Algorithms

This section records basis-construction and operator-construction algorithms in an implementation-facing form.

The intended reading order inside each page is:

1. pseudocode
2. short code pointers with file names
3. short references
4. supporting detail in descending order of human importance

For new basis-construction routes, the algorithm page should be written before or alongside implementation so that the construction order is explicit before the code grows around it.

Code-comment convention

When an algorithm step is implemented in code, the corresponding code block should carry a short searchable comment of the form:

# Alg QW-RG step 4: Define residual Gaussians by orthogonalizing 3D GTOs
# to the full 3D gausslet space.
# See docs/src/algorithms/qiu_white_residual_gaussian_route.md.

The comment should:

• use the same step number as the algorithm page
• stay close to the pseudocode wording
• include the docs path exactly
• be short enough to remain readable inside the source

Current pages

• Qiu-White residual-Gaussian route
• 1D distorted-gausslet PGDG refinement hierarchy
• Cartesian nested face construction
• Cartesian nested atomic nonrecursive route
• Cartesian nested diatomic box policy
• Cartesian nested diatomic coordinate distortion
• Radial interval-sampled build and extents