GitHub

Example guide

This page is the running guide for the examples.

For the underlying API entry points used by these examples, also see:

From the repository root, each example runs as:

julia --project=. examples/NAME.jl

From a fresh checkout, instantiate once first:

julia --project=. -e 'using Pkg; Pkg.instantiate()'

Core starting sequence

If you are new, start here:

  1. 01_first_gausslet.jl
  2. 02_radial_basis.jl
  3. 03_radial_operators.jl
  4. 04_hydrogen_ground_state.jl

Those four examples are still the clearest public entry path.

For the radial and atomic examples below, first runs can still be compile-heavy. Some of the heavier examples use cheaper quadrature settings where that is enough to keep the workflow clear. Reruns are much faster.

Radial and atomic sequence

After the core starting sequence, the atomic line is:

  1. 15_atomic_hydrogen_ylm.jl
  2. 16_atomic_ida_ingredients.jl
  3. 19_atomic_ida_direct.jl
  4. 20_atomic_ida_exchange.jl
  5. 21_atomic_ida_fock.jl
  6. 22_atomic_ida_uhf.jl

The key conceptual jump happens between:

  • 04_hydrogen_ground_state.jl, which is still a single fixed-l radial block
  • and 15_atomic_hydrogen_ylm.jl, which introduces the explicit (l,m) channel list and the full one-electron atomic block structure

The tiny exact-interacting checks are:

  1. 17_atomic_ida_two_electron.jl
  2. 18_atomic_ida_two_electron_lanczos.jl

The current export examples are:

  1. 31_atomic_fullida_dense_export.jl
  2. 32_atomic_sliced_export.jl

These are now explicit export demonstrations, not just raw smoke tests: they check a few structural invariants after writing the file. They are still heavier than the earlier atomic examples and are best treated as advanced workflow examples. They also use a deliberately simpler radial setup than the default two-xgaussian atomic front door so the export layer itself stays the focus.

Ordinary Cartesian sequence

For the ordinary Cartesian line, use this sequence:

  1. 23_cartesian_hydrogen_coulomb_expansion.jl
  2. 24_mapped_cartesian_hydrogen.jl
  3. 25_mapped_cartesian_hydrogen_backends.jl
  4. 33_ordinary_cartesian_1s2_vee.jl
  5. 29_hybrid_mapped_cartesian_hydrogen.jl
  6. 34_hybrid_cartesian_1s2_vee.jl
  7. 35_hybrid_cartesian_residual_vee.jl
  8. 36_hybrid_cartesian_legacy_he_s_vee.jl
  9. 37_hybrid_cartesian_mwg_vee.jl
  10. 38_qiu_white_reference_vee.jl
  11. 30_ordinary_sho_spectra.jl

38_qiu_white_reference_vee.jl is a slow reference example. Its nearest/GGT path is part of the public ordinary workflow; the MWG branch is still experimental and is skipped unless you opt in with GAUSSLETBASES_RUN_EXPERIMENTAL_MWG=1.

The more diagnostic ordinary examples are:

  1. 26_ordinary_cartesian_ida.jl
  2. 27_ordinary_cartesian_ida_localized_backends.jl
  3. 28_ordinary_one_body_fidelity.jl

Primitive and hierarchy sequence

If your focus is the primitive/contraction architecture, continue with:

  1. 05_primitive_sets.jl
  2. 06_basis_contraction.jl
  3. 07_position_contraction.jl
  4. 08_basis_representation.jl
  5. 14_radial_primitive_operators.jl
  6. 09_basis_partition.jl
  7. 10_hierarchical_partition.jl
  8. 13_global_leaf_contraction.jl

The prototype side branch remains:

  1. 11_leaf_pgdg.jl
  2. 12_leaf_pgdg_augmentation.jl

Read these pages alongside the examples

Use these pages to keep the examples in context: