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/file11.ref";
24
$REF_FILE = "file11.ref";
26
$TEST_FILE = "psi.file11.dat";
27
$RESULT = "cc13.test";
33
$natom = seek_natom_file11($REF_FILE,"CCSD");
35
open(RE, ">$RESULT") || die "cannot open $RESULT $!";
39
if(abs(seek_energy_file11($REF_FILE,"CCSD") - seek_energy_file11($TEST_FILE,"CCSD")) > $TOL) {
40
fail_test("CCSD energy"); $FAIL = 1;
43
pass_test("CCSD energy");
46
@geom_ref = seek_geom_file11($REF_FILE, "CCSD");
47
@geom_test = seek_geom_file11($TEST_FILE, "CCSD");
48
if(!compare_arrays(\@geom_ref, \@geom_test, $natom, 3, $GTOL)) {
49
fail_test("CCSD Geometry"); $FAIL = 1;
52
pass_test("CCSD Geometry");
55
@grad_ref = seek_grad_file11($REF_FILE, "CCSD");
56
@grad_test = seek_grad_file11($TEST_FILE, "CCSD");
58
if(!compare_arrays(\@grad_ref, \@grad_test, $natom, 3, $GTOL)) {
59
fail_test("CCSD Gradient"); $FAIL = 1;
62
pass_test("CCSD Gradient");
67
system("cat $RESULT");