Raise RIM-W G_max from next-nearest idx_G_2 - #232
Open
shaneraphel wants to merge 1 commit into
Open
shaneraphel wants to merge 1 commit into
shaneraphel wants to merge 1 commit into
Conversation
G_max_ibz was filled from nearest-neighbour idx_G only, then X_mat was indexed with idx_G_2. After the interpolation merge those maps can exceed the loaded polarizability block. Fixes yambo-code#227.
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
QP_interpolate_WraisesG_max_ibzfrom nearest-neighbouridx_Gonly, then indexesX_matwith next-nearestidx_G_2. After the RIM-W interpolation merge those maps can land one G beyond the loaded polarizability block (index 52 vs bound 51 on MoS2 BSE+RIM-W). The nearest-neighbour cutoff already governsio_X; this uses the same cutoff with the next-nearest stencil, including nn=8..13 only at G=1 wherefind_q_nnnsfills them. Skipping theX_mat(idx_G_2)write, or clippingidx_G_2toX%ng, would drop the next-nearest W stencil.Fixes #227.