-
Notifications
You must be signed in to change notification settings - Fork 5
/
1.5.0-DEV-1f787492c3.log
274 lines (273 loc) · 28.2 KB
/
1.5.0-DEV-1f787492c3.log
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
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
Julia Version 1.5.0-DEV.507
Commit 1f787492c3 (2020-03-25 15:03 UTC)
Platform Info:
OS: Linux (x86_64-pc-linux-gnu)
CPU: Intel(R) Xeon(R) Silver 4114 CPU @ 2.20GHz
WORD_SIZE: 64
LIBM: libopenlibm
LLVM: libLLVM-9.0.1 (ORCJIT, skylake)
Environment:
JULIA_DEPOT_PATH = ::/usr/local/share/julia
JULIA_NUM_THREADS = 2
Resolving package versions...
Installed CompilerSupportLibraries_jll ─ v0.3.1+0
Installed OpenSpecFun_jll ────────────── v0.5.3+3
Installed Quante ─────────────────────── v0.1.0
Installed Parsers ────────────────────── v0.3.12
Installed SpecialFunctions ───────────── v0.10.0
Installed BenchmarkTools ─────────────── v0.5.0
Installed JSON ───────────────────────── v0.21.0
Updating `~/.julia/environments/v1.5/Project.toml`
62e6779b + Quante v0.1.0
Updating `~/.julia/environments/v1.5/Manifest.toml`
6e4b80f9 + BenchmarkTools v0.5.0
e66e0078 + CompilerSupportLibraries_jll v0.3.1+0
682c06a0 + JSON v0.21.0
efe28fd5 + OpenSpecFun_jll v0.5.3+3
69de0a69 + Parsers v0.3.12
62e6779b + Quante v0.1.0
276daf66 + SpecialFunctions v0.10.0
2a0f44e3 + Base64
ade2ca70 + Dates
8ba89e20 + Distributed
b77e0a4c + InteractiveUtils
76f85450 + LibGit2
8f399da3 + Libdl
37e2e46d + LinearAlgebra
56ddb016 + Logging
d6f4376e + Markdown
a63ad114 + Mmap
44cfe95a + Pkg
de0858da + Printf
3fa0cd96 + REPL
9a3f8284 + Random
ea8e919c + SHA
9e88b42a + Serialization
1a1011a3 + SharedArrays
6462fe0b + Sockets
2f01184e + SparseArrays
10745b16 + Statistics
8dfed614 + Test
cf7118a7 + UUIDs
4ec0a83e + Unicode
Testing Quante
Status `/tmp/jl_R6UrH5/Project.toml`
6e4b80f9 BenchmarkTools v0.5.0
62e6779b Quante v0.1.0
276daf66 SpecialFunctions v0.10.0
8ba89e20 Distributed
37e2e46d LinearAlgebra
1a1011a3 SharedArrays
8dfed614 Test
Status `/tmp/jl_R6UrH5/Manifest.toml`
6e4b80f9 BenchmarkTools v0.5.0
e66e0078 CompilerSupportLibraries_jll v0.3.1+0
682c06a0 JSON v0.21.0
efe28fd5 OpenSpecFun_jll v0.5.3+3
69de0a69 Parsers v0.3.12
62e6779b Quante v0.1.0
276daf66 SpecialFunctions v0.10.0
2a0f44e3 Base64
ade2ca70 Dates
8ba89e20 Distributed
b77e0a4c InteractiveUtils
76f85450 LibGit2
8f399da3 Libdl
37e2e46d LinearAlgebra
56ddb016 Logging
d6f4376e Markdown
a63ad114 Mmap
44cfe95a Pkg
de0858da Printf
3fa0cd96 REPL
9a3f8284 Random
ea8e919c SHA
9e88b42a Serialization
1a1011a3 SharedArrays
6462fe0b Sockets
2f01184e SparseArrays
10745b16 Statistics
8dfed614 Test
cf7118a7 UUIDs
4ec0a83e Unicode
┌ Warning: `lgamma(x::Real)` is deprecated, use `(logabsgamma(x))[1]` instead.
│ caller = gser at gamma.jl:27 [inlined]
└ @ Core ~/.julia/packages/Quante/vuQmp/src/gamma.jl:27
┌ Warning: `lgamma(x::Real)` is deprecated, use `(logabsgamma(x))[1]` instead.
