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Viewing changes to tests/scf-opt3/scf-opt3.test.pl

  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2006-09-10 14:01:33 UTC
  • Revision ID: james.westby@ubuntu.com-20060910140133-ib2j86trekykfsfv
Tags: upstream-3.2.3
Import upstream version 3.2.3

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tests/scf-opt3/scf-opt3.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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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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$TOL = 10**-8;
 
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$GTOL = 10**-8;
 
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$RESULT = "scf-opt3.test";
 
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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-OPT3:\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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close (RE);
 
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system("cat $RESULT");
 
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exit($FAIL);
 
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