forked from abacusmodeling/abacus-develop
-
Notifications
You must be signed in to change notification settings - Fork 145
Feature: Support calculation of multi-k point band-decomposed charge density under LCAO basis #4698
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Merged
Qianruipku
merged 36 commits into
deepmodeling:develop
from
AsTonyshment:multi-k-charge
Jul 17, 2024
Merged
Feature: Support calculation of multi-k point band-decomposed charge density under LCAO basis #4698
Qianruipku
merged 36 commits into
deepmodeling:develop
from
AsTonyshment:multi-k-charge
Jul 17, 2024
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
…op into multi-k-charge
…op into multi-k-charge
…op into multi-k-charge
…op into multi-k-charge
…op into multi-k-charge
…op into multi-k-charge
…op into multi-k-charge
…op into multi-k-charge
…op into multi-k-charge
…toring of INPUT (stage 2)
…r istate_charge.cpp
@Qianruipku Maybe you can have a look at whether I used the new INPUT formalism correctly? I added a system parameter |
…op into multi-k-charge
…op into multi-k-charge
Qianruipku
reviewed
Jul 15, 2024
Qianruipku
reviewed
Jul 15, 2024
Qianruipku
approved these changes
Jul 15, 2024
Qianruipku
approved these changes
Jul 15, 2024
mohanchen
reviewed
Jul 15, 2024
…tor<double>> rho_save in istate_charge.cpp
mohanchen
approved these changes
Jul 17, 2024
Why the docs/readthedocs.org:abacus-rtd has stopped? I think it doesn't related to the codes. |
auto-merge was automatically disabled
July 17, 2024 02:16
Head branch was pushed to by a user without write access
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.
Linked Issue
Fix #2905, fix #3572, fix #4412, fix #4697.
What's changed?
istate_charge.cpp
by extracting large segments of reused code into separate functions.nspin=2
..cube
files for the spin-down component whennspin=2
.bands_to_print
was not working properly due to recent INPUT refactoring.if_separate_k
to specify whether to write the partial charge densities for allAny changes of core modules? (ignore if not applicable)
DensityMatrix
function to obtainDMR
for certain