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);
22
$REF_FILE = "$SRC_PATH/output.ref";
25
$REF_FILE = "output.ref";
27
$TEST_FILE = "output.dat";
29
$RESULT = "cc19.test";
35
open (RE, ">$RESULT") || die "cannot open $RESULT: $!";
39
if (abs(seek_nuc($REF_FILE) - seek_nuc($TEST_FILE)) > $TOL) {
40
fail_test("Nuclear Repulsion Energy"); $FAIL = 1;
43
pass_test("Nuclear Repulsion Energy");
46
if (abs(seek_scf($REF_FILE) - seek_scf($TEST_FILE)) > $TOL) {
47
fail_test("RHF Energy"); $FAIL = 1;
50
pass_test("RHF Energy");
53
if (abs(seek_ccsd($REF_FILE) - seek_ccsd($TEST_FILE)) > $TOL) {
54
fail_test("CCSD Energy"); $FAIL = 1;
57
pass_test("CCSD Energy");
60
if (abs(seek_lambda($REF_FILE) - seek_lambda($TEST_FILE)) > $TOL) {
61
fail_test("CCSD Lambda Overlap"); $FAIL = 1;
64
pass_test("CCSD Lambda Overlap");
67
@polar_ref = seek_ccsd_polar($REF_FILE);
68
@polar_test = seek_ccsd_polar($TEST_FILE);
70
if(!compare_arrays(\@polar_ref,\@polar_test,3,3,$PTOL)) {
71
fail_test("CCSD Polarizability"); $FAIL = 1;
74
pass_test("CCSD Polarizability");
78
system("cat $RESULT");