Make separate functions for interpolation of gradient and laplacian of density #31
gabrielasd
started this conversation in
Ideas
Replies: 1 comment 1 reply
-
I think this is the best idea. |
Beta Was this translation helpful? Give feedback.
1 reply
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Uh oh!
There was an error while loading. Please reload this page.
-
@PaulWAyers, @FarnazH
Is there a preference to have the evaluation of the gradient and laplacian of the density linked to the same function that computes the density rather than separate ones?
Currently, for an atomic species, the density (dens), and its gradient and laplacian in the radial direction (d_dens and d2_dens, respectively) are evaluated through the function
interpolate_denswhich is used as follows:AtomDB/atomdb/api.py
Lines 212 to 217 in 1830ecf
I don't clearly remember, but I think one reason we made it like this was to homogenize across all datasets the way the gradient/laplacian would get evaluated. And this happened because for datasets using gaussian basis functions we didn't have other way to get spherically averaged gradient/laplacian if not through the spline of the density.
But @marco-2023 has figured a way to directly evaluate these properties in these cases, so now instead of only storing the density array, we could store the three properties for all ab-initio source data. (This would also solve the pending issue that we do not have good evaluation of the laplacian through the 2nd derivative of the density spline)
If we made this change, we would have to modify
interpolate_densso that the user can access the data. And talkingto @marco-2023 and @msricher we though one option would be to add independent interpolation methods for each property.
Could I have your opinion?
Beta Was this translation helpful? Give feedback.
All reactions