QA test for COSMO+CGMIN+OPT

This commit is contained in:
Daniel Mejia-Rodriguez 2022-10-24 14:53:32 -07:00
parent 17b4284b2e
commit f2da24a438
3 changed files with 3168 additions and 0 deletions

View file

@ -72,6 +72,8 @@ let "myexit+=$?"
let "myexit+=$?"
./runtests.mpi.unix procs $np h2o_diag_to_cg_ub3lyp h2o_cg_to_diag_ub3lyp
let "myexit+=$?"
./runtests.mpi.unix procs $np h2o_cg_opt_cosmo
let "myexit+=$?"
#
#--- small tests that should fail!
echo ' '

View file

@ -0,0 +1,25 @@
echo
start h2o_cg_opt_cosmo
geometry units au
O 0 0 0
H 0 1.430 -1.107
H 0 -1.430 -1.107
end
basis
O library 6-31g*
H library 6-31g*
end
dft
cgmin
print "force components"
convergence nr 0.0
end
cosmo
end
task dft optimize

File diff suppressed because it is too large Load diff