Comments (1)
I'm not a fan of keeping around precomputed grids which can take an arbitrary npts
input (e.g. GC, GL, etc). For some (e.g. Gill's MultiExp
) it can't be (practically) avoided, so I'm fine tabulating those. The reason we tabulate the angular quadratures is that they're hard to compute. Computing these quadratures is trivial, so this wouldn't be a necessary performance optimization and would increase compile times, etc.
Your point regarding precision is well taken - I would opt to simply have a path that computes the nodes/weights in multiple / arbitrary precision programatically. There are C/C++ libraries that can do this (GMP comes to mind, but its GPL...). All the functions are templated, so it should be relatively straightforward to do.
We can definitely track that if there's an immediate use case (maybe for the unit tests as you suggest?)
from integratorxx.
Related Issues (20)
- Spherical t designs by Womersley HOT 1
- Quadrature schemes by Delley
- Sinc based quadrature
- Delley partitioning HOT 1
- Refactor Quadrature Source to Better Reflect Intention
- Improve Print in Unit Tests HOT 1
- Check that points and weights have same size
- Improve Robustness of Quadrature Unit Tests HOT 1
- Add Atomic Partitioning Weight Modifications
- Franchini et al atomic partitioning
- Add Fortran/C API
- NWChem erf partitioning
- Add Documentation HOT 1
- Gauss-Maxwell quadrature
- cmake target name HOT 2
- Savin partitioning
- Becke radial quadrature HOT 1
- Hirshfeld partitioning
- Atomic densities from Slater's rules
- Minimal basis non-integer Slater-type orbital wave functions
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