1#!/bin/bash -f 2# 3# $Id: doqmtests.mpi 25922 2014-07-18 22:40:13Z edo $ 4# 5./runtests.mpi.unix_bash h2o_opt 6./runtests.mpi.unix_bash c2h4 7./runtests.mpi.unix_bash auh2o 8./runtests.mpi.unix_bash autosym 9./runtests.mpi.unix_bash dft_he2+ 10./runtests.mpi.unix_bash h2mp2 11./runtests.mpi.unix_bash h2o 12./runtests.mpi.unix_bash hess_h2o 13./runtests.mpi.unix_bash prop_h2o 14./runtests.mpi.unix_bash pyqa3 15./runtests.mpi.unix_bash geom_zmatrix 16./runtests.mpi.unix_bash rimp2_ne 17./runtests.mpi.unix_bash rimp2_he 18./runtests.mpi.unix_bash scf_feco5 19./runtests.mpi.unix_bash small_intchk 20./runtests.mpi.unix_bash tagcheck 21./runtests.mpi.unix_bash testtab 22./runtests.mpi.unix_bash h2o_dk 23./runtests.mpi.unix_bash u_sodft 24./runtests.mpi.unix_bash cosmo_h2o 25./runtests.mpi.unix_bash ch5n_nbo 26./runtests.mpi.unix_bash h2s_finite 27./runtests.mpi.unix_bash startag 28./runtests.mpi.unix_bash cosmo_na 29./runtests.mpi.unix_bash cosmo_cl 30./runtests.mpi.unix_bash cosmo_nacl 31./runtests.mpi.unix_bash cosmo_h2o_dft 32./runtests.mpi.unix_bash cosmo_h2o_bq 33./runtests.mpi.unix_bash be dft_s12gh 34./runtests.mpi.unix_bash cosmo_trichloroethene 35./runtests.mpi.unix_bash esp esp_uhf 36./runtests.mpi.unix_bash dft_bsse 37./runtests.mpi.unix_bash dft_bsse_d3 38./runtests.mpi.unix_bash dft_bsse_d3_opt 39./runtests.mpi.unix_bash bsse_dft_trimer 40./runtests.mpi.unix_bash bsse_tce_mult 41./runtests.mpi.unix_bash c4h4_wfn 42./runtests.mpi.unix_bash cosmo_h2cco2 43./runtests.mpi.unix_bash cosmo_h2cco2mg 44./runtests.mpi.unix_bash cosmo_h2cco2mg_ecp 45./runtests.mpi.unix_bash cosmo_h3co 46./runtests.mpi.unix_bash cosmo_h3co_ecp 47./runtests.mpi.unix_bash cosmo_h2cco2na 48./runtests.mpi.unix_bash cosmo_h3co_gp 49./runtests.mpi.unix_bash dplot 50./runtests.mpi.unix_bash dft_meta 51./runtests.mpi.unix_bash dft_mpwb1khf 52./runtests.mpi.unix_bash dft_m05nh2ch3 53./runtests.mpi.unix_bash prop_uhf_h2o 54./runtests.mpi.unix_bash et_zn_dimer 55./runtests.mpi.unix_bash vectors_rotate 56./runtests.mpi.unix_bash sad_ch3hf 57./runtests.mpi.unix_bash h2o_diag_to_cg 58./runtests.mpi.unix_bash h2o_cg_to_diag 59./runtests.mpi.unix_bash h2o_diag_opt 60./runtests.mpi.unix_bash h2o_cg_opt 61./runtests.mpi.unix_bash h2o_diag_opt_ub3lyp 62./runtests.mpi.unix_bash h2o_cg_opt_ub3lyp 63./runtests.mpi.unix_bash h2o_cg_opt_rob3lyp 64./runtests.mpi.unix_bash h2o_diag_to_cg_ub3lyp 65./runtests.mpi.unix_bash h2o_cg_to_diag_ub3lyp 66# 67#--- small tests that should fail! 68echo ' ' 69echo 'The oh2 test is testing the perl parsing script and SHOULD fail' 70./runtests.mpi.unix_bash oh2 71# 72#--- medium tests 73./runtests.mpi.unix_bash dft_feco5 74./runtests.mpi.unix_bash dft_siosi3 75./runtests.mpi.unix_bash dft_cr2 76./runtests.mpi.unix_bash dft_x 77./runtests.mpi.unix_bash dft_mpw1k 78./runtests.mpi.unix_bash dft_li2freq 79echo 'The intermediate values for this test may cause some differences.' 80echo 'Please check the final values for the last optimized structure.' 81./runtests.mpi.unix_bash dielsalder 82echo 'The intermediate energy values for the numerical gradient ' 83echo 'test may cause some differences.' 84echo 'Please check the final gradient values for correctness.' 85./runtests.mpi.unix_bash grad_ozone 86./runtests.mpi.unix_bash dft_ozone 87./runtests.mpi.unix_bash hess_c6h6 88./runtests.mpi.unix_bash hess_nh3_ub3lyp 89./runtests.mpi.unix_bash intchk 90echo 'The intermediate values for this test may cause some differences.' 91echo 'Please check the final values for the last optimized structure.' 92./runtests.mpi.unix_bash sadsmall 93# 94#./runtests.mpi.unix_bash procs $np sadbig 95./runtests.mpi.unix_bash br2_dk 96./runtests.mpi.unix_bash uo2_sodft 97./runtests.mpi.unix_bash uo2_sodft_grad 98./runtests.mpi.unix_bash si2cl6_gc 99./runtests.mpi.unix_bash pspw 100./runtests.mpi.unix_bash pspw_SiC 101./runtests.mpi.unix_bash pspw_md 102./runtests.mpi.unix_bash paw 103./runtests.mpi.unix_bash pspw_polarizability 104./runtests.mpi.unix_bash pspw_stress 105./runtests.mpi.unix_bash band 106./runtests.mpi.unix_bash tddft_h2o 107./runtests.mpi.unix_bash tddft_h2o_uhf 108./runtests.mpi.unix_bash tddft_h2o_mxvc20 109./runtests.mpi.unix_bash tddft_h2o_uhf_mxvc20 110./runtests.mpi.unix_bash tddft_n2+ 111./runtests.mpi.unix_bash tddft_ac_co 112./runtests.mpi.unix_bash dft_xdm1 113./runtests.mpi.unix_bash tce_h2o 114./runtests.mpi.unix_bash tce_h2o_dipole 115./runtests.mpi.unix_bash tce_h2o_eomcc 116./runtests.mpi.unix_bash tce_uhf_uccsd 117./runtests.mpi.unix_bash tce_cr_eom_t_ch_rohf 118./runtests.mpi.unix_bash tce_cr_eom_t_ozone 119./runtests.mpi.unix_bash tce_active_ccsdt 120./runtests.mpi.unix_bash tce_lr_ccsd_t 121./runtests.mpi.unix_bash tce_lr_ccsd_tq 122./runtests.mpi.unix_bash tce_ozone_2eorb 123./runtests.mpi.unix_bash tce_polar_ccsd_small 124./runtests.mpi.unix_bash tce_hyperpolar_ccsd_small 125./runtests.mpi.unix_bash tce_eomsd_eomsol1 126./runtests.mpi.unix_bash tce_eomsd_eomsol2 127./runtests.mpi.unix_bash tce_uracil_creomact 128./runtests.mpi.unix_bash li2h2_tce_ccsd 129