Density Matrix Purification Solvers with optional GPU acceleration #240
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
| "sp2-accel": 22, | ||
| "trs4" : 14 | ||
| } | ||
| _solver = int() |
Check warning
Code scanning / CodeQL
Variable defined multiple times Warning
test more output
* Update build.yml * Update build.yml * Update build.yml * Update build.yml * Update build.yml * Update build.yml * Update build.yml * Update build.yml * Update build.yml * Update build.yml * Update build.yml * Update build.yml * Update build.yml * Update build.yml * Update build.yml * Update build.yml * Update build.yml * Update build.yml * Update build.yml
3 tasks
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
3 participants
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Outdated suggestions cannot be applied.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.
With this PR I want to introduce DMP solvers implemented in our
GAMBITSlibrary totblite. Additionally, acuSOLVER´-based DSYGVD solver is also added.GAMBITS` depends on LAHVA which provides a BLAS LAPACK interface with easy switching between CPU and GPU based execution.In general we would need to discuss how our CD/CI can test for GPU builds.
There are also a few changes in this PR that affect the solver type, those are mainly needed when interfacing
tbliteto CREST or another program based on MD simulations where we would like to have a solver that can exist for multiple singlepoint calculations. Additional work, will also be needed inCRESTbut that is also prepared.Further details about the method and it's implementation can be found here: https://chemrxiv.org/engage/chemrxiv/article-details/678e35ecfa469535b9c804c4
ToDos: