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/file11.ref";
25
$REF_FILE = "file11.ref";
27
$TEST_FILE = "psi.file11.dat";
28
$RESULT = "mp2-opt-numer.test";
34
$natom = seek_natom_file11($REF_FILE,"iteration");
36
open(RE, ">$RESULT") || die "cannot open $RESULT $!";
38
printf "MP2-OPT-NUMER:\n";
40
if(abs(seek_energy_file11($REF_FILE,"interation") - seek_energy_file11($TEST_FILE,"iteration")) > $TOL) {
41
fail_test("MP2 energy"); $FAIL = 1;
44
pass_test("MP2 energy");
47
@geom_ref = seek_geom_file11($REF_FILE, "iteration");
48
@geom_test = seek_geom_file11($TEST_FILE, "iteration");
49
if(!compare_arrays(\@geom_ref, \@geom_test, $natom, 3, $GTOL)) {
50
fail_test("MP2 Geometry"); $FAIL = 1;
53
pass_test("MP2 Geometry");
56
@grad_ref = seek_grad_file11($REF_FILE, "iteration");
57
@grad_test = seek_grad_file11($TEST_FILE, "iteration");
59
if(!compare_arrays(\@grad_ref, \@grad_test, $natom, 3, $GTOL)) {
60
fail_test("MP2 Gradient"); $FAIL = 1;
63
pass_test("MP2 Gradient");
68
system("cat $RESULT");