Comments (5)
I think we're working with a different set of vernacular here - what exactly do you mean by "primitive quadrature"?
For example, for the MHL quadrature, I would view the trapezoidal rule to be the "primitive quadrature" (i.e. the "base" quadrature), but it's not immediately obvious if that's what you mean.
Do you just mean Jacobian inclusion?
Can you perhaps provide a concrete example that exemplifies this issue?
from integratorxx.
Yes, that is exactly what I mean. The radial quadratures are composed of two things:
- the primitive quadrature rule, e.g. trapezoidal quadrature, Gauss-Legendre quadrature, Gauss-Chebyshev quadrature, and
- the radial transform, which is the key difference between the various rules.
Our recent study J. Chem. Phys. 157, 174114 (2022) examined some combinations of various radial transforms and primitive quadratures. The Ahlrichs M4 grid with Chebyshev quadrature afforded the best convergence.
from integratorxx.
Psi4 has a pretty nice implementation, see
https://github.com/psi4/psi4/blob/afd50aa42403e7980b5e2f1fdf5d8be0f239275a/psi4/src/psi4/libfock/cubature.cc#L2396
from integratorxx.
from integratorxx.
No, we can definitely restrict to compile time only. A std::function
interface would be awesome, though! What I have in my mind is a RadialTransform
class that defines r
and the Jacobian dr
, since these are all what you need to compute the nodes and weights.
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
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from integratorxx.