-
Notifications
You must be signed in to change notification settings - Fork 1
/
Copy pathtest.py
240 lines (181 loc) · 6.53 KB
/
test.py
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
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
from jax.config import config
config.update("jax_enable_x64", True)
from xcauto.functionals import (
slaterx_n,
slaterx_a_b,
vwn3_n,
vwn3_a_b,
vwn5_n,
vwn5_a_b,
pbex_n_gnn,
pbex_a_b_gaa_gbb,
pbec_n_gnn,
pbec_a_b_gaa_gab_gbb,
b88_n_gnn,
b88_a_b_gaa_gbb,
lyp_n_gnn,
lyp_a_b_gaa_gab_gbb,
)
from xcauto.derv import derv
import pytest
def test_slaterx_unpolarized():
fun = slaterx_n
n = 0.05
d_0 = derv(fun, [n], [0])
d_1 = derv(fun, [n], [1])
assert d_0 == pytest.approx(-0.01360436879474179)
assert d_1 == pytest.approx(-0.362783167859781)
def test_slaterx_polarized():
fun = slaterx_a_b
a = 0.02
b = 0.05
d_00 = derv(fun, [a, b], [0, 0])
d_10 = derv(fun, [a, b], [1, 0])
d_01 = derv(fun, [a, b], [0, 1])
assert d_00 == pytest.approx(-0.022192101517910012)
assert d_10 == pytest.approx(-0.33677806019212597)
assert d_01 == pytest.approx(-0.4570781497340833)
def test_vwn3_unpolarized():
fun = vwn3_n
n = 0.05
d_0 = derv(fun, [n], [0])
d_1 = derv(fun, [n], [1])
assert d_0 == pytest.approx(-0.0033243334606879206)
assert d_1 == pytest.approx(-0.07438806748231225)
def test_vwn3_polarized():
fun = vwn3_a_b
a = 0.02
b = 0.05
d_00 = derv(fun, [a, b], [0, 0])
d_10 = derv(fun, [a, b], [1, 0])
d_01 = derv(fun, [a, b], [0, 1])
assert d_00 == pytest.approx(-0.004585556701793601)
assert d_10 == pytest.approx(-0.09784372868839261)
assert d_01 == pytest.approx(-0.06303262897292465)
def test_vwn5_unpolarized():
fun = vwn5_n
n = 0.05
d_0 = derv(fun, [n], [0])
d_1 = derv(fun, [n], [1])
assert d_0 == pytest.approx(-0.0024185694846377663)
assert d_1 == pytest.approx(-0.05545437748839972)
def test_vwn5_polarized():
fun = vwn5_a_b
a = 0.02
b = 0.05
d_00 = derv(fun, [a, b], [0, 0])
d_10 = derv(fun, [a, b], [1, 0])
d_01 = derv(fun, [a, b], [0, 1])
assert d_00 == pytest.approx(-0.0033313701535310127)
assert d_10 == pytest.approx(-0.07637590965268805)
assert d_01 == pytest.approx(-0.04561294583487131)
def test_pbex_unpolarized():
fun = pbex_n_gnn
n = 0.05
gnn = 0.05
d_00 = derv(fun, [n, gnn], [0, 0])
d_10 = derv(fun, [n, gnn], [1, 0])
d_01 = derv(fun, [n, gnn], [0, 1])
assert d_00 == pytest.approx(-0.019209216943125326)
assert d_10 == pytest.approx(-0.3664969949653799)
assert d_01 == pytest.approx(-0.05465579631923576)
def test_pbec_unpolarized():
fun = pbec_n_gnn
n = 0.05
gnn = 0.05
d_00 = derv(fun, [n, gnn], [0, 0])
d_10 = derv(fun, [n, gnn], [1, 0])
d_01 = derv(fun, [n, gnn], [0, 1])
assert d_00 == pytest.approx(-0.0001881151998459174)
assert d_10 == pytest.approx(-0.018915857103503467)
assert d_01 == pytest.approx(0.005695886444674986)
def test_pbex_polarized():
fun = pbex_a_b_gaa_gbb
a = 0.02
b = 0.05
gaa = 0.02
gbb = 0.04
d_0000 = derv(fun, [a, b, gaa, gbb], [0, 0, 0, 0])
d_1000 = derv(fun, [a, b, gaa, gbb], [1, 0, 0, 0])
d_0100 = derv(fun, [a, b, gaa, gbb], [0, 1, 0, 0])
d_0010 = derv(fun, [a, b, gaa, gbb], [0, 0, 1, 0])
d_0001 = derv(fun, [a, b, gaa, gbb], [0, 0, 0, 1])
