -429,7 +429,6 @@ jobs:
CC: ${{ matrix.cc }}
COMEX_MAX_NB_OUTSTANDING: 4
SIMINT_MAXAM: 4
SIMINT_VECTOR: avx2
BLAS_ENV: ${{ matrix.blas }}
BLAS_SIZE: ${{ matrix.blas_size }}
USE_OPENMP: ${{ matrix.use_openmp }}
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4 changes: 4 additions & 0 deletions QA/doqmtests.mpi
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Expand Up @@ -601,6 +601,10 @@ if [[ ! -z "${BUILD_ELPA}" ]]; then
./runtests.mpi.unix procs $np siosi3_elpa
let "myexit+=$?"
fi
./runtests.mpi.unix procs $np dft_formaldehyde_mom
let "myexit+=$?"
./runtests.mpi.unix procs $np dft_boron_imom
let "myexit+=$?"
#--- if we only want quick tests get out now!
if [[ "$what" == "fast" ]]; then
echo
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39 changes: 39 additions & 0 deletions QA/tests/dft_boron_imom/dft_boron_imom.nw
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@@ -0,0 +1,39 @@
echo
start
# 2 2P (2px -> 3py) state of boron
# https://dx.doi.org/10.1021/acs.jctc.0c00502

geometry
symmetry c2v
B 0. 0. 0.
end

BASIS "ao basis" spherical
* library aug-cc-pvtz
END

dft
xc hfexch
mult 2
vectors input atomic output boron_ground.mos
end
task dft

dft
max_ovl
mult 2
xc hfexch
vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos
convergence lshift 0. density 1d-9
end

set dft:imom t
task dft


dft
vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos
end

set dft:imom f
task dft
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