File: doqmtests

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#!/bin/csh -f
#
# $Id$
#
#---   small tests
set np = 1
if ($1 !="") then
set np = $1
endif
./runtests.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa3
./runtests.unix procs $np geom_zmatrix rimp2_ne  scf_feco5 small_intchk tagcheck testtab
./runtests.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
./runtests.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse dft_s12gh c4h4_wfn
./runtests.unix procs $np dplot dft_meta dft_mpwb1khf dft_m05nh2ch3 prop_uhf_h2o
./runtests.unix procs $np et_zn_dimer vectors_rotate sad_ch3hf

#---   small tests that should fail!
echo ' '
echo 'The oh2 test is testing the perl parsing script and SHOULD fail'
./runtests.unix procs $np oh2
#---   medium tests
./runtests.unix procs $np dft_feco5 
./runtests.unix procs $np dft_siosi3
./runtests.unix procs $np dft_cr2
./runtests.unix procs $np dft_x
./runtests.unix procs $np dft_mpw1k dft_li2freq
echo 'The intermediate values for this test may cause some differences.'
echo 'Please check the final values for the last optimized structure.'
./runtests.unix procs $np dielsalder
echo 'The intermediate energy values for the numerical gradient '
echo 'test may cause some differences.'
echo 'Please check the final gradient values for correctness.'
./runtests.unix procs $np grad_ozone
./runtests.unix procs $np dft_ozone 
./runtests.unix procs $np hess_c6h6
./runtests.unix procs $np intchk
echo 'The intermediate values for this test may cause some differences.'
echo 'Please check the final values for the last optimized structure.'
./runtests.unix procs $np sadsmall
#./runtests.unix procs $np sadbig
./runtests.unix procs $np h2o_ccca
./runtests.unix procs $np br2_dk
./runtests.unix procs $np uo2_sodft
./runtests.unix procs $np uo2_sodft_grad
./runtests.unix procs $np si2cl6_gc
./runtests.unix procs $np pspw
./runtests.unix procs $np pspw_SiC
./runtests.unix procs $np pspw_md
./runtests.unix procs $np paw
./runtests.unix procs $np pspw_polarizability
./runtests.unix procs $np pspw_stress
./runtests.unix procs $np band
./runtests.unix procs $np tddft_h2o
./runtests.unix procs $np tddft_n2+
./runtests.unix procs $np tddft_ac_co
./runtests.unix procs $np dft_semidirect
./runtests.unix procs $np tce_h2o
./runtests.unix procs $np tce_h2o_dipole
./runtests.unix procs $np tce_h2o_eomcc
./runtests.unix procs $np tce_uhf_uccsd
./runtests.unix procs $np tce_rohf_uccsd
./runtests.unix procs $np tce_cr_eom_t_ch_rohf
./runtests.unix procs $np tce_cr_eom_t_ozone
./runtests.unix procs $np tce_active_ccsdt
./runtests.unix procs $np tce_lr_ccsd_t
./runtests.unix procs $np tce_lr_ccsd_tq
./runtests.unix procs $np tce_ozone_2eorb
./runtests.unix procs $np tce_polar_ccsd_small
./runtests.unix procs $np tce_hyperpolar_ccsd_small
./runtests.unix procs $np tce_eomsd_eomsol1
./runtests.unix procs $np tce_eomsd_eomsol2
./runtests.unix procs $np tce_uracil_creomact
./runtests.unix procs $np oniom1
./runtests.unix procs $np c60_ecp
./runtests.unix procs $np h2o_vscf
./runtests.unix procs $np hi_zora_sf
./runtests.unix procs $np xe_zora_sf
./runtests.unix procs $np i2_zora_so
./runtests.unix procs $np o2_zora_so
# qmmm tests
#./runtests.unix procs $np asa_qmmm
./runtests.unix procs $np qmmm_grad0
./runtests.unix procs $np lys_qmmm
./runtests.unix procs $np ethane_qmmm
./runtests.unix procs $np qmmm_opt0
echo "qmmm frequency  test  may  fail"
./runtests.unix procs $np qmmm_freq

# newproperty tests
./runtests.unix procs $np prop_ch3f prop_uhf_ch3f
#---   long  may not run on workstations
./runtests.unix procs $np aump2 
./runtests.unix procs $np n2_ccsd 
./runtests.unix procs $np uoverlap
./runtests.unix procs $np grad_nh3_trimer 
./runtests.unix procs $np hess_nh3
./runtests.unix procs $np hess_nh3_dimer
./runtests.unix procs $np mp2_si2h6
./runtests.unix procs $np pbo_nesc1e
./runtests.unix procs $np bf_cis
./runtests.unix procs $np oniom3
./runtests.unix procs $np cytosine_ccsd

#
#--- NEB test cases
./runtests.unix procs $np neb-fch3cl neb-isobutene

#
#--- range-separated functionals tests
./runtests.mpi.unix procs $np acr-camb3lyp-cdfit
./runtests.mpi.unix procs $np acr-camb3lyp-direct
./runtests.mpi.unix procs $np acr_lcblyp
./runtests.mpi.unix procs $np h2_bnl
./runtests.mpi.unix procs $np h2o_bnl
./runtests.mpi.unix procs $np h2o-camb3lyp-pol-cdfit
./runtests.mpi.unix procs $np h2o-camb3lyp-pol
./runtests.mpi.unix procs $np h2o-cambeckehh
./runtests.mpi.unix procs $np h2o-campbe0
./runtests.mpi.unix procs $np h2o-lcpbe
./runtests.mpi.unix procs $np o2_bnl
./runtests.mpi.unix procs $np o2_hfattn
./runtests.mpi.unix procs $np cdft_jarv1
#
#--- dft + dispersion tests
./runtests.mpi.unix procs $np disp_dimer_ch4
#
#--- double hybrid and SCS-MP2 tests
./runtests.mpi.unix procs $np Ne_scf-mp2_cc-vqz
./runtests.mpi.unix procs $np He_scf-mp2_cc-vqz
./runtests.mpi.unix procs $np Ar_scf-mp2_cc-vqz
./runtests.mpi.unix procs $np Ne_b2plyp_cc-vqz
./runtests.mpi.unix procs $np He_b2plyp_cc-vqz
./runtests.mpi.unix procs $np Ar_b2plyp_cc-vqz
./runtests.mpi.unix procs $np Ne_scs-mp2_cc-vqz
./runtests.mpi.unix procs $np He_scs-mp2_cc-vqz
./runtests.mpi.unix procs $np Ar_scs-mp2_cc-vqz
./runtests.mpi.unix procs $np h2o_dftmp2_cgmin h2o_udftmp2_cgmin
#
#--- cdspectrum tests
./runtests.mpi.unix procs $np dmo_tddft_cd
./runtests.mpi.unix procs $np dmo_tddft_cd_velocity
#
#--- response tests
./runtests.mpi.unix procs $np h2o-response
./runtests.mpi.unix procs $np h2o2-response
./runtests.mpi.unix procs $np h2o2-response-uhf
./runtests.mpi.unix procs $np h2o2-response-uhf-damping
#
#--- spherical atom symmetry test
./runtests.mpi.unix procs $np ptatom
#
#--- spin-polarised ECPs test
./runtests.mpi.unix procs $np spin_ecps_heh_grad spin_ecps_o_hess
#
#--- frozen density embedding and kinetic-energy functionals
./runtests.mpi.unix procs $np h2o2_fde