90a490b9e7
Some checks failed
no-vanity-metrics / Scan committed Markdown for vanity metrics (pull_request) Successful in 3s
no-vanity-metrics / WAI public text names no comparison (pull_request) Successful in 3s
no-vanity-metrics / WAI public text names no company or product (pull_request) Successful in 3s
standards workspaces build + test / eoc-rs (pull_request) Successful in 1m55s
standards workspaces build + test / jcp-rs (pull_request) Successful in 1m30s
standards workspaces build + test / proof-rs (pull_request) Successful in 1m12s
standards workspaces build + test / sandbox-rs (pull_request) Successful in 2m10s
standards workspaces build + test / jouleclaw-rs (pull_request) Successful in 9m3s
standards workspaces build + test / smart-byte-rs (pull_request) Successful in 3m40s
standards workspaces build + test / aac-rs (pull_request) Successful in 6m3s
WAI conformance / cargo-class corpora · linux (pull_request) Successful in 4m30s
WAI conformance / v2 vocabulary · manifests validate as stated (pull_request) Successful in 12s
WAI conformance / independent verifiers · claims, JWP, key discovery and integer payloads (Python) (pull_request) Successful in 2m12s
WAI conformance / cross-arch byte-equality · linux (pull_request) Successful in 23s
WAI conformance / C2PA manifest emission · signed, read back, validated (pull_request) Successful in 45s
WAI energy receipts / energy receipts · linux (pull_request) Successful in 1m35s
standards workspaces build + test / joule-code-rs (pull_request) Successful in 6m41s
WAI JPEG-AI whole decode (pinned inputs, required) / fetch pinned JPEG-AI inputs → whole decode + pixel hash, required (pull_request) Successful in 1m30s
WAI neural sink gates / model-free refusals of the neural sink (pull_request) Successful in 1m1s
standards workspaces build + test / joulecontract-rs (pull_request) Successful in 1m32s
standards workspaces build + test / map-rs (pull_request) Successful in 2m0s
WAI mbt2018_mean integer decode (regenerated vectors) / regenerate mbt2018_mean integer vectors → Rust decode, required (pull_request) Successful in 3m57s
wai-web wasm32 / wai-web wasm32 build · corpus, menu and writers (pull_request) Successful in 1m51s
standards workspaces build + test / mesh-rs (pull_request) Failing after 14m1s
standards workspaces build + test / openpay (pull_request) Successful in 15m42s
WAI conformance / cargo-class corpora · linux-arm64 (pull_request) Failing after 10m13s
WAI conformance / cross-arch byte-equality · linux-arm64 (pull_request) Successful in 2m30s
WAI energy receipts / energy receipts · linux-arm64 (pull_request) Failing after 19m32s
standards workspaces build + test / arl-rs (pull_request) Successful in 3m48s
standards workspaces build + test / joule-ui-rs (pull_request) Successful in 3m53s
standards workspaces build + test / jouledesk-rs (pull_request) Successful in 3m59s
standards workspaces build + test / joulehook-rs (pull_request) Successful in 3m48s
standards workspaces build + test / sense-rs (pull_request) Successful in 3m49s
standards workspaces build + test / macOS energy backends (pull_request) Successful in 5m47s
WAI conformance / cargo-class corpora · macos (pull_request) Successful in 7m45s
WAI conformance / cross-arch byte-equality · macos (pull_request) Successful in 34s
