1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
|
#include "api.hpp"
#include "testutil.hpp"
#include <iostream>
double g_coords[66] = {0.0, 0.0, 0.0,
0.0, 0.0, 0.0,
0.0, 0.0, 0.0,
0.0, 0.0, 0.0,
0.0, 0.0, 0.0,
0.0, 0.0, 0.0,
0.0, 0.0, 0.0,
0.0, 0.0, 0.0,
0.0, 0.0, 0.0,
0.0, 0.0, 0.0,
0.0, 0.0, 0.0,
0.0, 0.0, 0.0,
0.0, 0.0, 4.545,
0.0, 0.0, 4.545,
0.0, 0.0, 4.545,
0.0, 0.0, 4.545,
0.0, 0.0, 4.545,
0.0, 0.0, 4.545,
0.0, 0.0, 4.545,
0.0, 0.0, 4.545,
0.0, 0.0, 4.545,
0.0, 0.0, 4.545
};
double g_exps[42] = {20.115299000, 12.193477000,
6.0735294368, 1.3174451569, 0.58596768244, 0.13875427354, 0.048876985527,
8.6096650000, 7.3353260000, 1.6575296365, 0.78159310216,
0.32384840661, 0.0540000,
4.1439490000, 3.5682570000, 1.2345757130, 0.48190232338,
0.16490636769,
0.7248200,
445.90489176, 23.336842412, 19.583446104, 8.5112089186, 2.1996161861, 1.0668970454,
11.720547572, 1.7625986449,
0.28697476318, 0.11227609607,
20.499027254, 10.558754576, 1.5015895485, 0.64597173095,
3.0288656771, 0.34506591841, 0.11134513813,
51.235354920, 15.616239482, 4.5266002139, 2.0529808766, 0.87640281623,
0.30900000000};
double g_coefs[42] = {-0.15910719389, 0.79105526778,
1.0, 1.0, 1.0, 1.0, 1.0,
0.50053018599, -0.72681584494, 0.57315511417, 0.49579068859,
1.0, 1.0,
-0.37099566643, 0.40197233762, 0.46001988624, 0.46152130957882,
1.0,
1.0,
0.20037290389E-02, -0.14989397324, 0.36436474913, -0.75538138199, 0.82816359356, 0.42161048110,
-0.16160234511E-01, 0.35271525193,
1.0, 1.0,
0.077159335656, -0.38370372780, 0.83554174719, 0.16787259488,
1.0, 1.0, 1.0,
0.40345130346E-02, -0.50768108881E-02, 0.29151065356, 0.51145783605, 0.31232025297,
1.0};
int g_ams[22] = {0, 0, 0, 0, 0, 0, 1, 1, 1, 2, 2, 3, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2};
int g_lengths[22] = {2, 1, 1, 1, 1, 1, 4, 1, 1, 4, 1, 1, 6, 2, 1, 1, 4, 1, 1, 1, 5, 1};
double u_coords[6] = {0.0, 0.0, 0.0,
0.0, 0.0, 4.545};
double u_exps[30] = {4.78982, 2.39491,
13.2051, 6.60255, 4.78982, 2.39491,
10.45202, 5.22601, 4.78982, 2.39491,
7.8511, 3.92555, 4.78982, 2.39491,
1.0,
40.033376, 17.300576, 8.85172,
15.720141, 15.208222, 8.294186, 7.753949,
13.817751, 13.587805, 6.94763, 6.960099,
18.522950, 18.251035, 7.557901, 7.597404};
double u_coefs[30] = {30.4900889, 5.17107381,
426.8466792, 37.007082885, -30.4900889, -5.17107381,
261.19958038, 26.96249604, -30.4900889, -5.17107381,
124.79066561, 16.30072573, -30.4900889, -5.17107381,
0.0,
49.989649, 281.006556, 61.416739,
67.416239, 134.807696, 14.566548, 28.968422,
35.538756, 53.339759, 9.716466, 14.977500,
-20.176618, -26.088077, -0.220434, -0.221646};
int u_ams[30] = {3, 3, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 2,
4, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3};
int u_ns[30] = {2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,
2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2};
int u_lengths[2] = {14, 16};
int main(int argc, char* argv[]) {
using namespace libecpint;
ECPIntegrator factory;
factory.set_gaussian_basis(22, g_coords, g_exps, g_coefs, g_ams, g_lengths);
factory.set_ecp_basis(2, u_coords, u_exps, u_coefs, u_ams, u_ns, u_lengths);
factory.init();
factory.compute_integrals();
std::vector<double> flat_result;
std::shared_ptr<std::vector<double>> ints = factory.get_integrals();
for (int i = 0; i < ints->size(); i++)
flat_result.push_back((*ints)[i]);
#ifdef WRITE_NEW_BENCHMARK
for (auto& v : flat_result) std::cout << std::setprecision(15) << v << std::endl;
#endif
return check_file<double>("type1_test2.output", flat_result);
}
|