assert d_0000 == pytest.approx(-0.030022232676348133)
assert d_1000 == pytest.approx(-0.4399544626404114)
assert d_0100 == pytest.approx(-0.4179516165421625)
assert d_0010 == pytest.approx(-0.037768955504833064)
assert d_0001 == pytest.approx(-0.07798714870271929)
def test_pbec_polarized():
fun = pbec_a_b_gaa_gab_gbb
a = 0.02
b = 0.05
gaa = 0.02
gab = 0.03
gbb = 0.04
d_00000 = derv(fun, [a, b, gaa, gab, gbb], [0, 0, 0, 0, 0])
d_10000 = derv(fun, [a, b, gaa, gab, gbb], [1, 0, 0, 0, 0])
d_01000 = derv(fun, [a, b, gaa, gab, gbb], [0, 1, 0, 0, 0])
d_00100 = derv(fun, [a, b, gaa, gab, gbb], [0, 0, 1, 0, 0])
d_00010 = derv(fun, [a, b, gaa, gab, gbb], [0, 0, 0, 1, 0])
d_00001 = derv(fun, [a, b, gaa, gab, gbb], [0, 0, 0, 0, 1])
assert d_00000 == pytest.approx(-0.0002365056872298918)
assert d_10000 == pytest.approx(-0.020444840022142356)
assert d_01000 == pytest.approx(-0.015836702168478496)
assert d_00100 == pytest.approx(0.0030212897704793786)
assert d_00010 == pytest.approx(0.006042579540958757)
assert d_00001 == pytest.approx(0.0030212897704793786)
def test_b88_unpolarized():
fun = b88_n_gnn
n = 0.05
gnn = 0.05
d_00 = derv(fun, [n, gnn], [0, 0])
d_10 = derv(fun, [n, gnn], [1, 0])
d_01 = derv(fun, [n, gnn], [0, 1])
assert d_00 == pytest.approx(-0.01979886998407452)
assert d_10 == pytest.approx(-0.3189432578863246)
assert d_01 == pytest.approx(-0.07838497813337346)
def test_b88_polarized():
fun = b88_a_b_gaa_gbb
a = 0.02
b = 0.05
gaa = 0.02
gbb = 0.04
d_0000 = derv(fun, [a, b, gaa, gbb], [0, 0, 0, 0])
d_1000 = derv(fun, [a, b, gaa, gbb], [1, 0, 0, 0])
d_0100 = derv(fun, [a, b, gaa, gbb], [0, 1, 0, 0])
d_0010 = derv(fun, [a, b, gaa, gbb], [0, 0, 1, 0])
d_0001 = derv(fun, [a, b, gaa, gbb], [0, 0, 0, 1])
assert d_0000 == pytest.approx(-0.03144503226070762)
assert d_1000 == pytest.approx(-0.3093251926971783)
assert d_0100 == pytest.approx(-0.4049705102105752)
assert d_0010 == pytest.approx(-0.11788498562531187)
assert d_0001 == pytest.approx(-0.08629201015426126)
def test_lyp_unpolarized():
fun = lyp_n_gnn
n = 0.05
gnn = 0.05
d_00 = derv(fun, [n, gnn], [0, 0])
d_10 = derv(fun, [n, gnn], [1, 0])
d_01 = derv(fun, [n, gnn], [0, 1])
assert d_00 == pytest.approx(0.00042087780985987616)
assert d_10 == pytest.approx(-0.09263104903773431)
assert d_01 == pytest.approx(0.0384853034977648)
def test_lyp_polarized():
fun = lyp_a_b_gaa_gab_gbb
a = 0.02
b = 0.05
gaa = 0.02
gab = 0.03
gbb = 0.04
d_00000 = derv(fun, [a, b, gaa, gab, gbb], [0, 0, 0, 0, 0])
d_10000 = derv(fun, [a, b, gaa, gab, gbb], [1, 0, 0, 0, 0])
d_01000 = derv(fun, [a, b, gaa, gab, gbb], [0, 1, 0, 0, 0])
d_00100 = derv(fun, [a, b, gaa, gab, gbb], [0, 0, 1, 0, 0])
d_00010 = derv(fun, [a, b, gaa, gab, gbb], [0, 0, 0, 1, 0])
d_00001 = derv(fun, [a, b, gaa, gab, gbb], [0, 0, 0, 0, 1])
assert d_00000 == pytest.approx(0.001542746435862988)
assert d_10000 == pytest.approx(-0.24548979946312044)
assert d_01000 == pytest.approx(-0.049365492793595686)
assert d_00100 == pytest.approx(0.07934548180341987)
assert d_00010 == pytest.approx(0.07002272860406972)
assert d_00001 == pytest.approx(-0.004609128608335719)