search

theochem / grid

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
https://grid.qcdevs.org/
GNU Lesser General Public License v3.0
46 stars 19 forks source link

General class for N body grid integrations #191

Open marco-2023 opened 1 year ago

marco-2023 commented 1 year ago

Added module and class for generic N grid integrations. This class is the base framework and on top of it, some porcelain will be added for the coulomb-exchange integrals.

marco-2023 commented 1 year ago

Thanks, @PaulWAyers for your feedback. I will certainly make the tutorial. Before that, I plan to implement the porcelain needed for the class so that the obtained grid (used for representing the k-electron distribution function) can be used for calculating the coulomb type integrals seamlessly (without having undefined values for any of the points).

PaulWAyers commented 1 year ago

At first I'd just compute normalization of the distribution functions. Then we can work on coulomb integrals in a second step.

marco-2023 commented 1 year ago

Perfect, I will do so then. Thank you very much.

marco-2023 commented 10 months ago

@sanchezw17 The Basegrid should not be changed to accommodate the Ngrid class. I will work on an example and see if I can reproduce your problem.

marco-2023 commented 6 months ago

@sanchezw17 I made the corrections to the ngrid and added some tests. Now It is possible to use grids of different dimensions for the same function. At some point an example notebook will be needed but for now, you can see the tests. Please let me know if you have any problem after the corrections.