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Results with Julia v1.2.0
Testing was successful .
Last evaluation was ago and took 15 minutes, 13 seconds.
Click here to download the log file.
Click here to show the log contents.
Resolving package versions...
Installed Quante ─────────── v0.1.0
Installed URIParser ──────── v0.4.0
Installed Compat ─────────── v2.2.0
Installed Parsers ────────── v0.3.10
Installed BenchmarkTools ─── v0.4.3
Installed SpecialFunctions ─ v0.8.0
Installed BinaryProvider ─── v0.5.8
Installed JSON ───────────── v0.21.0
Installed BinDeps ────────── v0.8.10
Updating `~/.julia/environments/v1.2/Project.toml`
[62e6779b] + Quante v0.1.0
Updating `~/.julia/environments/v1.2/Manifest.toml`
[6e4b80f9] + BenchmarkTools v0.4.3
[9e28174c] + BinDeps v0.8.10
[b99e7846] + BinaryProvider v0.5.8
[34da2185] + Compat v2.2.0
[682c06a0] + JSON v0.21.0
[69de0a69] + Parsers v0.3.10
[62e6779b] + Quante v0.1.0
[276daf66] + SpecialFunctions v0.8.0
[30578b45] + URIParser v0.4.0
[2a0f44e3] + Base64
[ade2ca70] + Dates
[8bb1440f] + DelimitedFiles
[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
Building SpecialFunctions → `~/.julia/packages/SpecialFunctions/ne2iw/deps/build.log`
Testing Quante
Status `/tmp/jl_xnhEYi/Manifest.toml`
[6e4b80f9] BenchmarkTools v0.4.3
[9e28174c] BinDeps v0.8.10
[b99e7846] BinaryProvider v0.5.8
[34da2185] Compat v2.2.0
[682c06a0] JSON v0.21.0
[69de0a69] Parsers v0.3.10
[62e6779b] Quante v0.1.0
[276daf66] SpecialFunctions v0.8.0
[30578b45] URIParser v0.4.0
[2a0f44e3] Base64 [`@stdlib/Base64`]
[ade2ca70] Dates [`@stdlib/Dates`]
[8bb1440f] DelimitedFiles [`@stdlib/DelimitedFiles`]
[8ba89e20] Distributed [`@stdlib/Distributed`]
[b77e0a4c] InteractiveUtils [`@stdlib/InteractiveUtils`]
[76f85450] LibGit2 [`@stdlib/LibGit2`]
[8f399da3] Libdl [`@stdlib/Libdl`]
[37e2e46d] LinearAlgebra [`@stdlib/LinearAlgebra`]
[56ddb016] Logging [`@stdlib/Logging`]
[d6f4376e] Markdown [`@stdlib/Markdown`]
[a63ad114] Mmap [`@stdlib/Mmap`]
[44cfe95a] Pkg [`@stdlib/Pkg`]
[de0858da] Printf [`@stdlib/Printf`]
[3fa0cd96] REPL [`@stdlib/REPL`]
[9a3f8284] Random [`@stdlib/Random`]
[ea8e919c] SHA [`@stdlib/SHA`]
[9e88b42a] Serialization [`@stdlib/Serialization`]
[1a1011a3] SharedArrays [`@stdlib/SharedArrays`]
[6462fe0b] Sockets [`@stdlib/Sockets`]
[2f01184e] SparseArrays [`@stdlib/SparseArrays`]
[10745b16] Statistics [`@stdlib/Statistics`]
[8dfed614] Test [`@stdlib/Test`]
[cf7118a7] UUIDs [`@stdlib/UUIDs`]
[4ec0a83e] Unicode [`@stdlib/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
366.989811 seconds (247.29 M allocations: 28.951 GiB, 1.39% 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
342.029990 seconds (232.07 M allocations: 28.216 GiB, 1.16% 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
0.746864 seconds (209.38 k allocations: 14.714 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
59.544409 seconds (36.09 M allocations: 4.377 GiB, 1.46% 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
46.061486 seconds (26.65 M allocations: 3.223 GiB, 1.36% gc time)
Test Summary: | Pass Total
Quante.jl | 157 157
All tests passed! 8^)
Testing Quante tests passed
Results with Julia v1.3.0
Testing was successful .
Last evaluation was ago and took 13 minutes, 44 seconds.
Click here to download the log file.
Click here to show the log contents.
Resolving package versions...
