feat: StochasticWfn trial wavefunction - #128

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beevus77 wants to merge 160 commits into

SFQMC:stochastic-wfnfrom

beevus77:stochastic-wfn

Commits on Jun 23, 2026

docs: add stochastic wavefunction development guide (develop reference)

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James Larsen
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1b10a3f
c++/HamiltonianOperations: add full-G energy and vbias path

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James Larsen
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7ad2356
c++/Wavefunctions: add StochasticWfn and NOMSD friend seams

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James Larsen
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e7b5d87
c++/Wavefunctions: wire StochasticWfn into variant and factory

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James Larsen
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402ad9a
c++/AFQMC: connect stochastic inner walkers to driver and propagator

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James Larsen
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ee4517a
build: propagate Boost::headers includes for safire_lib

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James Larsen
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68dc7fd
docs: document overhaul port status for stochastic wavefunction

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James Larsen
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3497908
c++/HamOps: fold full-G vbias into layout dispatch on Real3IndexFactorization

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James Larsen
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fbc803d
c++/StochasticWfn: delegate-limit fast paths and skip dormant inner propagator

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James Larsen
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7ff4f70
test/docs: add stochastic_wfn_matches_nomsd keystone (SIGSEGV blocker)

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James Larsen
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5d80516
test: add stochastic_build_smoke for SIGSEGV triangulation

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James Larsen
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f785083
fix(c++/StochasticWfn): store log overlap in OVLP after inner reduction

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James Larsen
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f865a3c
fix(c++/HamOps): correct full_g::energy_closed one-body and EXX/EJ

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James Larsen
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3a1fbd4
test: port static stochastic_wfn parity suite (Phases 2a/2b/3a)

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James Larsen
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fe471f8
test: port dynamic stochastic_wfn suite (Phase 3b full-G)

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James Larsen
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3366771
docs: update StochasticDevelopment.md for overhaul test port

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James Larsen
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6adcbf9
docs: update StochasticDevelopment.md branch layout for main restructure

James Larsen
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cursoragent
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b34c2ca
c++/HamiltonianFactory: add has_input for idempotent block lookup

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James Larsen
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b71a2e2
c++/WavefunctionFactory: add HamFac-aware constructor and inner_hamiltonian key

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James Larsen
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d714c18
c++/WavefunctionFactory: resolve inner_hamiltonian and route inner HamOps

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James Larsen
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1ce4463
test: add stochastic_inner_hamiltonian_same_as_true anchor (Phase 3b-var)

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James Larsen
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0b89657
c++/AFQMCFactory: pass HamiltonianFactory to WavefunctionFactory

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James Larsen
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f8069a4
docs: document Phase 3b-var factory plumbing and test status

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James Larsen
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2adba82
docs: record Ne cc-pVDZ Stages A-C driver experiments for Phase 3b-var

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James Larsen
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786816f
c++/Propagator: add Propagate_conditioned for walker-conditioned inner sampling

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James Larsen
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c6bab85
c++/StochasticWfn: implement walker-conditioned inner sampling (Phase 3c-i)

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James Larsen
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96cf225
test: add stochastic_conditioned_propagator_step smoke (Phase 3c-i)

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James Larsen
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14a3067
docs: document Phase 3c-i and refresh stochastic_wfn suite status

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James Larsen
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8c87da7
c++/Wavefunction: pass walker set to begin_inner_step

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James Larsen
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04923de
c++/StochasticWfn: implement propagate-then-resample leapfrog (Phase 3c-ii)

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James Larsen
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93e7f9b
test: add stochastic_leapfrog_propagator_step smoke (Phase 3c-ii)

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James Larsen
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4ae9955
docs: document Phase 3c-ii and sync stochastic guide status

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James Larsen
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4a5fe35
docs: record Ne cc-pVDZ Stages D/E and 3c comparison results

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3cd82b5
c++/StochasticWfn: use generalized w_p in leapfrog Energy/DM reduction

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f63a0f8
docs: sync StochasticDevelopment.md with Phase 3c completion status

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cbe4e9e
c++/StochasticWfn: implement Phase 5 observable MixedDensityMatrix and accumulate_estimators

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b176eda
test: add Phase 5 observable delegate-limit parity cases

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332f598
docs: mark Phase 5 complete in StochasticDevelopment.md

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7b7a2cf
Merge pull request #11 from beevus77/stochastic-wfn-phase5
beevus77
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ad304c9

Commits on Jun 24, 2026

c++/StochasticWfn: implement Phase 6 stochastic G_MF and vMF

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c735a7f
test: add Phase 6 mean-field parity and production-order cases

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96b212d
docs: mark Phase 6 complete in StochasticDevelopment.md

