Skip to content

Feature: build-in DFTD3 parameters #5378

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.

Sign up for GitHub

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

Jump to bottom
Merged
merged 23 commits into from
Nov 5, 2024
Merged

Feature: build-in DFTD3 parameters #5378

merged 23 commits into from
Nov 5, 2024

Conversation

@kirk0830
Copy link
Collaborator

@kirk0830 kirk0830 commented Oct 31, 2024 •
edited
Loading

Linked Issue

Fix #5371

What's changed?

@kirk0830 kirk0830 closed this Oct 31, 2024
@kirk0830 kirk0830 reopened this Oct 31, 2024
@kirk0830 kirk0830 requested a review from 1041176461 October 31, 2024 17:20
@kirk0830 kirk0830 changed the title Feature: build-in DFTD3 parameters with fall-back parameter search strategy Feature: build-in DFTD3 parameters with fall-back parameter search strategy (stage 1) Oct 31, 2024
@1041176461
Copy link
Collaborator

1041176461 commented Nov 1, 2024

Can the functional names in the newly added parameter file correspond to the shorthand names of built-in functionals in Abacus? For example, I noticed that the HSE functional in the parameter file is "hse06," but in Abacus, it is "hse."

@kirk0830
Copy link
Collaborator Author

kirk0830 commented Nov 1, 2024 •
edited
Loading

Can the functional names in the newly added parameter file correspond to the shorthand names of built-in functionals in Abacus? For example, I noticed that the HSE functional in the parameter file is "hse06," but in Abacus, it is "hse."

@1041176461 astonishing... I will support it. Seems someone does not know there is another functional named hse03

@kirk0830 kirk0830 changed the title Feature: build-in DFTD3 parameters with fall-back parameter search strategy (stage 1) Feature: build-in DFTD3 parameters with fall-back parameter search strategy Nov 1, 2024
@1041176461
Copy link
Collaborator

1041176461 commented Nov 1, 2024 •
edited
Loading

@kirk0830 This is a legacy issue. When Abacus originally implemented HSE, it defaulted to HSE06, including the parameters for exx_hybrid_alpha and exx_hse_omega, which are both set to HSE06. If users want to use HSE03, they will need to modify exx_hse_omega themselves.

@kirk0830
Copy link
Collaborator Author

kirk0830 commented Nov 1, 2024

@1041176461 sounds not a good way. There are many xc functionals built within the same framework but with different parameterization, like PBE, revPBE, PBEsol, and PBE0, PBE38, etc. But I have support such an alias, anyway, see:
https://github.com/deepmodeling/abacus-develop/pull/5378/files#diff-605d9ae88c46d8cbf261a412da7d9833d75eefd61fbe097b35635c894c704251R53
and
https://github.com/deepmodeling/abacus-develop/pull/5378/files#diff-605d9ae88c46d8cbf261a412da7d9833d75eefd61fbe097b35635c894c704251R212

@1041176461
Copy link
Collaborator

1041176461 commented Nov 1, 2024

@kirk0830 @QuantumMisaka In this case, some warning messages may be needed
image

@kirk0830
Copy link
Collaborator Author

kirk0830 commented Nov 1, 2024

@1041176461 yes there will be a warning, but I am considering if in this case a warning_quit is more reasonable...

@kirk0830 kirk0830 marked this pull request as draft November 1, 2024 10:43
@kirk0830
Copy link
Collaborator Author

kirk0830 commented Nov 2, 2024

after discussion with experts in xc, the support on wb97 xc family should be treated with much care, and the fall back strategy is not a good idea.
I will change those parts very soon

@kirk0830 kirk0830 marked this pull request as ready for review November 2, 2024 11:39
@kirk0830 kirk0830 changed the title Feature: build-in DFTD3 parameters with fall-back parameter search strategy Feature: build-in DFTD3 parameters Nov 2, 2024
@kirk0830
Copy link
Collaborator Author

kirk0830 commented Nov 4, 2024

@QuantumMisaka
image
Hi, I have implemented such a support

1041176461
1041176461 reviewed Nov 4, 2024
View reviewed changes
mohanchen
mohanchen approved these changes Nov 5, 2024
View reviewed changes
@mohanchen mohanchen added the Features Needed The features are indeed needed, and developers should have sophisticated knowledge label Nov 5, 2024
@mohanchen mohanchen merged commit edfa4c1 into deepmodeling:develop Nov 5, 2024
14 checks passed
@kirk0830 kirk0830 deleted the extended-dftd3 branch November 5, 2024 04:56
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@kirk0830 @pre-commit-ci-lite @Fisherd99
Feature: build-in DFTD3 parameters (deepmodeling#5378)
da22e98 
* Feature: build-in DFTD3 parameters with fall-back parameter search strategy

* update

* correct parameters

* correct the annotation at the end of file dftd3.h

* support libxc

* add annotations

* update alias: hse06 -> hse

* [pre-commit.ci lite] apply automatic fixes

* update the autoset strategy: if user defined, then use

* fix compilation error

* correct the unittest

* xc with _v, _d3 should be carefully treated

* give up the so-called fall-back strategy

* correct a minor bug

* disable the output

* support the dft_functional value without the XC_ header

* ouch... stupid mistake

* Update doc

* add more unittests

* correct behavior on wb97 functional family according to advice

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

@mohanchen mohanchen mohanchen approved these changes

@YuLiu98 YuLiu98 YuLiu98 approved these changes

@Qianruipku Qianruipku Awaiting requested review from Qianruipku

+2 more reviewers

@1041176461 1041176461 1041176461 approved these changes

@QuantumMisaka QuantumMisaka QuantumMisaka approved these changes

Reviewers whose approvals may not affect merge requirements

Assignees

No one assigned

Labels

Features Needed The features are indeed needed, and developers should have sophisticated knowledge

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

Request: Grimme-D3 (also with BJ-damping) Van der Waals correction is only implemented for PBE functional

5 participants

@kirk0830 @1041176461 @mohanchen @QuantumMisaka @YuLiu98