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Viewing changes to tests/scf-freq-numer/scf-freq-numer.test.pl

  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2008-06-07 16:49:57 UTC
  • mfrom: (2.1.2 hardy)
  • Revision ID: james.westby@ubuntu.com-20080607164957-8pifvb133yjlkagn
Tags: 3.3.0-3
http://bugs.debian.org/464867
* debian/rules (DEB_MAKE_CHECK_TARGET): Do not abort test suite on
  failures.
* debian/rules (DEB_CONFIGURE_EXTRA_FLAGS): Set ${bindir} to /usr/lib/psi.
* debian/rules (install/psi3): Move psi3 file to /usr/bin.
* debian/patches/07_464867_move_executables.dpatch: New patch, add
  /usr/lib/psi to the $PATH, so that the moved executables are found.
  (closes: #464867)
* debian/patches/00list: Adjusted.

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tests/scf-freq-numer/scf-freq-numer.test.pl
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#!/usr/bin/perl  
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while ($ARGV = shift) {
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  if   ("$ARGV" eq "-q") { $QUIET = 1; }
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  elsif("$ARGV" eq "-i") { $SRC_PATH = shift; }
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  elsif("$ARGV" eq "-x") { $EXEC_PATH = shift; }
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}
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if($SRC_PATH ne "") {
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  require($SRC_PATH . "/../psitest.pl");
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}
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else {
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  require("../psitest.pl");
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}
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# build the command for the psi3 driver
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$PSICMD = build_psi_cmd($QUIET, $SRC_PATH, $EXEC_PATH);
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$TOL = 10**-8;
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$GTOL = 10**-8;
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$HTOL = 10**-2;
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if($SRC_PATH ne "") {
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  $REF_FILE = "$SRC_PATH/file11.ref";
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}
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else {
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  $REF_FILE = "file11.ref";
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}
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$TEST_FILE = "psi.file11.dat";
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if($SRC_PATH ne "") {
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  $REF_OUT = "$SRC_PATH/output.ref";
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}
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else {
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  $REF_OUT = "output.ref";
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}
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$TEST_OUT = "output.dat";
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$RESULT = "scf-freq-numer.test";
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$NDOF = 3;
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system ($PSICMD);
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$FAIL = 0;
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$natom = seek_natom_file11($REF_FILE,"SCF");
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open(RE, ">$RESULT") || die "cannot open $RESULT $!"; 
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select (RE);
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printf "SCF-FREQ-NUMER:\n";
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if(abs(seek_energy_file11($REF_FILE,"SCF") - seek_energy_file11($TEST_FILE,"SCF")) > $TOL) {
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  fail_test("SCF energy"); $FAIL = 1;
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}
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else {
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  pass_test("SCF energy");
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}
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@geom_ref = seek_geom_file11($REF_FILE, "SCF");
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@geom_test = seek_geom_file11($TEST_FILE, "SCF");
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if(!compare_arrays(\@geom_ref, \@geom_test, $natom, 3, $GTOL)) {
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  fail_test("SCF Geometry"); $FAIL = 1;
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}
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else {
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  pass_test("SCF Geometry");
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}
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@grad_ref = seek_grad_file11($REF_FILE, "SCF");
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@grad_test = seek_grad_file11($TEST_FILE, "SCF");
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if(!compare_arrays(\@grad_ref, \@grad_test, $natom, 3, $GTOL)) {
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  fail_test("SCF Gradient"); $FAIL = 1;
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}
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else {
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  pass_test("SCF Gradient");
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}
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@freq_ref = seek_findif_freq($REF_OUT,"Harmonic Vibrational Frequencies",$NDOF);
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@freq_test = seek_findif_freq($TEST_OUT,"Harmonic Vibrational Frequencies",$NDOF);
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if(!compare_arrays(\@freq_ref, \@freq_test, $NDOF, 1, $HTOL)) {
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  fail_test("SCF Frequencies"); $FAIL = 1;
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}
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else {
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  pass_test("SCF Frequencies");
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}    
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close (RE);
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system("cat $RESULT");
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exit($FAIL);