WAI energy receipts / energy receipts · macos (pull_request) Successful in 3m4s
quantum_chem: a molecule's ground state by DMRG from its FCIDUMP integrals. - The second-quantised Hamiltonian lives on spin-orbital sites (alpha and beta side by side) via Jordan-Wigner, and compiles exactly into an MPO through OpSum. A sector penalty costs no bond, because its terms merge with the Coulomb ones. - DMRG starts from Hartree-Fock with complete bases and keeps them complete (cutoff 0). With a positive cutoff it stalled at Hartree-Fock (Brillouin) or at the state's own rank. - Full CI by direct CI over alpha/beta strings is the referee; it matches an independent program to 1e-9. - Results: LiH and H2O reach full CI to 1e-13 in one sweep. N2 (20 spin orbitals) at bond 64 comes within 3.6e-4. quantum_nqs: neural quantum states. - Spin models on any graph, with exact diagonalisation and an OpSum form for DMRG. - A real RBM with Marshall's sign; variational Monte Carlo by Metropolis chains or exact enumeration. - Stochastic reconfiguration, solved in parameter or sample space, which give the same step. - Results: 4x4 Heisenberg comes within 4.6e-4 of exact diagonalisation, and the critical 4x4 Ising model within its error bar. On 6x6 it meets DMRG at 3.6e-3, still descending. DMRG's Lanczos now stops on the Ritz residual estimate, which re-pinned DMRG. New pins chemistry_by_dmrg and neural_quantum_states pass natively and under wasm32-wasip2. The CLI gains chem and nqs, byte-identical under WASI. Co-Authored-By: Claude Opus 5.5 <[email protected]>
255 lines
10 KiB
Text
255 lines
10 KiB
Text
&FCI NORB= 6,NELEC= 6,MS2=0,
|
|
ORBSYM=1,1,1,1,1,1,
|
|
ISYM=1,
|
|
&END
|
|
0.4295489168856813 1 1 1 1
|
|
0.3468506155380016 1 1 2 2
|
|
-0.07974263467018042 1 1 3 1
|
|
0.3643124474081217 1 1 3 3
|
|
-0.07982511288203843 1 1 4 2
|
|
0.3707417649103147 1 1 4 4
|
|
0.004536611863310048 1 1 5 1
|
|
0.08294888117938162 1 1 5 3
|
|
0.3658559707829486 1 1 5 5
|
|
0.006079883228768165 1 1 6 2
|
|
0.08273202586394117 1 1 6 4
|
|
0.458681932122968 1 1 6 6
|
|
0.1332007723024807 2 1 2 1
|
|
0.1012040659075259 2 1 3 2
|
|
-0.05122561264726874 2 1 4 1
|
|
0.08383365112831728 2 1 4 3
|
|
0.04396669132011263 2 1 5 2
|
|
-0.1047396278519592 2 1 5 4
|
|
-0.001758103405853429 2 1 6 1
|
|
0.05106706248722689 2 1 6 3
|
|
0.1364871557940125 2 1 6 5
|
|
-1.440438479008169e-15 2 1 6 6
|
|
0.3468506155380017 2 2 1 1
|
|
0.3778345942116631 2 2 2 2
|
|
0.02807821092099262 2 2 3 1
|
|
0.3466585252364577 2 2 3 3
|
|
-0.01293997684894165 2 2 4 2
|
|
0.3512668956623429 2 2 4 4
|
|
0.03643623471367177 2 2 5 1
|
|
0.01472231571247107 2 2 5 3
|
|
-1.196959198423997e-15 2 2 5 4
|
|
0.3857483602782906 2 2 5 5
|
|
0.036875400248939 2 2 6 2
|
|
-0.02071351880399119 2 2 6 4
|
|
0.3719934864810962 2 2 6 6
|
|
-0.07974263467018042 3 1 1 1
|
|
0.02807821092099261 3 1 2 2
|
|
0.1027044849749038 3 1 3 1
|
|
-0.02107654467081059 3 1 3 3
|
|
0.06059029244659133 3 1 4 2
|
|
-0.02177854546188477 3 1 4 4
|
|
0.03338982673125539 3 1 5 1
|
|
-0.06310854812487629 3 1 5 3
|
|
0.0167720419941487 3 1 5 5
|
|
0.03153281477382371 3 1 6 2
|
|
-0.09893780526013846 3 1 6 4
|
|
-0.08570577708516933 3 1 6 6
|
|
0.101204065907526 3 2 2 1
|
|
0.1265054827462463 3 2 3 2
