wfc extrapolation / MD #1003
Open
wfc extrapolation / MD #1003
Conversation
This file contains 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
simonpintarelli
force-pushed
the
sirius-md
branch
from
252fdef
to
08f3dd3
Compare
|
cscs-ci run default |
1 similar comment
|
cscs-ci run default |
simonpintarelli
force-pushed
the
sirius-md
branch
from
5fc440e
to
4b7f237
Compare
simonpintarelli
force-pushed
the
sirius-md
branch
from
46f6c19
to
5fc7edc
Compare
- simulation context: return spla as shared_ptr - md extraplation / nlcglib operators: use shared_ptr - Use shared_ptr for spla_context, beta-projectors. Avoid passing simulation context. - use shared_ptr for beta-projectors, q operator - shared_ptr to store Beta_projectors - add zeros_like for mdarray - unitary similarity transform for diagonal matrix, dia matrix helper - workaround to call lapack ev solver without matrix instead of dmatrix - add SIRIUS_SKIP_WFC_EXTRAPOLATION env variable - add svd to linalg.hpp - missing include - fix a typo in dgmm accblas wrapper - enable distributed wfc in nlcglib - add wfc extrapolation to fortran api - add dgmm (matrix-matrix product with diagonal matrix) - kset add `auto ctx() const`
simonpintarelli
force-pushed
the
sirius-md
branch
from
cb4f772
to
b26c65f
Compare
# for free
to join this conversation on GitHub.
Already have an account?
# 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Outdated suggestions cannot be applied.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.
Changes in SIRIUS library/core:
SIRIUS_COREDUMP, if setcall_siriusdoes not run intry-exceptblockauto ctx() const