│ caller = gcf(::Float64, ::Float64, ::Int64, ::Float64, ::Float64) at gamma.jl:46
└ @ Quante ~/.julia/packages/Quante/vuQmp/src/gamma.jl:46
Nel=14 Nclosed=7
SCF: Iteration TotalEnergy :=: Enuke + Eone + Etwo
HF: 1 -107.38090452350782 : 22.5140712945591 -101.24781936281876 -28.64715645524817
HF: 2 -108.77382756395966 : 22.5140712945591 -97.5310034462653 -33.756895412253456
HF: 3 -110.12551264856455 : 22.5140712945591 -98.67546170673994 -33.96412223638372
HF: 4 -110.76189261141113 : 22.5140712945591 -98.56583645141052 -34.71012745455972
HF: 5 -111.03516071971423 : 22.5140712945591 -98.54594349010449 -35.00328852416884
HF: 6 -111.14790948406988 : 22.5140712945591 -98.53039523396349 -35.131585544665505
HF: 7 -111.19369941830116 : 22.5140712945591 -98.52258558420598 -35.18518512865428
HF: 8 -111.21217070361581 : 22.5140712945591 -98.5183197857773 -35.20792221239762
HF: 9 -111.21959899289303 : 22.5140712945591 -98.51597841497613 -35.217691872475996
HF: 10 -111.22258182508688 : 22.5140712945591 -98.51467569564433 -35.22197742400165
HF: 11 -111.2237786459738 : 22.5140712945591 -98.5139427146534 -35.2239072258795
HF: 12 -111.22425864946581 : 22.5140712945591 -98.51352588607539 -35.22480405794953
HF: 13 -111.22445111774049 : 22.5140712945591 -98.51328640814978 -35.22523600414981
HF: 14 -111.22452828354255 : 22.5140712945591 -98.51314743694397 -35.225452141157696
HF: 15 -111.22455922038213 : 22.5140712945591 -98.51306598867728 -35.22556452626396
HF: 16 -111.22457162368042 : 22.5140712945591 -98.5130177839097 -35.22562513432981
HF: 17 -111.22457659678554 : 22.5140712945591 -98.51298897773385 -35.22565891361079
HF: 18 -111.22457859095766 : 22.5140712945591 -98.51297160085743 -35.225678284659345
HF: 19 -111.22457939070924 : 22.5140712945591 -98.51296102271681 -35.22568966255153
307.403853 seconds (224.96 M allocations: 27.956 GiB, 0.78% gc time)
CO Energy: -111.22457939070924 S&O STO-3G: -111.225
Nel=14 Nclosed=7
SCF: Iteration TotalEnergy :=: Enuke + Eone + Etwo
HF: 1 -104.09363805438082 : 23.625843780135007 -97.4020343160224 -30.317447518493427
HF: 2 -105.54021878932967 : 23.625843780135007 -96.78542951388083 -32.38063305558386
HF: 3 -106.24731429950728 : 23.625843780135007 -96.48366977076456 -33.38948830887773
HF: 4 -106.55317544462581 : 23.625843780135007 -96.33882609816774 -33.840193126593064
HF: 5 -106.6797497898435 : 23.625843780135007 -96.26909146511935 -34.03650210485916
HF: 6 -106.73119121822808 : 23.625843780135007 -96.23519312549071 -34.12184187287238
HF: 7 -106.751932712997 : 23.625843780135007 -96.21852152362203 -34.15925496950997
HF: 8 -106.76026511813208 : 23.625843780135007 -96.2102227423288 -34.17588615593829
HF: 9 -106.76360641865638 : 23.625843780135007 -96.20604250200134 -34.18340769679004
HF: 10 -106.7649450191207 : 23.625843780135007 -96.20391249208276 -34.18687630717294
HF: 11 -106.76548101280287 : 23.625843780135007 -96.20281498990609 -34.18850980303179
HF: 12 -106.76569556638698 : 23.625843780135007 -96.20224331120852 -34.18929603531346
HF: 13 -106.7657814341807 : 23.625843780135007 -96.20194233676439 -34.18968287755131
HF: 14 -106.76581579569235 : 23.625843780135007 -96.20178221012941 -34.18987736569794
HF: 15 -106.76582954493611 : 23.625843780135007 -96.20169613428838 -34.189977190782734
HF: 16 -106.76583504617479 : 23.625843780135007 -96.20164939337302 -34.19002943293678
HF: 17 -106.76583724719464 : 23.625843780135007 -96.2016237602976 -34.19005726703204
HF: 18 -106.76583812778433 : 23.625843780135007 -96.20160956816255 -34.19007233975678
292.574674 seconds (222.00 M allocations: 27.814 GiB, 0.78% gc time)
N2 Energy: -106.76583812778433 S&O STO-3G: -107.496
┌ Warning: `lgamma(x::Real)` is deprecated, use `(logabsgamma(x))[1]` instead.
