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added pspw_revpbe_h2o QA test

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This commit is contained in:
Eric Bylaska 2020-01-10 17:49:22 -08:00
parent 6efaa4e2b2
commit d2554a0e9e
6 changed files with 3455 additions and 0 deletions
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1
QA/doqm.bat
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@ -31,6 +31,7 @@ bash runtests.mpi.unix pspw_md
bash runtests.mpi.unix pspw_polarizability
bash runtests.mpi.unix pspw_blyp_h2o
bash runtests.mpi.unix pspw_vs98_h2o
bash runtests.mpi.unix pspw_revpbe_h2o
bash runtests.mpi.unix pspw_pbesol_h2o
bash runtests.mpi.unix pspw_pbe0_h2o
bash runtests.mpi.unix pspw_hse_h2o

1
QA/doqmtests
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@ -52,6 +52,7 @@ echo 'Please check the final values for the last optimized structure.'
./runtests.unix procs $np band
./runtests.unix procs $np pspw_blyp_h2o
./runtests.unix procs $np pspw_vs98_h2o
./runtests.unix procs $np pspw_revpbe_h2o
./runtests.unix procs $np pspw_pbesol_h2o
./runtests.unix procs $np pspw_pbe0_h2o
./runtests.unix procs $np pspw_hse_h2o

1
QA/doqmtests.mpi
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@ -81,6 +81,7 @@ np_small=$(get_limit $np 32)
./runtests.mpi.unix procs $np pspw_SiC
./runtests.mpi.unix procs $np pspw_blyp_h2o
./runtests.mpi.unix procs $np pspw_vs98_h2o
./runtests.mpi.unix procs $np pspw_revpbe_h2o
./runtests.mpi.unix procs $np pspw_pbesol_h2o
./runtests.mpi.unix procs $np pspw_pbe0_h2o
./runtests.mpi.unix procs $np pspw_hse_h2o

1
QA/doqmtests_bash
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@ -105,6 +105,7 @@ echo 'Please check the final values for the last optimized structure.'
./runtests.mpi.unix_bash band
./runtests.mpi.unix_bash pspw_blyp_h2o
./runtests.mpi.unix_bash pspw_vs98_h2o
./runtests.mpi.unix_bash pspw_revpbe_h2o
./runtests.mpi.unix_bash pspw_pbesol_h2o
./runtests.mpi.unix_bash pspw_pbe0_h2o
./runtests.mpi.unix_bash pspw_hse_h2o

43
QA/tests/pspw_revpbe_h2o/pspw_revpbe_h2o.nw Normal file
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@ -0,0 +1,43 @@
title "pspw_revpbe QA test for H2O"
echo
start pspw_revpbe_H2O1
memory 1900 mb
charge 0
geometry noautoz nocenter noautosym
O 0.00000 -0.05890 0.00000
H -0.81100 0.46770 0.00000
H 0.81100 0.46770 0.00000
end
nwpw
simulation_cell
SC 20.0
end
odft
mult 1
xc revpbe
lmbfgs
cutoff 50.0
end
set nwpw:cif_filename H2O1
task pspw energy ignore
nwpw
dft
end
task pspw energy
driver
clear
maxiter 30
end
task pspw optimize ignore

3408
QA/tests/pspw_revpbe_h2o/pspw_revpbe_h2o.out Normal file
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