Parallelize over basis #626
Draft
Conversation
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
added 10 commits
December 17, 2021 14:14
…rnel calls. Now passes pointers to fields in Hamiltonian and geometry in helper struct.
Now passes pointers to interaction data in helper structs.
…n/spirit into parallelize_over_basis
…change over spins
…ance and some comment changes
…cell_atoms<100 The reason is that this check scales quadratically in n_cell_atoms.
GPMueller
requested changes
Feb 13, 2023
Member
GPMueller
left a comment
GPMueller
left a comment
There was a problem hiding this comment.
Elegant solution! 👍
Only needs some small changes.
Could use a little refinement and transferral to the C++/OpenMP version, but not necessary for merging IMO
| namespace Engine | ||
| { | ||
|
|
||
| struct Pair_Order |
Member
There was a problem hiding this comment.
The File should be named like the struct
| // Compute the offsets at which each cell atom has to look into the sorted pairs vector | ||
| for( int i = 1; i < n_pairs_per_cell_atom.size(); i++ ) | ||
| { | ||
| offset_per_cell_atom[i] += offset_per_cell_atom[i - 1] + n_pairs_per_cell_atom[i - 1]; |
Member
There was a problem hiding this comment.
Do I understand correctly that the resulting intervals of indices into the list of pairs do not overlap, because for the parallel Hamiltonian implementations the lists include the redundant pairs?
| for( std::int64_t i = 0; i < n_cell_atoms; ++i ) | ||
|
|
||
| // This scales quadratically in n_cell_atoms, so we check for co-incident positions only if n_cell_atoms is somewhat small! | ||
| if( n_cell_atoms < 100 ) |
Member
There was a problem hiding this comment.
this needs an else with a warning log message telling the user that only the first N atoms were checked
muellan
force-pushed
the
develop
branch
9 times, most recently
from
63fbd74 to
2edff73
Compare
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
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.
Started to implement parallelization over single spins instead of lattice basis cells.
Closes #420.