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";
28
$RESULT = "mp2-oeprop.test";
34
open(RE, ">$RESULT") || die "cannot open $RESULT: $!";
36
printf "MP2-OEPROP:\n";
38
if (abs(seek_nuc($REF_FILE) - seek_nuc($TEST_FILE)) > $TOL) {
39
fail_test("Nuclear Repulsion Energy"); $FAIL = 1;
42
pass_test("Nuclear Repulsion Energy");
45
if (abs(seek_scf($REF_FILE) - seek_scf($TEST_FILE)) > $TOL) {
46
fail_test("RHF Energy"); $FAIL = 1;
49
pass_test("RHF Energy");
52
if (abs(seek_mp2($REF_FILE) - seek_mp2($TEST_FILE)) > $TOL) {
53
fail_test("MP2 Energy"); $FAIL = 1;
56
pass_test("MP2 Energy");
59
@gop_ref = seek_mulliken_gop($REF_FILE);
60
@gop_test = seek_mulliken_gop($TEST_FILE);
62
if (!compare_arrays(\@gop_ref,\@gop_test,20,20,$MTOL)) {
63
fail_test("Gross orbital populations"); $FAIL = 1;
66
pass_test("Gross orbital populations");
69
@abp_ref = seek_mulliken_abp($REF_FILE);
70
@abp_test = seek_mulliken_abp($TEST_FILE);
72
if (!compare_arrays(\@abp_ref,\@abp_test,2,2,$MTOL)) {
73
fail_test("Atomic bond populations"); $FAIL = 1;
76
pass_test("Atomic bond populations");
79
@apnc_ref = seek_mulliken_apnc($REF_FILE);
80
@apnc_test = seek_mulliken_apnc($TEST_FILE);
82
if (!compare_arrays(\@apnc_ref,\@apnc_test,2,2,$MTOL)) {
83
fail_test("Gross atomic populations and net charges"); $FAIL = 1;
86
pass_test("Gross atomic poplulations and net charges");
89
@dipole_ref = seek_dipole($REF_FILE);
90
@dipole_test = seek_dipole($TEST_FILE);
92
if (!compare_arrays(\@dipole_ref,\@dipole_test,4,4,$MTOL)) {
93
fail_test("Electric dipole moment"); $FAIL = 1;
96
pass_test("Electric dipole moment");
99
@angmom_ref = seek_angmom($REF_FILE);
100
@angmom_test = seek_angmom($TEST_FILE);
102
if (!compare_arrays(\@angmom_ref,\@angmom_test,3,3,$MTOL)) {
103
fail_test("Electronic angular momentum"); $FAIL = 1;
106
pass_test("Electronic angular momentum");
109
@epef_ref = seek_epef($REF_FILE);
110
@epef_test = seek_epef($TEST_FILE);
112
if (!compare_arrays(\@epef_ref,\@epef_test,8,8,$MTOL)) {
113
fail_test("Electrostatic potential and electric field"); $FAIL = 1;
116
pass_test("Electrostatic potential and electric field");
119
@edensity_ref = seek_edensity($REF_FILE);
120
@edensity_test = seek_edensity($TEST_FILE);
122
if (!compare_arrays(\@edensity_ref,\@edensity_test,2,2,$MTOL)) {
123
fail_test("Electron density"); $FAIL = 1;
126
pass_test("Electron density");
129
if (abs(seek_mvd($REF_FILE) - seek_mvd($TEST_FILE)) > $TOL) {
130
fail_test("Total one-electron MVD terms"); $FAIL = 1;
133
pass_test("Total one-electron MVD terms");
138
system("cat $RESULT");