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
|
# fmt: off
import numpy as np
from ase.build import molecule
from ase.calculators.gamess_us import GAMESSUS
# NaCl dimer with LANL2DZ basis and ECP.
# Obtained from https://www.basissetexchange.org
basis = {}
basis['Na'] = """S 2
1 0.4972000 -0.2753574
2 0.0560000 1.0989969
S 1
1 0.0221000 1.0000000
P 2
1 0.6697000 -0.0683845
2 0.0636000 1.0140550
P 1
1 0.0204000 1.0000000"""
basis['Cl'] = """S 2
1 2.2310000 -0.4900589
2 0.4720000 1.2542684
S 1
1 0.1631000 1.0000000
P 2
1 6.2960000 -0.0635641
2 0.6333000 1.0141355
P 1
1 0.1819000 1.0000000"""
ecp = {}
ecp['Na'] = """NA-ECP GEN 10 2
5 ----- d-ul potential -----
-10.0000000 1 175.5502590
-47.4902024 2 35.0516791
-17.2283007 2 7.9060270
-6.0637782 2 2.3365719
-0.7299393 2 0.7799867
5 ----- s-d potential -----
3.0000000 0 243.3605846
36.2847626 1 41.5764759
72.9304880 2 13.2649167
23.8401151 2 3.6797165
6.0123861 2 0.9764209
6 ----- p-d potential -----
5.0000000 0 1257.2650682
117.4495683 1 189.6248810
423.3986704 2 54.5247759
109.3247297 2 13.7449955
31.3701656 2 3.6813579
7.1241813 2 0.9461106"""
ecp['Cl'] = """CL-ECP GEN 10 2
5 ----- d-ul potential -----
-10.0000000 1 94.8130000
66.2729170 2 165.6440000
-28.9685950 2 30.8317000
-12.8663370 2 10.5841000
-1.7102170 2 3.7704000
5 ----- s-d potential -----
3.0000000 0 128.8391000
12.8528510 1 120.3786000
275.6723980 2 63.5622000
115.6777120 2 18.0695000
35.0606090 2 3.8142000
6 ----- p-d potential -----
5.0000000 0 216.5263000
7.4794860 1 46.5723000
613.0320000 2 147.4685000
280.8006850 2 48.9869000
107.8788240 2 13.2096000
15.3439560 2 3.1831000"""
def test_gamess_us_basis_ecp(gamess_us_factory):
atoms = molecule('NaCl')
atoms.calc = GAMESSUS(basis=basis, ecp=ecp, label='NaCl')
e = atoms.get_potential_energy()
np.testing.assert_allclose(e, -407.32054460869796, atol=1e-3, rtol=1e-3)
|