|
|
0.01519358972525283 3 2 4 1
|
|
0.08468268676133547 3 2 4 3
|
|
0.001855911283668451 3 2 5 2
|
|
-0.1200881982509644 3 2 5 4
|
|
0.02460147054842003 3 2 6 1
|
|
-0.008085382690766998 3 2 6 3
|
|
0.1067353007850898 3 2 6 5
|
|
0.3643124474081217 3 3 1 1
|
|
0.3466585252364577 3 3 2 2
|
|
-0.02107654467081057 3 3 3 1
|
|
0.3703455344211578 3 3 3 3
|
|
-0.002505967824627193 3 3 4 2
|
|
0.3646857402777312 3 3 4 4
|
|
-0.01618227027332034 3 3 5 1
|
|
0.01380931478346078 3 3 5 3
|
|
0.3620114612301668 3 3 5 5
|
|
-0.008577808331913114 3 3 6 2
|
|
0.02373758610096638 3 3 6 4
|
|
0.3929579432040012 3 3 6 6
|
|
-0.05122561264726874 4 1 2 1
|
|
0.01519358972525282 4 1 3 2
|
|
0.07932363600022328 4 1 4 1
|
|
-0.009562021775725035 4 1 4 3
|
|
-0.05212217080098179 4 1 5 2
|
|
-0.004601388004221819 4 1 5 4
|
|
0.02960125909361224 4 1 6 1
|
|
-0.07313258390431737 4 1 6 3
|
|
-0.05166886696266604 4 1 6 5
|
|
-0.07982511288203847 4 2 1 1
|
|
-0.01293997684894165 4 2 2 2
|
|
0.06059029244659132 4 2 3 1
|
|
-0.002505967824627203 4 2 3 3
|
|
0.0866200805109425 4 2 4 2
|
|
-0.01457653604125899 4 2 4 4
|
|
-0.02764284132912115 4 2 5 1
|
|
-0.08002059568981182 4 2 5 3
|
|
-0.01915173077818465 4 2 5 5
|
|
-0.02253604377940627 4 2 6 2
|
|
-0.06259483081312084 4 2 6 4
|
|
-0.08733550413212422 4 2 6 6
|
|
0.08383365112831728 4 3 2 1
|
|
0.08468268676133546 4 3 3 2
|
|
-0.009562021775725028 4 3 4 1
|
|
0.1081289494308392 4 3 4 3
|
|
-0.03346747921824173 4 3 5 2
|
|
-0.0858941741526251 4 3 5 4
|
|
-0.03999894894037705 4 3 6 1
|
|
0.01090459091616766 4 3 6 3
|
|
0.08942410439787174 4 3 6 5
|
|
0.3707417649103147 4 4 1 1
|
|
0.3512668956623428 4 4 2 2
|
|
-0.02177854546188478 4 4 3 1
|
|
0.3646857402777312 4 4 3 3
|
|
-0.01457653604125898 4 4 4 2
|
|
0.3789890914489369 4 4 4 4
|
|
-0.006474192094668946 4 4 5 1
|
|
0.01068861382162299 4 4 5 3
|
|
0.3703942517777273 4 4 5 5
|
|
-0.01057032172682465 4 4 6 2
|
|
0.02555283264156673 4 4 6 4
|
|
0.403341686139579 4 4 6 6
|
|
0.004536611863310058 5 1 1 1
|
|
0.03643623471367177 5 1 2 2
|
|
0.03338982673125539 5 1 3 1
|
|
-0.0161822702733203 5 1 3 3
|
|
-0.02764284132912114 5 1 4 2
|
|
-0.006474192094668924 5 1 4 4
|
|
0.05549981522359869 5 1 5 1
|
|
0.01992225081782516 5 1 5 3
|
|
0.03431870994071447 5 1 5 5
|
|
0.05008558336516987 5 1 6 2
|
|
-0.03075145906197635 5 1 6 4
|
|
0.005202992851507899 5 1 6 6
|
|
0.04396669132011262 5 2 2 1
|
|
0.001855911283668446 5 2 3 2
|
|
-0.05212217080098179 5 2 4 1
|
|
-0.0334674792182417 5 2 4 3
|
|
0.08556407022984075 5 2 5 2
|
|
-0.005747342818933686 5 2 5 4
|
|
0.03390839675434936 5 2 6 1
|
|
0.05157543156832715 5 2 6 3
|
|
0.04570023568213209 5 2 6 5
|
|
0.08294888117938162 5 3 1 1
|
|
0.01472231571247106 5 3 2 2
|
|
-0.06310854812487629 5 3 3 1
|
|
0.01380931478346081 5 3 3 3
|
|
-0.08002059568981182 5 3 4 2
|
|
0.01068861382162304 5 3 4 4
|
|
0.01992225081782516 5 3 5 1
|
|
0.08623149487954507 5 3 5 3
|
|
0.02093226922172396 5 3 5 5
|
|
0.02449285467948081 5 3 6 2
|
|
0.0649591803143143 5 3 6 4
|
|
0.09329288198911408 5 3 6 6
|
|
-0.1047396278519591 5 4 2 1
|
|
-1.181682112187318e-15 5 4 2 2
|
|
-0.1200881982509644 5 4 3 2
|
|
-0.00460138800422183 5 4 4 1
|
|
-0.08589417415262512 5 4 4 3
|
|
-0.005747342818933691 5 4 5 2
|
|
0.128982445796214 5 4 5 4
