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QA test for COSMO+CGMIN+OPT
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@ -72,6 +72,8 @@ let "myexit+=$?"
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let "myexit+=$?"
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./runtests.mpi.unix procs $np h2o_diag_to_cg_ub3lyp h2o_cg_to_diag_ub3lyp
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let "myexit+=$?"
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./runtests.mpi.unix procs $np h2o_cg_opt_cosmo
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let "myexit+=$?"
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#
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#--- small tests that should fail!
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echo ' '
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25
QA/tests/h2o_cg_opt_cosmo/h2o_cg_opt_cosmo.nw
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25
QA/tests/h2o_cg_opt_cosmo/h2o_cg_opt_cosmo.nw
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@ -0,0 +1,25 @@
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echo
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start h2o_cg_opt_cosmo
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geometry units au
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O 0 0 0
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H 0 1.430 -1.107
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H 0 -1.430 -1.107
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end
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basis
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O library 6-31g*
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H library 6-31g*
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end
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dft
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cgmin
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print "force components"
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convergence nr 0.0
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end
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cosmo
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end
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task dft optimize
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3141
QA/tests/h2o_cg_opt_cosmo/h2o_cg_opt_cosmo.out
Normal file
3141
QA/tests/h2o_cg_opt_cosmo/h2o_cg_opt_cosmo.out
Normal file
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