1#!/bin/csh -f 2# 3# $Id$ 4# 5#--- small tests 6set np = 1 7if ($1 !="") then 8set np = $1 9endif 10./runtests.tcg5.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa 11./runtests.tcg5.unix procs $np geom_zmatrix rimp2_ne scf_feco5 small_intchk tagcheck testtab 12./runtests.tcg5.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag 13./runtests.tcg5.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse c4h4_wfn 14./runtests.tcg5.unix procs $np dplot dft_meta prop_uhf_h2o dft_s12gh 15./runtests.tcg5.unix procs $np et_zn_dimer vectors_rotate sad_ch3hf 16 17#--- small tests that should fail! 18echo ' ' 19echo 'The oh2 test is testing the perl parsing script and SHOULD fail' 20./runtests.tcg5.unix procs $np oh2 21#--- medium tests 22./runtests.tcg5.unix procs $np dft_feco5 23./runtests.tcg5.unix procs $np dft_siosi3 24./runtests.tcg5.unix procs $np dft_x 25./runtests.tcg5.unix procs $np dft_mpw1k dft_li2freq 26echo 'The intermediate values for this test may cause some differences.' 27echo 'Please check the final values for the last optimized structure.' 28./runtests.tcg5.unix procs $np dielsalder 29echo 'The intermediate energy values for the numerical gradient ' 30echo 'test may cause some differences.' 31echo 'Please check the final gradient values for correctness.' 32./runtests.tcg5.unix procs $np grad_ozone 33./runtests.tcg5.unix procs $np dft_ozone 34./runtests.tcg5.unix procs $np hess_c6h6 35./runtests.tcg5.unix procs $np intchk 36echo 'The intermediate values for this test may cause some differences.' 37echo 'Please check the final values for the last optimized structure.' 38./runtests.tcg5.unix procs $np sadsmall 39#./runtests.tcg5.unix procs $np sadbig 40./runtests.tcg5.unix procs $np br2_dk 41./runtests.tcg5.unix procs $np uo2_sodft 42./runtests.tcg5.unix procs $np uo2_sodft_grad 43./runtests.tcg5.unix procs $np si2cl6_gc 44./runtests.tcg5.unix procs $np pspw 45./runtests.tcg5.unix procs $np pspw_SiC 46./runtests.tcg5.unix procs $np pspw_md 47./runtests.tcg5.unix procs $np paw 48./runtests.tcg5.unix procs $np pspw_polarizability 49./runtests.tcg5.unix procs $np pspw_stress 50./runtests.tcg5.unix procs $np band 51./runtests.tcg5.unix procs $np tddft_h2o 52./runtests.tcg5.unix procs $np tddft_n2+ 53./runtests.tcg5.unix procs $np tce_h2o 54./runtests.tcg5.unix procs $np tce_h2o_dipole 55./runtests.tcg5.unix procs $np tce_h2o_eomcc 56./runtests.tcg5.unix procs $np tce_uhf_uccsd 57./runtests.tcg5.unix procs $np tce_polar_ccsd_small 58./runtests.tcg5.unix procs $np tce_hyperpolar_ccsd_small 59./runtests.tcg5.unix procs $np oniom1 60./runtests.tcg5.unix procs $np c60_ecp 61./runtests.tcg5.unix procs $np h2o_vscf 62 63# qmmm tests 64./runtests.tcg5.unix procs $np asa_qmmm 65./runtests.tcg5.unix procs $np ethane_qmmm 66 67# newproperty tests 68./runtests.tcg5.unix procs $np prop_ch3f prop_uhf_ch3f 69 70 71#--- long may not run on workstations 72./runtests.tcg5.unix procs $np aump2 73./runtests.tcg5.unix procs $np n2_ccsd 74./runtests.tcg5.unix procs $np uoverlap 75./runtests.tcg5.unix procs $np grad_nh3_trimer 76./runtests.tcg5.unix procs $np hess_nh3 77./runtests.tcg5.unix procs $np hess_nh3_dimer 78./runtests.tcg5.unix procs $np hess_actlist 79./runtests.tcg5.unix procs $np mp2_si2h6 80./runtests.tcg5.unix procs $np pbo_nesc1e 81./runtests.tcg5.unix procs $np bf_cis 82./runtests.tcg5.unix procs $np oniom3 83./runtests.tcg5.unix procs $np cytosine_ccsd 84./runtests.tcg5.unix procs $np h2o_selci 85echo 'This test requires 16 processors to run quickly' 86./runtests.tcg5.unix procs $np tce_polar_ccsd_big 87# 88#--- range-separated functionals tests 89./runtests.mpi.unix procs $1 acr-camb3lyp-cdfit 90./runtests.mpi.unix procs $1 acr-camb3lyp-direct 91./runtests.mpi.unix procs $1 acr_lcblyp 92./runtests.mpi.unix procs $1 h2_bnl 93./runtests.mpi.unix procs $1 h2o_bnl 94./runtests.mpi.unix procs $1 h2o-camb3lyp-pol-cdfit 95./runtests.mpi.unix procs $1 h2o-camb3lyp-pol 96./runtests.mpi.unix procs $1 h2o-cambeckehh 97./runtests.mpi.unix procs $1 h2o-campbe0 98./runtests.mpi.unix procs $1 h2o-lcpbe 99./runtests.mpi.unix procs $1 o2_bnl 100./runtests.mpi.unix procs $1 o2_hfattn 101# 102#--- dft + dispersion tests 103./runtests.mpi.unix procs $1 disp_dimer_ch4 104# 105#--- double hybrid and SCS-MP2 tests 106./runtests.mpi.unix procs $1 Ne_scf-mp2_cc-vqz 107./runtests.mpi.unix procs $1 He_scf-mp2_cc-vqz 108./runtests.mpi.unix procs $1 Ar_scf-mp2_cc-vqz 109./runtests.mpi.unix procs $1 Ne_b2plyp_cc-vqz 110./runtests.mpi.unix procs $1 He_b2plyp_cc-vqz 111./runtests.mpi.unix procs $1 Ar_b2plyp_cc-vqz 112./runtests.mpi.unix procs $1 Ne_scs-mp2_cc-vqz 113./runtests.mpi.unix procs $1 He_scs-mp2_cc-vqz 114./runtests.mpi.unix procs $1 Ar_scs-mp2_cc-vqz 115./runtests.mpi.unix procs $1 h2o_dftmp2_cgmin h2o_udftmp2_cgmin 116# 117#--- cdspectrum tests 118./runtests.mpi.unix procs $1 dmo_tddft_cd 119# 120#--- spherical atom symmetry test 121./runtests.mpi.unix procs $1 ptatom 122