From 678d16402f3a2e164a77b68e7e2545cefe7bf63d Mon Sep 17 00:00:00 2001
From: Edoardo Apra <edoardo.apra@gmail.com>
Date: Fri, 21 May 2004 01:09:10 +0000
Subject: [PATCH] you can pass an optional argument that is the number of
 processors

---
 QA/doqmtests | 108 ++++++++++++++++++++++++++-------------------------
 1 file changed, 56 insertions(+), 52 deletions(-)

diff --git a/QA/doqmtests b/QA/doqmtests
index 8fd82b822b..c13b0761b1 100755
--- a/QA/doqmtests
+++ b/QA/doqmtests
@@ -1,69 +1,73 @@
 #!/bin/csh -f
 #
-# $Id: doqmtests,v 1.44 2004-05-19 01:53:58 edo Exp $
+# $Id: doqmtests,v 1.45 2004-05-21 01:09:10 edo Exp $
 #
 #---   small tests
-./runtests.unix auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa
-./runtests.unix rimp2_ne  scf_feco5 small_intchk tagcheck testtab
-./runtests.unix h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
-./runtests.unix cosmo_trichloroethene esp esp_uhf dft_bsse
-./runtests.unix dplot neda_nbo  dft_meta
-./runtests.unix et_zn_dimer vectors_rotate sad_ch3hf
+set np = 1
+if ($1 !="") then
+set np = $1
+endif
+./runtests.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa
+./runtests.unix procs $np 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
+./runtests.unix procs $np dplot neda_nbo  dft_meta
+./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 oh2
+./runtests.unix procs $np oh2
 #---   medium tests
-./runtests.unix dft_feco5 
-./runtests.unix dft_siosi3
-./runtests.unix dft_x
-./runtests.unix dft_mpw1k dft_li2freq
+./runtests.unix procs $np dft_feco5 
+./runtests.unix procs $np dft_siosi3
+./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 dielsalder
+./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 grad_ozone
-./runtests.unix dft_ozone 
-./runtests.unix hess_c6h6
-./runtests.unix intchk
+./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 sadsmall
-#./runtests.unix sadbig
-./runtests.unix br2_dk
-./runtests.unix uo2_sodft
-./runtests.unix uo2_sodft_grad
-./runtests.unix si2cl6_gc
-./runtests.unix pspw
-./runtests.unix pspw_SiC
-./runtests.unix pspw_md
-./runtests.unix paw
-./runtests.unix pspw_polarizability
-./runtests.unix pspw_stress
-./runtests.unix band
-./runtests.unix tddft_h2o
-./runtests.unix tddft_n2+
-./runtests.unix tddft_ac_co
-./runtests.unix tce_h2o
-./runtests.unix tce_h2o_dipole
-./runtests.unix tce_h2o_eomcc
-./runtests.unix tce_uhf_uccsd
-./runtests.unix tce_rohf_uccsd
-./runtests.unix oniom1
-./runtests.unix c60_ecp
+./runtests.unix procs $np sadsmall
+#./runtests.unix procs $np sadbig
+./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 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 oniom1
+./runtests.unix procs $np c60_ecp
 #---   long  may not run on workstations
-./runtests.unix aump2 
-./runtests.unix n2_ccsd 
-./runtests.unix uoverlap
-./runtests.unix grad_nh3_trimer 
-./runtests.unix hess_nh3
-./runtests.unix hess_nh3_dimer
-./runtests.unix mp2_si2h6
-./runtests.unix pbo_nesc1e
-./runtests.unix bf_cis
-./runtests.unix oniom3
-./runtests.unix cytosine_ccsd
-./runtests.unix h2o_selci
+./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
+./runtests.unix procs $np h2o_selci