│ caller = gser at gamma.jl:27 [inlined]
└ @ Core ~/.julia/packages/Quante/vuQmp/src/gamma.jl:27
┌ Warning: `lgamma(x::Real)` is deprecated, use `(logabsgamma(x))[1]` instead.
│ caller = gser at gamma.jl:27 [inlined]
└ @ Core ~/.julia/packages/Quante/vuQmp/src/gamma.jl:27
┌ Warning: `lgamma(x::Real)` is deprecated, use `(logabsgamma(x))[1]` instead.
│ caller = gser at gamma.jl:27 [inlined]
└ @ Core ~/.julia/packages/Quante/vuQmp/src/gamma.jl:27
S: 0.6065306597126335
T: 0.6065306597126335
V: 0.0 -0.8281442160449487
V: 0.25 -0.7990419008379454
V: 0.5 -0.7228383060053437
V: 0.75 -0.6248255535636188
V: 1.0 -0.5287466568645792
Testing simple molecules, sto-3g energy...
Building basis
2 basis functions
Calculating 1e ints
Calculating 2e ints
4.0 ints to calculate. Each '.' is 2.0
...Nel=2 Nclosed=1
S=
[0.9999999999999999 0.6647387449282997; 0.6647387449282997 0.9999999999999999]
h=
[-1.125810916294621 -0.9681258751914802; -0.9681258751914802 -1.125810916294621]
T=
[0.7600318835666092 0.24141861181119084; 0.24141861181119084 0.7600318835666092]
V=
[-1.8858427998612302 -1.209544487002671; -1.209544487002671 -1.8858427998612302]
E: [-1.2578170586017612, -0.4703348171545133]
U: [-0.5480396224736607 1.221218343106215; -0.5480396224736601 -1.221218343106215]
2e ints:
[0.7746059439196399, 0.4488373301616539, 0.3025451156658821, 0.5727937653751657, 0.4488373301616539, 0.7746059439196399]
SCF: Iteration TotalEnergy :=: Enuke + Eone + Etwo
D=
[0.3003474278010725 0.3003474278010722; 0.3003474278010722 0.30034742780107193]
HF: 1 -1.1170995844339022 : 0.7223600367025186 -1.2578170586017612 -0.5816425625346597
D=
[0.30034742780107243 0.3003474278010722; 0.3003474278010722 0.300347427801072]
HF: 2 -1.1170995844339022 : 0.7223600367025186 -1.2578170586017612 -0.5816425625346597
1.272583 seconds (627.20 k allocations: 33.132 MiB)
Nel=10 Nclosed=5
SCF: Iteration TotalEnergy :=: Enuke + Eone + Etwo
HF: 1 -73.22680978358557 : 9.32951149630016 -63.77027687859042 -18.786044401295296
HF: 2 -74.21491591132765 : 9.32951149630016 -62.14679373916345 -21.397633668464366
HF: 3 -74.65232617993207 : 9.32951149630016 -61.60442546329223 -22.377412212939998
HF: 4 -74.83500305481677 : 9.32951149630016 -61.41269949765019 -22.751815053466743
HF: 5 -74.90951562506281 : 9.32951149630016 -61.34404412114767 -22.894983000215305
HF: 6 -74.93961679589056 : 9.32951149630016 -61.3195161823406 -22.949612109850122
HF: 7 -74.95172849824831 : 9.32951149630016 -61.310893726404615 -22.970346268143853
HF: 8 -74.9565938591685 : 9.32951149630016 -61.3079786538504 -22.97812670161827
HF: 9 -74.95854705490724 : 9.32951149630016 -61.307078452907554 -22.980980098299852
HF: 10 -74.95933100370033 : 9.32951149630016 -61.3068633567034 -22.98197914329708
HF: 11 -74.95964565542849 : 9.32951149630016 -61.306862099183604 -22.982295052545034
HF: 12 -74.95977196011627 : 9.32951149630016 -61.306913560377005 -22.98236989603943
HF: 13 -74.9598226689431 : 9.32951149630016 -61.30696693533913 -22.982367229904135
HF: 14 -74.95984303194837 : 9.32951149630016 -61.30700933302655 -22.982345195221978
HF: 15 -74.95985121113256 : 9.32951149630016 -61.30703993462867 -22.982322772804046
HF: 16 -74.95985449739045 : 9.32951149630016 -61.30706106695966 -22.982304926730947
HF: 17 -74.95985581816807 : 9.32951149630016 -61.307075333486694 -22.982291980981532
HF: 18 -74.95985634918304 : 9.32951149630016 -61.307084848177105 -22.9822829973061
45.544362 seconds (34.52 M allocations: 4.312 GiB, 0.72% gc time)
Building basis
6 basis functions
Calculating 1e ints
Calculating 2e ints
324.0 ints to calculate. Each '.' is 18.0