Installed Quante ─────────── v0.1.0
Installed OpenSpecFun_jll ── v0.5.3+1
Installed Parsers ────────── v0.3.10
Installed BenchmarkTools ─── v0.4.3
Installed SpecialFunctions ─ v0.9.0
Installed JSON ───────────── v0.21.0
Updating `~/.julia/environments/v1.3/Project.toml`
[62e6779b] + Quante v0.1.0
Updating `~/.julia/environments/v1.3/Manifest.toml`
[6e4b80f9] + BenchmarkTools v0.4.3
[682c06a0] + JSON v0.21.0
[efe28fd5] + OpenSpecFun_jll v0.5.3+1
[69de0a69] + Parsers v0.3.10
[62e6779b] + Quante v0.1.0
[276daf66] + SpecialFunctions v0.9.0
[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_JyOtDb/Manifest.toml`
[6e4b80f9] BenchmarkTools v0.4.3
[682c06a0] JSON v0.21.0
[efe28fd5] OpenSpecFun_jll v0.5.3+1
[69de0a69] Parsers v0.3.10
[62e6779b] Quante v0.1.0
[276daf66] SpecialFunctions v0.9.0
[2a0f44e3] Base64 [`@stdlib/Base64`]
[ade2ca70] Dates [`@stdlib/Dates`]
[8ba89e20] Distributed [`@stdlib/Distributed`]
[b77e0a4c] InteractiveUtils [`@stdlib/InteractiveUtils`]
[76f85450] LibGit2 [`@stdlib/LibGit2`]
[8f399da3] Libdl [`@stdlib/Libdl`]
[37e2e46d] LinearAlgebra [`@stdlib/LinearAlgebra`]
[56ddb016] Logging [`@stdlib/Logging`]
[d6f4376e] Markdown [`@stdlib/Markdown`]
[a63ad114] Mmap [`@stdlib/Mmap`]
[44cfe95a] Pkg [`@stdlib/Pkg`]
[de0858da] Printf [`@stdlib/Printf`]
[3fa0cd96] REPL [`@stdlib/REPL`]
[9a3f8284] Random [`@stdlib/Random`]
[ea8e919c] SHA [`@stdlib/SHA`]
[9e88b42a] Serialization [`@stdlib/Serialization`]
[1a1011a3] SharedArrays [`@stdlib/SharedArrays`]
[6462fe0b] Sockets [`@stdlib/Sockets`]
[2f01184e] SparseArrays [`@stdlib/SparseArrays`]
[10745b16] Statistics [`@stdlib/Statistics`]
[8dfed614] Test [`@stdlib/Test`]
[cf7118a7] UUIDs [`@stdlib/UUIDs`]
[4ec0a83e] Unicode [`@stdlib/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
333.546062 seconds (244.21 M allocations: 28.978 GiB, 1.29% 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
312.805515 seconds (228.04 M allocations: 28.216 GiB, 1.02% 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
0.713815 seconds (194.77 k allocations: 13.760 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
47.929198 seconds (35.67 M allocations: 4.387 GiB, 1.24% 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
35.782592 seconds (26.19 M allocations: 3.223 GiB, 1.18% gc time)
Test Summary: | Pass Total
Quante.jl | 157 157
All tests passed! 8^)
Testing Quante tests passed
Results with Julia v1.3.1-pre-7704df0a5a
Testing was successful .
Last evaluation was ago and took 12 minutes, 35 seconds.
Click here to download the log file.
Click here to show the log contents.
Resolving package versions...
Installed Quante ─────────── v0.1.0
Installed OpenSpecFun_jll ── v0.5.3+1
Installed Parsers ────────── v0.3.10
Installed BenchmarkTools ─── v0.4.3
Installed SpecialFunctions ─ v0.9.0
Installed JSON ───────────── v0.21.0
Updating `~/.julia/environments/v1.3/Project.toml`
[62e6779b] + Quante v0.1.0
Updating `~/.julia/environments/v1.3/Manifest.toml`
[6e4b80f9] + BenchmarkTools v0.4.3
[682c06a0] + JSON v0.21.0
[efe28fd5] + OpenSpecFun_jll v0.5.3+1
[69de0a69] + Parsers v0.3.10
[62e6779b] + Quante v0.1.0
[276daf66] + SpecialFunctions v0.9.0
[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_Hwciav/Manifest.toml`
[6e4b80f9] BenchmarkTools v0.4.3
[682c06a0] JSON v0.21.0
[efe28fd5] OpenSpecFun_jll v0.5.3+1
[69de0a69] Parsers v0.3.10
[62e6779b] Quante v0.1.0
[276daf66] SpecialFunctions v0.9.0
[2a0f44e3] Base64 [`@stdlib/Base64`]
[ade2ca70] Dates [`@stdlib/Dates`]
[8ba89e20] Distributed [`@stdlib/Distributed`]
[b77e0a4c] InteractiveUtils [`@stdlib/InteractiveUtils`]
[76f85450] LibGit2 [`@stdlib/LibGit2`]
[8f399da3] Libdl [`@stdlib/Libdl`]
[37e2e46d] LinearAlgebra [`@stdlib/LinearAlgebra`]
[56ddb016] Logging [`@stdlib/Logging`]
[d6f4376e] Markdown [`@stdlib/Markdown`]
[a63ad114] Mmap [`@stdlib/Mmap`]
[44cfe95a] Pkg [`@stdlib/Pkg`]
[de0858da] Printf [`@stdlib/Printf`]
[3fa0cd96] REPL [`@stdlib/REPL`]
[9a3f8284] Random [`@stdlib/Random`]
[ea8e919c] SHA [`@stdlib/SHA`]
[9e88b42a] Serialization [`@stdlib/Serialization`]
[1a1011a3] SharedArrays [`@stdlib/SharedArrays`]
[6462fe0b] Sockets [`@stdlib/Sockets`]
[2f01184e] SparseArrays [`@stdlib/SparseArrays`]
[10745b16] Statistics [`@stdlib/Statistics`]
[8dfed614] Test [`@stdlib/Test`]
[cf7118a7] UUIDs [`@stdlib/UUIDs`]
[4ec0a83e] Unicode [`@stdlib/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
305.436866 seconds (243.03 M allocations: 28.927 GiB, 1.43% 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
283.755376 seconds (228.04 M allocations: 28.216 GiB, 1.10% 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
0.753371 seconds (194.81 k allocations: 13.761 MiB, 1.02% gc time)
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
44.590953 seconds (35.67 M allocations: 4.387 GiB, 1.25% 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
33.342750 seconds (26.19 M allocations: 3.223 GiB, 1.27% gc time)
Test Summary: | Pass Total
Quante.jl | 157 157
All tests passed! 8^)
Testing Quante tests passed