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0140ed1
Merge pull request #12 from beevus77/stochastic-wfn-phase6
beevus77
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c83a79b
c++/StochasticWfn: document Phase 7 outer-NOMSD BP reference delegate

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0d9191b
test: add Phase 7 back-propagation parity and production-order cases

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fb02997
docs: mark Phase 7 complete in StochasticDevelopment.md

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e8b1bc1
test: add Phase 7 BP integration smokes and document them

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ec2e320
fix: correct stochastic Energy at multi-rank and document -np 2 status

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9440934
fix: replicate full_g::energy_closed on all ranks at -np > 1

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3d6443d
chore: drop unused FairDivide include from full_g_estimators

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81aae71
fix: make StochasticWfn::Log_Overlap per-rank-local at -np > 1

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2b3113d
feat: Phase 7 Option B inner-ensemble back-prop references

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9cd008e
test: add Phase 7 Option B inner_refs back-propagation case

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965d454
docs: Phase 7 Option B design note and dual-regime Tier 6 overview

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4988c9d

Commits on Jun 25, 2026

test: add dynamic conditioned+leapfrog BP integration smoke

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3cd0c0e
docs: close dynamic BP stability footnote and update suite counts

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9c98270
docs: ground Phase 7 BP references in Motta-Zhang and correct Option B plan

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261dfe9
build: resolve git dir for gitversion in linked worktrees

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c5ed1b5
feat: first-class stochasticwfn factory and HDF5 type detection (Phase 8)

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cab82b9
merge: sync stochastic-wfn-phase8 with upstream/overhaul

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9804eae
feat(propagator): add Propagate_free bare field-sampling step

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1bb4359
feat(stochastic): dedicated free-projection BP reference ensemble

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cf049b2
test/docs: verify dedicated BP draw and mark Phase 7 Option B implemented

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05ce884
merge: bring Phase 7 dedicated BP draw into stochastic-wfn-phase8

James Larsen
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claude
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ba9e4ec
fix/docs: WavefunctionFactory default ctor in Propagate_free smoke; update suite counts

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44cc2d5
Merge pull request #13 from beevus77/stochastic-wfn-phase8
beevus77
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9b9b6b5

Commits on Jun 26, 2026

docs: add StochasticSummary concise status snapshot
beevus77
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3b874d5
docs: plan Phase 9 inner-slot permutation after outer pop control
beevus77
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796ecfa
chore(stochastic): remove dev docs from production tree

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83588bc
refactor(tests): split stochastic suite across factory test files

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James Larsen
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732fd33

Commits on Jun 29, 2026

Commits on Jul 1, 2026

Commits on Jul 2, 2026

feat(stochastic): wire inner_persistence input keys through factory

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9cb4624
feat(stochastic): persistent conditioned Metropolis inner pool

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c6cad00
test(stochastic): add persistent inner pool smoke case

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8ccd2ea

Commits on Jul 6, 2026

test(stochastic): pin persistent inner pool under pop-control permute

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7388393
Merge upstream/overhaul into stochastic-wfn-phase10

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61ffbe2

Commits on Jul 7, 2026

feat(stochastic_wfn): Phase 10c inner_log_aggregate stable P-sum

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a0754b6
fix(stochastic_wfn): delegate FT log-scale APIs to outer nomsd_

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82adc6d
fix(stochastic_wfn): bootstrap conditioned resample at nwalk == 1

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cf9431c

Commits on Jul 8, 2026

chore(stochastic): replace internal phase labels in comments

beevus77
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cursoragent
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d5cc0ac
Merge pull request #16 from beevus77/stochastic-wfn-phase10
beevus77
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9b9f874
Merge upstream/overhaul into main

beevus77
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cursoragent
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482262b
chore(gitignore): ignore local cmake and cursor artifacts

beevus77
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cursoragent
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e36d66e
fix(afqmc): unblock stochastic compatibility build on overhaul
beevus77
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3afe692
refactor(tests): align estimator_handler stochastic API with upstream
beevus77
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4145806
refactor(tests): align propagator_factory stochastic tests with upstream
beevus77
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e06daf1
refactor(tests): align wfn and driver factory stochastic lambdas
beevus77
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f68e1c1
refactor(tests): deduplicate stochastic_wfn setup with shared fixtures
beevus77
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e0cfb7d

Commits on Jul 10, 2026

Merge pull request #19 from beevus77/refactor-tests
beevus77
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70e2c76

Commits on Jul 16, 2026

feat(walkers): add TRIAL_FIELDS block for tethered chain state

beevus77
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claude
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040f35e
feat(propagator): add Propagate_given_fields for deterministic B_T(X)

beevus77
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claude
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de98d62
feat(stochastic_wfn): persistent field-space MH chains in TrialFields

beevus77
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claude
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79e0800
test(stochastic): pin field-chain persistence and cond_mag permute

beevus77
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claude
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09755c6

