search

theochem / cgrid

C++ version of horton (2.x) grid functionality
GNU General Public License v3.0
4 stars 1 forks source link

Implement a 1D integration grid #3

Closed tovrstra closed 5 years ago

tovrstra commented 7 years ago

We have something reasonably good in HORTON. It would however be good to see if we can make a better 1D integration and interpolation, e.g. using https://github.com/scipy/scipy/blob/master/scipy/special/orthogonal.py

PaulWAyers commented 7 years ago

I think I have a set of notes on good 1D integration methods, even code in some cases. That is on a specified interval ([a,b]) and not on [0,infinity] or [-infinity,infinity].

PaulWAyers commented 7 years ago

I'd also tend to use ORTHPOL which is Walter Gautschi's code (now translated into Python). that's probably the best code around, or was as of the last time I looked.

https://anaconda.org/pypi/orthpol

There is github and several other things.

PaulWAyers commented 7 years ago

Here are some things from my old notes. A lot of it is redundant. I have somewhere another set of notes with Clenshaw-Curtis formulae.

tovrstra commented 5 years ago

This will be done in the python grids package.