|
|
-0.02190984245838463 5 4 6 1
|
|
0.008331619084783103 5 4 6 3
|
|
-0.1130168678254847 5 4 6 5
|
|
1.140979621303909e-15 5 4 6 6
|
|
0.3658559707829486 5 5 1 1
|
|
0.3857483602782906 5 5 2 2
|
|
0.0167720419941487 5 5 3 1
|
|
0.3620114612301669 5 5 3 3
|
|
-0.01915173077818466 5 5 4 2
|
|
0.3703942517777273 5 5 4 4
|
|
0.03431870994071444 5 5 5 1
|
|
0.02093226922172394 5 5 5 3
|
|
0.4126507510401768 5 5 5 5
|
|
0.03649148858437951 5 5 6 2
|
|
-0.01961392259484946 5 5 6 4
|
|
0.4024127949974573 5 5 6 6
|
|
-0.001758103405853435 6 1 2 1
|
|
0.02460147054842003 6 1 3 2
|
|
0.02960125909361223 6 1 4 1
|
|
-0.03999894894037701 6 1 4 3
|
|
0.03390839675434937 6 1 5 2
|
|
-0.02190984245838461 6 1 5 4
|
|
0.06912553239638672 6 1 6 1
|
|
-0.02802006549712804 6 1 6 3
|
|
-0.002076148506383364 6 1 6 5
|
|
0.006079883228768178 6 2 1 1
|
|
0.036875400248939 6 2 2 2
|
|
0.03153281477382371 6 2 3 1
|
|
-0.00857780833191309 6 2 3 3
|
|
-0.02253604377940627 6 2 4 2
|
|
-0.01057032172682461 6 2 4 4
|
|
0.05008558336516987 6 2 5 1
|
|
0.02449285467948082 6 2 5 3
|
|
0.03649148858437955 6 2 5 5
|
|
0.05243596890352582 6 2 6 2
|
|
-0.03137873874068051 6 2 6 4
|
|
0.007486653259193091 6 2 6 6
|
|
0.0510670624872269 6 3 2 1
|
|
-0.008085382690766977 6 3 3 2
|
|
-0.0731325839043174 6 3 4 1
|
|
0.01090459091616769 6 3 4 3
|
|
0.05157543156832717 6 3 5 2
|
|
0.008331619084783087 6 3 5 4
|
|
-0.02802006549712806 6 3 6 1
|
|
0.07772450921252712 6 3 6 3
|
|
0.05618663454551731 6 3 6 5
|
|
-1.245591052033635e-15 6 3 6 6
|
|
0.08273202586394117 6 4 1 1
|
|
-0.02071351880399119 6 4 2 2
|
|
-0.09893780526013846 6 4 3 1
|
|
0.02373758610096634 6 4 3 3
|
|
-0.06259483081312084 6 4 4 2
|
|
0.02555283264156676 6 4 4 4
|
|
-0.03075145906197634 6 4 5 1
|
|
0.06495918031431429 6 4 5 3
|
|
-0.01961392259484944 6 4 5 5
|
|
-0.03137873874068051 6 4 6 2
|
|
0.1080434259706099 6 4 6 4
|
|
0.09526081277536884 6 4 6 6
|
|
0.1364871557940125 6 5 2 1
|
|
0.1067353007850899 6 5 3 2
|
|
-0.05166886696266609 6 5 4 1
|
|
0.0894241043978718 6 5 4 3
|
|
0.04570023568213216 6 5 5 2
|
|
-0.1130168678254847 6 5 5 4
|
|
-0.002076148506383372 6 5 6 1
|
|
0.05618663454551732 6 5 6 3
|
|
0.1546561696289368 6 5 6 5
|
|
-1.308958149825214e-15 6 5 6 6
|
|
0.458681932122968 6 6 1 1
|
|
-1.39341663207837e-15 6 6 2 1
|
|
0.3719934864810962 6 6 2 2
|
|
-0.08570577708516929 6 6 3 1
|
|
0.3929579432040012 6 6 3 3
|
|
-0.08733550413212425 6 6 4 2
|
|
0.4033416861395791 6 6 4 4
|
|
0.005202992851507952 6 6 5 1
|
|
0.09329288198911405 6 6 5 3
|
|
1.068589661201713e-15 6 6 5 4
|
|
0.4024127949974575 6 6 5 5
|
|
0.007486653259193086 6 6 6 2
|
|
-1.200428645375951e-15 6 6 6 3
|
|
0.09526081277536878 6 6 6 4
|
|
-1.342299074187513e-15 6 6 6 5
|
|
0.5177055407346068 6 6 6 6
|
|
-2.281751933013601 1 1 0 0
|
|
-2.040945268831873 2 2 0 0
|
|
0.1458668260785023 3 1 0 0
|
|
-1.88908673174047 3 3 0 0
|
|
0.2110592057665517 4 2 0 0
|
|
-1.998401444325282e-15 4 3 0 0
|
|
-1.675701879970149 4 4 0 0
|
|
-0.06418639468496004 5 1 0 0
|
|
-0.1739059788109305 5 3 0 0
|
|
-1.38367990976047 5 5 0 0
|
|
-0.0417230422669391 6 2 0 0
|
|
1.644517855226013e-15 6 3 0 0
|
|
-0.1535423833278287 6 4 0 0
|
|
1.006251619321429e-15 6 5 0 0
|
|
-1.209826611879526 6 6 0 0
|
|
4.603841735004002 0 0 0 0
|