Architecture and current direction
This page gives the shortest useful map of how the main ideas in GaussletBases.jl fit together.
If you are trying to use the package rather than understand its internal structure, start in the Manual instead.
Broad foundation
The broadest foundation of the package is the ordinary one-dimensional gausslet construction:
- explicit Gaussian primitive layers
- coordinate mappings
- basis functions built from visible primitive expansions
- matrix construction either directly at the basis level or on the primitive layer and contracted upward
Mature public-facing path
The most mature public-facing path in the package is still the radial line. That is why the main onboarding path emphasizes:
- radial basis construction
- explicit radial quadrature
- basis diagnostics
- radial one-body operators
- hydrogen as the first scientific validation step
Atomic line
On top of the radial substrate, the package now has:
- an explicit one-electron
(l,m)layer - a static interacting atomic IDA layer
- direct / exchange / Fock helpers
- a minimal UHF kernel
- dense and sliced export for downstream solver consumers
That is a real small atomic line, but not yet a broad atomic workflow package.
Ordinary line
The ordinary Cartesian branch is the experimental line for mapped and hybrid ordinary gausslets. Its current interpretation is:
- Coulomb-expansion first
- mild and hybrid regimes as the practical target
- numerical validation route plus experimental PGDG-style analytic backend
Primitive, contraction, and hierarchy work
The package also has an advanced structural line built around:
- visible primitive layers
- explicit contraction matrices
- basis representations
- partitions and hierarchy
- global mapped primitive layers plus local contraction
That is important for the package’s long-term research direction, even though it is not the first page a new user should start from.
Current bottom line
The shortest package-shape summary is:
- ordinary gausslets are the broad foundation
- radial gausslets are the mature current workflow
- the atomic line sits on top of the radial substrate
- the ordinary mapped/hybrid line is promising but still experimental
- primitive layers and contraction are the structural bridge to later work