.....................Nel=4 Nclosed=2
S=
[1.0 0.24113665118392036 0.0 0.0 -3.338907246407602e-18 0.0623882078806568; 0.24113665118392036 1.0 0.0 0.0 8.090419857980937e-18 0.38778479173351166; 0.0 0.0 1.0000000000000002 0.0 0.0 0.0; 0.0 0.0 0.0 1.0000000000000002 0.0 0.0; -3.338907246407602e-18 8.090419857980937e-18 0.0 0.0 1.0000000000000002 0.5071549239287345; 0.0623882078806568 0.38778479173351166 0.0 0.0 0.5071549239287345 0.9999999999999999]
h=
[-4.730746231304545 -1.0628629974042871 0.0 0.0 -0.015513775274376541 -0.28302379767712815; -1.0628629974042871 -1.3925675517633638 0.0 0.0 -0.1204953048510706 -0.6747086489344614; 0.0 0.0 -1.13301549813328 0.0 0.0 0.0; 0.0 0.0 0.0 -1.13301549813328 0.0 0.0; -0.015513775274376541 -0.1204953048510706 0.0 0.0 -1.2297660389809888 -0.8231045394742205; -0.28302379767712815 -0.6747086489344614 0.0 0.0 -0.8231045394742205 -1.438312085210884]
T=
[3.576786424486299 -0.020237380561294524 0.0 0.0 1.0050742576448385e-16 -0.015182030356924784; -0.020237380561294524 0.10216336611653977 0.0 0.0 9.472869575926744e-18 0.04016357806666125; 0.0 0.0 0.31968166922508967 0.0 0.0 0.0; 0.0 0.0 0.0 0.31968166922508967 0.0 0.0; 1.0050742576448385e-16 9.472869575926744e-18 0.0 0.0 0.31968166922508967 0.1239804973854413; -0.015182030356924784 0.04016357806666125 0.0 0.0 0.1239804973854413 0.7600318835666092]
V=
[-8.307532655790844 -1.0426256168429926 0.0 0.0 -0.015513775274376642 -0.26784176732020337; -1.0426256168429926 -1.4947309178799035 0.0 0.0 -0.12049530485107061 -0.7148722270011226; 0.0 0.0 -1.4526971673583697 0.0 0.0 0.0; 0.0 0.0 0.0 -1.4526971673583697 0.0 0.0; -0.015513775274376642 -0.12049530485107061 0.0 0.0 -1.5494477082060785 -0.9470850368596617; -0.26784176732020337 -0.7148722270011226 0.0 0.0 -0.9470850368596617 -2.1983439687774933]
E: [-4.732669250144187, -1.486029866524264, -1.1330154981332803, -1.1330154981332796, -1.1154357586516848, -0.9479967982615237]
U: [-1.0054961548821344 0.10705471453963754 -8.433414759311829e-16 -4.046131151755606e-15 -0.18977347282656884 0.07131355877498234; 0.025015197919220366 -0.30583827378981465 4.049080996949887e-15 1.9656478548546886e-14 0.9365745196073734 -0.5960171462563041; 5.551115123125783e-17 -1.249000902703301e-16 -0.08852186028962848 0.9960742343072944 -2.042810365310288e-14 -2.7755575615628914e-16; 2.220446049250313e-16 -1.3010426069826053e-16 0.9960742343072947 0.08852186028962841 -6.217248937900877e-15 0.0; -0.001666025143483075 -0.31813033085031006 -1.8349427342321675e-15 -9.396455884088689e-15 -0.4248637763997317 -1.0738715473580895; -0.00427933359177187 -0.6670879230963064 -1.1454966742772811e-15 -4.7678304552365714e-15 -0.23827720306239364 1.0904747085314679]
2e ints:
[1.6803951695331898, 0.2654203646077187, 0.049941457240219686, 0.39772686108959754, 0.09286014364192013, 0.29056229500902925, 0.0, 0.0, 0.0, 0.008981319284146876, 0.0, 0.0, 0.0, 0.013788268908942618, 0.06418432858618388, 0.39663964228846493, 0.0928803968305768, 0.2904969755878943, 0.0, 0.0, 0.31294551115932095, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.008981319284146876, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.013788268908942618, 0.06418432858618388, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.016869139513679115, 0.39663964228846493, 0.0928803968305768, 0.2904969755878943, 0.0, 0.0, 0.27920723213196275, 0.0, 0.0, 0.0, 0.31294551115932095, -9.645556874830925e-18, -1.2368425659177096e-18, 1.88988258324805e-18, 0.0, 0.0, 2.0546726077601306e-18, 0.0, 0.0, 0.0, 2.0546726077601306e-18, 0.008981319284146876, 4.980527837358732e-18, 3.2619850144193316e-18, 1.6191766501719963e-18, 0.0, 