Fixes GW calculations when symmetry is on

This commit is contained in:
Daniel Mejia-Rodriguez 2023-07-12 14:03:19 -07:00 committed by edoapra
parent 9296181d97
commit d5aa457ccb
No known key found for this signature in database
GPG key ID: 48E12DA1EDE9E1B0
5 changed files with 1052 additions and 1 deletions

View file

@ -569,6 +569,8 @@ let "myexit+=$?"
let "myexit+=$?"
./runtests.mpi.unix procs $np gw_openshell
let "myexit+=$?"
./runtests.mpi.unix procs $np gw_symmetry
let "myexit+=$?"
# x2c
./runtests.mpi.unix procs $np x2c-h2se
let "myexit+=$?"

View file

@ -0,0 +1,42 @@
title "GW Methane Td"
start
echo
memory 2000 mb
geometry units au
c 0.0000000 0.0000000 0.0000000
h 1.1828637 1.1828637 1.1828637
symmetry group Td
end
basis "ao basis" bse spherical
* library cc-pvtz
end
basis "ri basis" bse spherical
* library cc-pvtz-rifit
end
dft
direct
grid nodisk
tolerances acccoul 12
noprint "final vectors analysis"
xc pbe96
end
gw
states alpha occ 1
end
task dft gw
dft
sym off
end
task dft gw

File diff suppressed because it is too large Load diff

View file

@ -131,6 +131,8 @@ c
if (.not.ma_push_get(mt_dbl,2*nbf_ao,'vxc temp',l_tmp,k_tmp))
$ call errquit(pname//'failed to allocate temp',0,MA_ERR)
do isp=1,ipol
if (oskel)
$ call sym_symmetrize(geom, ao_bas_han, .false., g_vxc(isp))
call ga_dgemm('n','n',nbf_ao,nmo,nbf_ao,1.0d0,g_vxc(isp),
$ pars%g_movecs(isp),0.0d0,g_dens(isp))
do imo=1,nmo

View file

@ -123,7 +123,7 @@ fi
fi
if [[ ! $(grep -i gw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/gw_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_h2o ritddft_co
cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs gw_closedshell gw_openshell
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
fi
else
echo ' dft_input stubbed'