Add OrbitalEvaluator and Gaussian cube writer utility - #200

Merged

wavefunction91 merged 32 commits into

wavefunction91:masterfrom

ConradJohnston:feature/cojoh/orbital-evaluator-and-cube

Aug 10, 2026

Commits on Apr 29, 2026

Add OrbitalEvaluator and Gaussian cube writer utility
ConradJohnston
committed
3f45692
OrbitalEvaluator: add per-batch shell screening
ConradJohnston
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7ff6c62
OrbitalEvaluator/CubeGrid: add grid-native eval overloads
ConradJohnston
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32e6a0e
OrbitalEvaluator: pipelined collocation+GEMM via OMP tasks
ConradJohnston
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9d417ca
OrbitalEvaluator: hoist xmat_scr to per-evaluator scratch pool
ConradJohnston
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5dc6806
Add write_cube_hdf5 for HDF5 cube field output
ConradJohnston
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40afaaf
Fix portability issues and add CubeGrid overload tests
ConradJohnston
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10f59a8

Commits on May 4, 2026

Tests: guard cube-file I/O cases against MPI rank collisions
ConradJohnston
committed
2a1f46e

Commits on Jul 31, 2026

Address PR review: fix eval_density scratch race, dedupe batch kernel
ConradJohnston
committed
e2dac06

Commits on Aug 3, 2026

Commits on Aug 4, 2026

Commits on Aug 6, 2026

Commits on Aug 7, 2026

tests: stop comparing a NaN's sign against the platform snprintf
ConradJohnston
committed
201b571