0.0, 6.55780891405498e-18, 0.0, 0.0, 0.0, 6.55780891405498e-18, 0.013788268908942618, 0.06418432858618388, 0.0, 0.0, 0.0, 1.1899060704188328e-18, 2.8003994689972576e-18, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.016869139513679115, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.1899060704188328e-18, 2.8003994689972576e-18, 0.0, 0.0, 0.0, 0.0, 0.0, 0.016869139513679115, 0.39663964228846493, 0.0928803968305768, 0.2904969755878943, 0.0, 0.0, 0.27920723213196275, 0.0, 0.0, 0.0, 0.27920723213196275, 4.434484748597798e-18, 1.2158607852049501e-17, 0.0, 0.0, 0.31294551115932095, 0.06673396770414669, 0.012620598638531735, 0.02388545407727867, 0.0, 0.0, 0.023604832299752375, 0.0, 0.0, 0.0, 0.023604832299752375, 0.001492272430983647, 0.002891161723563688, 0.0, 0.0, 0.024457596908721378, 0.0034862705333883167, 0.14596444422610827, 0.03443571481497561, 0.1126226803835977, 0.0, 0.0, 0.10696210179888317, 0.0, 0.0, 0.0, 0.10696210179888317, 0.005610129622053195, 0.033051117005616436, 0.0, 0.0, 0.12382568270043733, 0.01037795465570422, 0.07090836031824958, 0.0, 0.0, 0.0, 0.0028669465927147505, 0.013055295140459777, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.005185017473050787, 0.0, 0.0, 0.0, 0.0, 0.005280625871173754, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0028669465927147505, 0.013055295140459777, 0.0, 0.0, 0.0, 0.0, 0.0, 0.005185017473050787, 0.0, 0.0, 0.0, 0.0, 0.005280625871173754, 0.17771939256542632, 0.0423935602490053, 0.14400904031943848, 0.0, 0.0, 0.13434158959892134, 0.0, 0.0, 0.0, 0.13434158959892134, 0.008721129348030765, 0.05057776112643517, 0.0, 0.0, 0.16316946348450898, 0.013326385933063218, 0.09956151143349919, 0.0, 0.0, 0.14198400237178882, 0.32358050774845615, 0.07770946854193947, 0.27814663726303723, 0.0, 0.0, 0.2539337791170916, 0.0, 0.0, 0.0, 0.2539337791170916, 0.014760140933008894, 0.10475329596840663, 0.0, 0.0, 0.32620957580392934, 0.02454004453455279, 0.21734208254529888, 0.0, 0.0, 0.3173923492698283, 0.7746059439196399]
SCF: Iteration TotalEnergy :=: Enuke + Eone + Etwo
D=
[1.0224832293879205 -0.05789411441725577 -6.918739262597555e-17 -2.371932709538845e-16 -0.0323821698798712 -0.06711205370793019; -0.05789411441725577 0.0941628098416714 3.9587850439243476e-17 4.534535224375078e-17 0.09725475527873882 0.20391397048904644; -6.918739262597555e-17 3.9587850439243476e-17 1.8681520460556188e-32 2.857598554984561e-32 3.9642024067238744e-17 8.308179107879385e-17; -2.371932709538845e-16 4.534535224375078e-17 2.857598554984561e-32 6.623092522815418e-32 4.1020179606192745e-17 8.584077811845562e-17; -0.0323821698798712 0.09725475527873882 3.9642024067238744e-17 4.1020179606192745e-17 0.10120968304670645 0.2122280311582354; -0.06711205370793019 0.20391397048904644 8.308179107879385e-17 8.584077811845562e-17 0.2122280311582354 0.44502460983693326]
HF: 1 -7.832248066137741 : 0.9739538361317303 -6.21869911666845 -2.5875027856010213
D=
[1.014869695762407 -0.046432904327708746 -4.746187371132251e-17 -9.875637855115336e-17 -0.04941806300667931 -0.07552878338472488; -0.046432904327708746 0.1437812471654733 2.7674762035099195e-17 3.0384198107390975e-17 0.13159145500021896 0.22286181735551758; -4.746187371132251e-17 2.7674762035099195e-17 9.285445892391549e-33 1.283085226870074e-32 2.666007014651904e-17 4.9503701521959294e-17; -9.875637855115336e-17 3.0384198107390975e-17 1.283085226870074e-32 2.7907963935536506e-32 2.713671203779998e-17 5.06773723840353e-17; -0.04941806300667931 0.13159145500021896 2.666007014651904e-17 2.713671203779998e-17 0.1218790154317343 0.20878479641295472; -0.07552878338472488 0.22286181735551758 4.9503701521959294e-17 5.06773723840353e-17 0.20878479641295472 0.36667028068489926]
