theochem / theochem/grid

Lattice rules for (hyper)cubic grids

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future feature good first issue
Dominant language
Python
Stars
101
Forks
40
PR merge metrics
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Description

Among the most efficient ways to integrate of a (hyper)cube are the lattice rules. There are several choices here, but probabilty the embedded lattice rules are the easiest to implement, and they have been tabulated.

For a (simpler) lead reference, I recommend the early paper from Sloan.

It would be good to use lattice rules as an alternative for integration over a cube or (after an affine transformation) an arbitrary parallelepiped. I'm much less sure that higher-dimensions are supported, but it is easy to support arbitrary-dimensional integration on a parallelepiped (beyond $d=3000$, which is more than enough!) with a lattice rule. Interpolation is also relatively straightforward, as it is a generalization of the current structure with specially selected vectors.

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Research direction

No files or tests are named. Start by locating the existing cube and parallelepiped integration entry points and reviewing the cited lattice-rule references; done means a lattice-rule alternative is supported for those domains, with the supported dimensional range and interpolation scope made explicit.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
data
Issue type
Feature
Difficulty
5/5
Estimated time
Over a week
Activity status
Quiet
Clarity
Needs clarification
Newbie friendliness
30/100

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