3
while ($ARGV = shift) {
4
if ("$ARGV" eq "-q") { $QUIET = 1; }
5
elsif("$ARGV" eq "-i") { $SRC_PATH = shift; }
6
elsif("$ARGV" eq "-x") { $EXEC_PATH = shift; }
10
require($SRC_PATH . "/../psitest.pl");
13
require("../psitest.pl");
16
# build the command for the psi3 driver
17
$PSICMD = build_psi_cmd($QUIET, $SRC_PATH, $EXEC_PATH);
21
$REF_FILE = "$SRC_PATH/output.ref";
24
$REF_FILE = "output.ref";
26
$TEST_FILE = "output.dat";
27
$RESULT = "dboc-rhf1.test";
33
open(RE, ">$RESULT") || die "cannot open $RESULT $!";
35
printf "DBOC-RHF1:\n";
37
if (abs(seek_nuc($REF_FILE) - seek_nuc($TEST_FILE)) > $TOL) {
38
fail_test("Nuclear Repulsion Energy"); $FAIL = 1;
41
pass_test("Nuclear Repulsion Energy");
44
if (abs(seek_scf($REF_FILE) - seek_scf($TEST_FILE)) > $TOL) {
45
fail_test("RHF Energy"); $FAIL = 1;
48
pass_test("RHF Energy");
51
if (abs(seek_dboc($REF_FILE) - seek_dboc($TEST_FILE)) > $TOL) {
52
fail_test("DBOC"); $FAIL = 1;
60
system("cat $RESULT");