HF: 2 -7.848034551131691 : 0.9739538361317303 -6.211744542227804 -2.6102438450356162
D=
[1.0114801790868522 -0.04199806940666519 -5.4398922023268346e-17 -1.753421002321654e-16 -0.05732067088163528 -0.08017101612632757; -0.04199806940666519 0.17065557767350256 1.454472886692802e-17 1.9087126171478134e-17 0.14699079910874807 0.23352573279432087; -5.4398922023268346e-17 1.454472886692802e-17 5.824826739650301e-33 1.3108308837461476e-32 1.4602544096494803e-17 2.5394733524220243e-17; -1.753421002321654e-16 1.9087126171478134e-17 1.3108308837461476e-32 4.166128346372059e-32 2.0668434098494987e-17 3.360873933443676e-17; -0.05732067088163528 0.14699079910874807 1.4602544096494803e-17 2.0668434098494987e-17 0.12797759191983465 0.2045205539952115; -0.08017101612632757 0.23352573279432087 2.5394733524220243e-17 3.360873933443676e-17 0.2045205539952115 0.3315819836670919]
HF: 3 -7.855236478240508 : 0.9739538361317303 -6.207801475558351 -2.6213888388138877
D=
[1.0100650301585927 -0.04062636806464369 -6.236842620334971e-18 -1.429210712347426e-16 -0.06090235918591176 -0.08281898472153473; -0.04062636806464369 0.18574245977367315 2.189876584835126e-17 2.4446024186473075e-17 0.1537497329985064 0.23984324610227356; -6.236842620334971e-18 2.189876584835126e-17 5.1185568185755324e-33 5.374864775385225e-33 1.8253075268115365e-17 2.9543510097767924e-17; -1.429210712347426e-16 2.4446024186473075e-17 5.374864775385225e-33 2.708300082424019e-32 2.4016702823230378e-17 3.6829190980711357e-17; -0.06090235918591176 0.1537497329985064 1.8253075268115365e-17 2.4016702823230378e-17 0.12852032765005655 0.20081863191379468; -0.08281898472153473 0.23984324610227356 2.9543510097767924e-17 3.6829190980711357e-17 0.20081863191379468 0.3158916087176238]
HF: 4 -7.858378838595771 : 0.9739538361317303 -6.205581567152448 -2.626751107575052
D=
[1.009548781088311 -0.040510954922511326 1.5037433126048735e-17 1.1250066785878363e-17 -0.062460856796180825 -0.08439107361961003; -0.040510954922511326 0.19457261951757954 7.395588966851331e-18 5.849921236397828e-18 0.15660954853063672 0.24379760138544126; 1.5037433126048735e-17 7.395588966851331e-18 2.5587129013462736e-33 4.137502632275757e-33 5.679215630442539e-18 9.524699336936449e-18; 1.1250066785878363e-17 5.849921236397828e-18 4.137502632275757e-33 1.8575675706860873e-32 4.370420942272474e-18 7.488339170646693e-18; -0.062460856796180825 0.15660954853063672 5.679215630442539e-18 4.370420942272474e-18 0.1272131443222509 0.19792525440864284; -0.08439107361961003 0.24379760138544126 9.524699336936449e-18 7.488339170646693e-18 0.19792525440864284 0.30889328392976967]
HF: 5 -7.859727276491847 : 0.9739538361317303 -6.204331875967683 -2.6293492366558935
D=
[1.0094228823906533 -0.0408460435945609 3.7765285522774954e-18 5.4206570007434954e-18 -0.06308835952448479 -0.0853634592244186; -0.0408460435945609 0.19996654593772223 1.6080812063664004e-17 -8.424535709734978e-20 0.1577380418302255 0.24639029528974132; 3.7765285522774954e-18 1.6080812063664004e-17 2.4336666831460043e-33 1.3948349744467035e-33 1.2475820773688175e-17 1.9790065937458666e-17; 5.4206570007434954e-18 -8.424535709734978e-20 1.3948349744467035e-33 7.478696697501693e-33 -1.5287651409507438e-19 2.5005236019416845e-20; -0.06308835952448479 0.1577380418302255 1.2475820773688175e-17 -1.5287651409507438e-19 0.1255199200757187 0.19575823886230448; -0.0853634592244186 0.24639029528974132 1.9790065937458666e-17 2.5005236019416845e-20 0.19575823886230448 0.30578862624247405]
