Comments (4)
Great, if you have the closed-form for these quadratures, it should be an easy add.
This also brings up a point I've been meaning to address - we should have stock generators for SG-X spherical quadratures. I'll open an issue to track.
from integratorxx.
This also brings up a point I've been meaning to address - we should have stock generators for SG-X spherical quadratures. I'll open an issue to track.
Yeah, although I think those grids also go hand-in-hand with specific radial quadratures and atomic partitionings. The latter can probably be changed, the former shouldn't. But the whole idea about a standard quadrature library is that these quadratures can be made available to any code.
from integratorxx.
@susilehtola I wanted to hash some of this out before spending time on implementing it. Let's take DE1 as an example
The integral is then approximated (I'm neglecting the
where
In the paper, they do this by selecting a
where asinh
has an STL implementation.
My understanding of how this should work is the following:
- Select a sensible
$\alpha$ , the paper has some defaults, we can make it configurable defaulting to these values - Determine the
$x$ -range via selecting a sensible$R_\mathrm{min}$ and$R_\mathrm{max}$ s.t.$x_\mathrm{min/max} = r^{-1}(R_\mathrm{min/max})$ - Generate a UniformTrapezoid base quadrature on
$x_i \in [x_\mathrm{min}, x_\mathrm{max}]$ with a specified number of points - Apply the DE-X transformation to
$x_i$ ala the modular design introduced in #27
Make sense?
from integratorxx.
For some undocumented boost::math
from integratorxx.
Related Issues (20)
- 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
- Quadrature with conformal maps HOT 1
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.