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Fixes GW calculations when symmetry is on
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5 changed files with 1052 additions and 1 deletions
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@ -569,6 +569,8 @@ let "myexit+=$?"
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let "myexit+=$?"
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./runtests.mpi.unix procs $np gw_openshell
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let "myexit+=$?"
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./runtests.mpi.unix procs $np gw_symmetry
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let "myexit+=$?"
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# x2c
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./runtests.mpi.unix procs $np x2c-h2se
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let "myexit+=$?"
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42
QA/tests/gw_symmetry/gw_symmetry.nw
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42
QA/tests/gw_symmetry/gw_symmetry.nw
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@ -0,0 +1,42 @@
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title "GW Methane Td"
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start
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echo
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memory 2000 mb
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geometry units au
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c 0.0000000 0.0000000 0.0000000
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h 1.1828637 1.1828637 1.1828637
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symmetry group Td
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end
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basis "ao basis" bse spherical
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* library cc-pvtz
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end
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basis "ri basis" bse spherical
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* library cc-pvtz-rifit
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end
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dft
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direct
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grid nodisk
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tolerances acccoul 12
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noprint "final vectors analysis"
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xc pbe96
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end
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gw
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states alpha occ 1
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end
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task dft gw
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dft
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sym off
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end
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task dft gw
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1005
QA/tests/gw_symmetry/gw_symmetry.out
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1005
QA/tests/gw_symmetry/gw_symmetry.out
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File diff suppressed because it is too large
Load diff
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@ -131,6 +131,8 @@ c
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if (.not.ma_push_get(mt_dbl,2*nbf_ao,'vxc temp',l_tmp,k_tmp))
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$ call errquit(pname//'failed to allocate temp',0,MA_ERR)
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do isp=1,ipol
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if (oskel)
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$ call sym_symmetrize(geom, ao_bas_han, .false., g_vxc(isp))
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call ga_dgemm('n','n',nbf_ao,nmo,nbf_ao,1.0d0,g_vxc(isp),
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$ pars%g_movecs(isp),0.0d0,g_dens(isp))
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do imo=1,nmo
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@ -123,7 +123,7 @@ fi
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fi
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if [[ ! $(grep -i gw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/gw_input/') ]]; then
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cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_h2o ritddft_co
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cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs gw_closedshell gw_openshell
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cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs gw_closedshell gw_openshell gw_symmetry
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fi
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else
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echo ' dft_input stubbed'
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