HF: 6 -7.860304274545033 : 0.9739538361317303 -6.203620980258186 -2.630637130418577
D=
[1.0094520124516728 -0.04128773198564825 8.642089803816235e-18 -6.933005495437828e-17 -0.06330002908575504 -0.08598794495397458; -0.04128773198564825 0.20339409511299683 1.4384477473659858e-17 1.288569532490293e-17 0.1581183754260332 0.24814872741699598; 8.642089803816235e-18 1.4384477473659858e-17 1.613041885806957e-33 3.88153742560147e-34 1.0839128040297178e-17 1.7241234645500278e-17; -6.933005495437828e-17 1.288569532490293e-17 3.88153742560147e-34 1.2244477582796443e-32 1.2049038684182808e-17 1.8147891557344363e-17; -0.06330002908575504 0.1581183754260332 1.0839128040297178e-17 1.2049038684182808e-17 0.12396715442488301 0.19416687640085015; -0.08598794495397458 0.24814872741699598 1.7241234645500278e-17 1.8147891557344363e-17 0.19416687640085015 0.30442599641070583]
HF: 7 -7.860552381533147 : 0.9739538361317303 -6.203208291024284 -2.6312979266405927
D=
[1.0095311316532947 -0.04170163169958933 7.208582261587715e-18 -2.5848967022224293e-17 -0.06333570049291926 -0.08640183331657875; -0.04170163169958933 0.20564593820395938 1.695685461397445e-17 1.6208340536589353e-19 0.15819109018427813 0.24936842536053283; 7.208582261587715e-18 1.695685461397445e-17 1.7154111665641586e-33 -2.8598693162796225e-34 1.270542031882967e-17 2.0210535337912145e-17; -2.5848967022224293e-17 1.6208340536589353e-19 -2.8598693162796225e-34 5.0995729852749856e-33 9.788421989727476e-19 1.1985249230627314e-18; -0.06333570049291926 0.15819109018427813 1.270542031882967e-17 9.788421989727476e-19 0.12270122735824555 0.19300966648984197; -0.08640183331657875 0.24936842536053283 2.0210535337912145e-17 1.1985249230627314e-18 0.19300966648984197 0.3038400262558102]
HF: 8 -7.860660094534743 : 0.9739538361317303 -6.20296199636498 -2.631651934301493
D=
[1.009616209995235 -0.042045354000643395 8.92002584522443e-17 -7.60479456426349e-18 -0.06330458714650927 -0.08668295342689197; -0.042045354000643395 0.2071645866194628 -2.0823448162064716e-17 -7.501637642254889e-18 0.15814963036622098 0.2502263755350974; 8.92002584522443e-17 -2.0823448162064716e-17 1.7632819294228395e-32 1.71892508682849e-33 -1.8399609908504008e-17 -2.8071610841371665e-17; -7.60479456426349e-18 -7.501637642254889e-18 1.71892508682849e-33 2.50057545059627e-33 -5.392931708424269e-18 -8.679209678812279e-18; -0.06330458714650927 0.15814963036622098 -1.8399609908504008e-17 -5.392931708424269e-18 0.12172440099415419 0.19217253593151024; -0.08668295342689197 0.2502263755350974 -2.8071610841371665e-17 -8.679209678812279e-18 0.19217253593151024 0.3035976808211816]
HF: 9 -7.860707449744908 : 0.9739538361317303 -6.202810292692665 -2.631850993183973
D=
[1.0096909962515193 -0.042314508274038536 8.794507644532619e-17 -6.856522328836955e-17 -0.06325453787666482 -0.08687736666913097; -0.042314508274038536 0.20820884653975572 -4.694270000205912e-17 -6.724760615455411e-18 0.1580759198123069 0.25083496068765887; 8.794507644532619e-17 -4.694270000205912e-17 2.2231950897748064e-32 -3.0657465781025372e-33 -3.7947609046429065e-17 -5.925980462542753e-17; -6.856522328836955e-17 -6.724760615455411e-18 -3.0657465781025372e-33 8.424769961530892e-33 -2.916762748557895e-18 -5.573530048486139e-18; -0.06325453787666482 0.1580759198123069 -3.7947609046429065e-17 -2.916762748557895e-18 0.12099245145766452 0.19156872105670983; -0.08687736666913097 0.25083496068765887 -5.925980462542753e-17 -5.573530048486139e-18 0.19156872105670983 0.30350510352943216]
HF: 10 -7.860728572894483 : 0.9739538361317303 -6.202713832027848 -2.631968576998365
D=
