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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2009-02-23 00:12:02 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc
Tags: 3.4.0-1
* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

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Lines of Context:
tests/scf-freq/scf-freq.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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$HTOL = 10**-2;
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$ITOL = 10**-3;
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$NDOF = 9;
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if($SRC_PATH ne "") {
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  $REF_FILE = "$SRC_PATH/output.ref";
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}
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else {
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  $REF_FILE = "output.ref";
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}
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$TEST_FILE = "output.dat";
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$RESULT = "scf-freq.test";
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system ($PSICMD);
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$FAIL = 0;
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open(RE, ">$RESULT") || die "cannot open $RESULT: $!";
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select (RE);
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printf "SCF-FREQ:\n";
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if (abs(seek_nuc($REF_FILE) - seek_nuc($TEST_FILE)) > $TOL) {
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  fail_test("Nuclear Repulsion Energy"); $FAIL = 1;
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}
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else {
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  pass_test("Nuclear Repulsion Energy");
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}
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if (abs(seek_scf($REF_FILE) - seek_scf($TEST_FILE)) > $TOL) {
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  fail_test("RHF Energy"); $FAIL = 1;
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}
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else {
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  pass_test("RHF Energy");
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}
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@freq_ref = seek_anal_freq($REF_FILE,"Harmonic Frequency",$NDOF);
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@freq_test = seek_anal_freq($TEST_FILE,"Harmonic Frequency",$NDOF);
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if(!compare_arrays(\@freq_ref, \@freq_test, $NDOF, 1, $HTOL)) {
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  fail_test("SCF Frequencies"); $FAIL = 1;
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}
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else {
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  pass_test("SCF Frequencies");
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}
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@int_ref = seek_int($REF_FILE,"Harmonic Frequency",$NDOF);
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@int_test = seek_int($TEST_FILE,"Harmonic Frequency",$NDOF);
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if(!compare_arrays(\@int_ref, \@int_test, $NDOF, 1, $ITOL)) {
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  fail_test("SCF Intensities"); $FAIL = 1;
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}
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else {
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  pass_test("SCF Intensities");
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}
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close(RE);
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system("cat $RESULT");
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exit($FAIL);