Commits on Jul 17, 2026

Commits on Jul 20, 2026

feat(stochastic_wfn): port persistent field chains to DEVICE_MEMORY

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74df821
test(stochastic): enable persistent chain GPU coverage

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74e8100
Merge upstream/overhaul into feat/stochastic-wfn-gpu

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fd151b0
refactor(afqmc): remove AFQMCInfo shim and legacy WalkerSet APIs

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James Larsen
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b3cb3b6
refactor(stochastic_wfn): align with overhaul Wavefunction and WalkerSet APIs

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James Larsen
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1ec1ced
test(afqmc): port stochastic suite to overhaul factory/walker APIs

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James Larsen
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1e48331
fix(afqmc): restore HamFac wiring and system for stochastic inner stack

beevus77
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claude
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be06838
Merge pull request #22 from beevus77/feat/stochastic-wfn-gpu
beevus77
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f33aa9f

Commits on Jul 27, 2026

Commits on Jul 28, 2026

Merge upstream/overhaul into feat/stochastic-trial-measurement-fixes
James Larsen
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88d0f00
fix(afqmc): reject spin-dependent H1 in COLLINEAR full-G energy

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f684e16
test(stochastic): run COLLINEAR through dynamic inner tests

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a282584
test(stochastic): full-G parity guards and dynamic DM check

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c14e96b
test(stochastic): nm replica averaging and restore invisibility

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96e6e8a

Commits on Jul 30, 2026

fix(stochastic): align inner RNG with post-curand ownership API

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e9bf52a

Commits on Aug 5, 2026

Merge pull request #24 from beevus77/feat/stochastic-trial-measurement-fixes
beevus77
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6f4737a
refactor(stochastic): collapse inner_* knobs into InnerMode / inner_mode

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04d04e9
test(stochastic): add DYNAMIC_INNER fixture filter

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ae19128
test(stochastic): migrate suite to inner_mode

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b9168a9

Commits on Aug 6, 2026

fix(hamops): dispatch ModelHamOps::vbias on G layout and expose has_fullG_vbias

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612e015
fix(stochastic): gate dynamic vMF/vbias on has_fullG_vbias

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5bb2a6d
refactor(stochastic): drop condition_on_new/restore; measure always advances the pool

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73bedd3
refactor(stochastic): collapse equil/stride into inner_sweeps

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732c8be
Merge remote-tracking branch 'upstream/overhaul' into stochastic-refactors
James Larsen
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9d178bb
refactor(stochastic): align inner_* vocabulary with hafqmc

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0952531
feat(stochastic): restore hafqmc-matching inner_burn_in

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db12450
feat(afqmc): require inner_timestep on variational Hamiltonian HDF5

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2983716
refactor(stochastic): drop dead chain snapshot/restore and SAFIRE_DUMP helpers

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cf7779a
refactor(stochastic): collapse conditioning synonyms into is_conditioned()

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9802e20
refactor(wavefunction): factor stochastic variant dispatch into helpers

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496fc47
fix(wavefunction_factory): apply stamped inner_timestep to the live ptree

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c478079
docs(stochastic): trim StochasticWfn design essays out of the headers

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1ec5b1b

Commits on Aug 7, 2026

docs(stochastic): add CONTRIBUTING-style Doxygen for the stochastic trial surface

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fd1a5a4
test(stochastic): share helpers and align Catch names with overhaul

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1f5c82f
Merge upstream/overhaul (PR #125 json-params) into stochastic-refactors

James Larsen
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cursoragent
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598ce54
test(stochastic): resolve param defaults and drop walker iterators

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533de9b
docs: document StochasticWfn and peel local gitignore hygiene

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af12784
Merge pull request #25 from beevus77/stochastic-refactors
beevus77
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01f90af
Merge upstream/overhaul into stochastic-wfn for upstream PR sync

James Larsen
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cursoragent
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e20ca36
fix(hamops): move energy_fullG to .cpp and require C_layout

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James Larsen
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3fbe4e9
refactor(wavefunction): move stochastic facade methods into Wavefunction.cpp

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James Larsen
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067d2eb
fix(stochastic): align inner paths with overhaul APIs

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James Larsen
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6444d53
test(stochastic): update suite for overhaul facade signatures

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James Larsen
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e43cd66

Commits on Aug 10, 2026

Commits on Aug 11, 2026

Revert "fix(afqmctools): raise Cholesky cmax default and error on vector cap"
beevus77
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d1839ba

Commits on Aug 12, 2026