[1.009751317357015 -0.04251848659367659 6.441852087876868e-17 -3.106110924155712e-17 -0.06320504708947043 -0.0870135310157506; -0.04251848659367659 0.20893689724280803 -3.758571868850995e-17 7.25686238114857e-18 0.1580023039433368 0.25126878959731863; 6.441852087876868e-17 -3.758571868850995e-17 1.2783077351152494e-32 -2.783266390176947e-33 -3.015198890645316e-17 -4.72072379989631e-17; -3.106110924155712e-17 7.25686238114857e-18 -2.783266390176947e-33 4.161608277913939e-33 6.3853045436350324e-18 9.77629428115714e-18; -0.06320504708947043 0.1580023039433368 -3.015198890645316e-17 6.3853045436350324e-18 0.12045310990041604 0.19113394948612444; -0.0870135310157506 0.25126878959731863 -4.72072379989631e-17 9.77629428115714e-18 0.19113394948612444 0.30347596525393367]
HF: 11 -7.8607381423658795 : 0.9739538361317303 -6.202650690446735 -2.632041288050875
D=
[1.0097978241158971 -0.0426700745516746 6.265526697069253e-17 -5.4114953113241475e-19 -0.06316287333774032 -0.0871097246838017; -0.0426700745516746 0.20944936097657552 -2.729955584943883e-17 -2.9894209297124364e-17 0.15793966667600157 0.2515789242743336; 6.265526697069253e-17 -2.729955584943883e-17 8.276988431615062e-33 2.3799516586055135e-33 -2.2355052558424146e-17 -3.4834461068673204e-17; -5.4114953113241475e-19 -2.9894209297124364e-17 2.3799516586055135e-33 1.0254936500869936e-32 -2.2290932761793684e-17 -3.563758290897049e-17; -0.06316287333774032 0.15793966667600157 -2.2355052558424146e-17 -2.2290932761793684e-17 0.12005963516143739 0.1908212341188597; -0.0871097246838017 0.2515789242743336 -3.4834461068673204e-17 -3.563758290897049e-17 0.1908212341188597 0.30347223828080594]
HF: 12 -7.860742546752991 : 0.9739538361317303 -6.2026083351852375 -2.632088047699483
D=
[1.0098327542750754 -0.04278136098840733 7.183966392596537e-17 7.058207242981405e-17 -0.06312933749227116 -0.08717807117545767; -0.04278136098840733 0.20981241906827222 -3.192284001013279e-17 -2.3469463456506488e-17 0.15789005176657456 0.25180099414024354; 7.183966392596537e-17 -3.192284001013279e-17 9.816903069374009e-33 7.712678937650543e-33 -2.603748747849717e-17 -4.0646195599812004e-17; 7.058207242981405e-17 -2.3469463456506488e-17 7.712678937650543e-33 1.2953755931992517e-32 -1.968033992531838e-17 -3.051199271039301e-17; -0.06312933749227116 0.15789005176657456 -2.603748747849717e-17 -1.968033992531838e-17 0.11977431730881852 0.19059646717671305; -0.08717807117545767 0.25180099414024354 -4.0646195599812004e-17 -3.051199271039301e-17 0.19059646717671305 0.3034775190796486]
HF: 13 -7.860744605522916 : 0.9739538361317303 -6.20257936856013 -2.632119073094515
D=
[1.00985857228241 -0.04286242477061285 7.165180995240917e-17 9.582002575056624e-17 -0.06310366189383865 -0.08722681341394448; -0.04286242477061285 0.21007074638040454 -3.510570166000278e-17 -1.1889154892002497e-17 0.15785221782109682 0.25196015371561353; 7.165180995240917e-17 -3.510570166000278e-17 1.0331178993976421e-32 7.811241476259225e-33 -2.836553006840307e-17 -4.44102634497717e-17; 9.582002575056624e-17 -1.1889154892002497e-17 7.811241476259225e-33 1.272153137757851e-32 -1.181820922886765e-17 -1.7602797874998147e-17; -0.06310366189383865 0.15785221782109682 -2.836553006840307e-17 -1.181820922886765e-17 0.11956820575934782 0.19043499012013204; -0.08722681341394448 0.25196015371561353 -4.44102634497717e-17 -1.7602797874998147e-17 0.19043499012013204 0.3034850105325318]
HF: 14 -7.860745582058085 : 0.9739538361317303 -6.202559268193996 -2.632140149995819
34.023493 seconds (25.50 M allocations: 3.176 GiB, 0.70% gc time)
Test Summary: | Pass Total
Quante.jl | 157 157
All tests passed! 8^)
Testing Quante tests passed