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Feature: add DFT-1/2 and shell DFT-1/2, only support PW esolvers_ks_pw. (Useful information to support DFT-1/2 method with pw basis set) #6490

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merged 14 commits into from
Sep 20, 2025
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Feature: add DFT-1/2 and shell DFT-1/2, only support PW esolvers_ks_pw. (Useful information to support DFT-1/2 method with pw basis set) #6490

merged 14 commits into from
Sep 20, 2025

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@Wuming-HUST Wuming-HUST commented Sep 7, 2025

Feature: add DFT-1/2 and shell DFT-1/2, currently only support PW esolver_ks_pw.

  • Added Sep, Sep_Cell, and VSep to organize the self-energy potential of DFT-1/2

  • Added a new effective potential pot_sep for calculating the self-energy potential

  • Added initialization of the self-energy potential in the esolver_ks_pw control flow

  • Added the keyword SEP_FILES in the STRU file for reading self-energy potential files

  • Added the dfthalf_type keyword in INPUT to enable DFT-1/2 and shell DFT-1/2

Reminder

  • Have you added adequate unit tests and/or case tests for your pull request?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Unit Tests and/or Case Tests for my changes

  • Added unit test for Sep and Sep_Cell.

What's changed?

  • I have additionally added the reading and processing of the self-consistent potential, which is currently only available in esolver_ks_pw.
  • The calculation of pot_sep is similar to that of pot_local, completed only during before_scf, having almost no impact on overall performance.
  • The STRU file has been enhanced with a keyword for reading self-energy potential files (.sep), and the format has been described.

@Wuming-HUST
Feature: add DFT-1/2 and shell DFT-1/2, currently only support PW eso…
a671dcb 
…lver_ks_pw.

* Added Sep, Sep_Cell, and VSep to organize the self-energy potential of
DFT-1/2

* Added a new effective potential pot_sep for calculating the
self-energy potential

* Added initialization of the self-energy potential in the esolver_ks_pw
control flow

* Added the keyword SEP_FILES in the STRU file for reading self-energy
potential files

* Added the dfthalf_type keyword in INPUT to enable DFT-1/2 and shell
DFT-1/2
@mohanchen mohanchen added the Features Needed The features are indeed needed, and developers should have sophisticated knowledge label Sep 8, 2025
@mohanchen
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mohanchen commented Sep 8, 2025

It seems that this PR breaks some tests for other functionalities. Besides, we should try avoid using GlobalC in the code.

@YuLiu98
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YuLiu98 commented Sep 11, 2025

I have some questions:

  1. What's the difference between C_ca_50.sep and F_pbe_50.sep, could you remove one of them to make the package smaller?
  2. It may be better to merge VSep_in_PW.* into pot_sep.*, just like efield.*.
  3. We do not recommend the usage of GlobalC .

Wuming-HUST and others added 10 commits September 12, 2025 18:41
@Wuming-HUST
Fix: Add the additional files to Makefile.Objects
94912c4
@dependabot @Wuming-HUST
Build(deps): Bump actions/setup-python from 5 to 6 (deepmodeling#6492)
b864781 
Bumps [actions/setup-python](https://github.com/actions/setup-python) from 5 to 6.
- [Release notes](https://github.com/actions/setup-python/releases)
- [Commits](actions/setup-python@v5...v6)

---
updated-dependencies:
- dependency-name: actions/setup-python
  dependency-version: '6'
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <[email protected]>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
@Critsium-xy @Wuming-HUST
[Refactor] Move hardware initializer out from esolver code (deepmodel…
fbd4b5b 
…ing#6494)

* Move hardware initializer out from esolver

* Remove useless codes

* Remove finalize code out
@wangtianxiang @Wuming-HUST
Feature: support NVTX profiling via timer_enable_nvtx flag (deepmodel…
956ac6a 
…ing#6495)

* Feature: support NVTX profiling via timer_enable_nvtx flag
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Add timer_enable_nvtx section in markdown
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Fix: Use __USE_NVTX macro to avoid NVTX linking errors in tests.
Clarify in docs that timer_enable_nvtx parameter only takes effect on CUDA platforms.
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.
@wangtianxiang @Wuming-HUST
Perf: Optimize Davidson by fusing operators, offloading CPU computati…
c51f7f7 
…on to GPU, and reducing memory transfers (deepmodeling#6493)

* Perf: Optimize Diago_DavSubspace with GPU operators by adding and fusing custom kernels.
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Perf: reduce memory allocation and copy in Diago_DavSubspace::diag_zhegvx
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Perf: Replace loop-based 2D copy and memset with memcpy_2d_op, memset_2d_op
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Perf: use warp reduce instead of shared memory for better efficiency
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Fix compilation error
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.
@wangtianxiang @Wuming-HUST
Fix: resolve compile error with USE_ELPA=OFF + BUILD_TESTING=ON and s…
af8fe35 
…witch to nvtx3 headers when CUDA_VERSION >= 12090 (deepmodeling#6497)

* Fix: switch to nvtx3 headers when CUDA_VERSION >= 12090
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Fix: resolve compile error with USE_ELPA=OFF + BUILD_TESTING=ON
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.
@Critsium-xy @Wuming-HUST
Fix dsp compilation problem (deepmodeling#6499)
2eaa1bb
@wangtianxiang @Wuming-HUST
Fix: Fix crash in Debug build with multi-GPU due to forced cudaSetDev…
5e8382b 
…ice(0) (deepmodeling#6498)

Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.
@zgn-26714 @Wuming-HUST
Removed the temporary variable DMRGint_full when transitioning from 2…
a6d5297 
…D block parallelism to serial in Hcontainer(develop) (deepmodeling#6489)

* delete tem Hcontainer to reduce memory usage

* simplify the compute code

* change DM2D_tmp to dm2d_tmp, use vector instead of new
@ErjieWu @Wuming-HUST
Update version to 3.9.0.14 (deepmodeling#6504)
94cebd0
mohanchen
mohanchen reviewed Sep 13, 2025
View reviewed changes
@Wuming-HUST
Refactor: Remove the GlobalC from sep_cell and vsep_cell
3ead988 
* Removed GlobalC::sep_cell and GlobalC::vsep_cell from GlobalC

* Integrated sep_cell into UnitCell

* Integrated vsep_cell into esolver_ks_pw

* Added empty constructors and destructors for Sep_Pot and Sep_Cell to
facilitate unit testing compilation
@mohanchen mohanchen merged commit 002786e into deepmodeling:develop Sep 20, 2025
14 checks passed
@mohanchen mohanchen added Refactor Refactor ABACUS codes Useful Information Useful information for others to learn/study labels Sep 20, 2025
@mohanchen mohanchen changed the title Feature: add DFT-1/2 and shell DFT-1/2, only support PW esolvers_ks_pw. Feature: add DFT-1/2 and shell DFT-1/2, only support PW esolvers_ks_pw. (Useful information to support DFT-1/2 method with pw basis set) Sep 20, 2025
@mohanchen
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mohanchen commented Sep 21, 2025

#6470 solved

kluonj pushed a commit to kluonj/abacus-develop that referenced this pull request Sep 28, 2025
@Wuming-HUST @dependabot
@Critsium-xy @wangtianxiang @zgn-26714 @ErjieWu @mohanchen
Feature: add DFT-1/2 and shell DFT-1/2, only support PW esolvers_ks_p…
50d1260 
…w. (deepmodeling#6490)

* Feature: add DFT-1/2 and shell DFT-1/2, currently only support PW esolver_ks_pw.

* Added Sep, Sep_Cell, and VSep to organize the self-energy potential of
DFT-1/2

* Added a new effective potential pot_sep for calculating the
self-energy potential

* Added initialization of the self-energy potential in the esolver_ks_pw
control flow

* Added the keyword SEP_FILES in the STRU file for reading self-energy
potential files

* Added the dfthalf_type keyword in INPUT to enable DFT-1/2 and shell
DFT-1/2

* Fix: Compilation error in DeepKS unit tests after adding DFT-1/2

* Fix: Add the additional files to Makefile.Objects

* Build(deps): Bump actions/setup-python from 5 to 6 (deepmodeling#6492)

Bumps [actions/setup-python](https://github.com/actions/setup-python) from 5 to 6.
- [Release notes](https://github.com/actions/setup-python/releases)
- [Commits](actions/setup-python@v5...v6)

---
updated-dependencies:
- dependency-name: actions/setup-python
  dependency-version: '6'
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <[email protected]>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>

* [Refactor] Move hardware initializer out from esolver code (deepmodeling#6494)

* Move hardware initializer out from esolver

* Remove useless codes

* Remove finalize code out

* Feature: support NVTX profiling via timer_enable_nvtx flag (deepmodeling#6495)

* Feature: support NVTX profiling via timer_enable_nvtx flag
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Add timer_enable_nvtx section in markdown
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Fix: Use __USE_NVTX macro to avoid NVTX linking errors in tests.
Clarify in docs that timer_enable_nvtx parameter only takes effect on CUDA platforms.
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Perf: Optimize Davidson by fusing operators, offloading CPU computation to GPU, and reducing memory transfers (deepmodeling#6493)

* Perf: Optimize Diago_DavSubspace with GPU operators by adding and fusing custom kernels.
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Perf: reduce memory allocation and copy in Diago_DavSubspace::diag_zhegvx
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Perf: Replace loop-based 2D copy and memset with memcpy_2d_op, memset_2d_op
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Perf: use warp reduce instead of shared memory for better efficiency
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Fix compilation error
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Fix: resolve compile error with USE_ELPA=OFF + BUILD_TESTING=ON and switch to nvtx3 headers when CUDA_VERSION >= 12090 (deepmodeling#6497)

* Fix: switch to nvtx3 headers when CUDA_VERSION >= 12090
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Fix: resolve compile error with USE_ELPA=OFF + BUILD_TESTING=ON
Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Fix dsp compilation problem (deepmodeling#6499)

* Fix: Fix crash in Debug build with multi-GPU due to forced cudaSetDevice(0) (deepmodeling#6498)

Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.

* Removed the temporary variable DMRGint_full when transitioning from 2D block parallelism to serial in Hcontainer(develop) (deepmodeling#6489)

* delete tem Hcontainer to reduce memory usage

* simplify the compute code

* change DM2D_tmp to dm2d_tmp, use vector instead of new

* Update version to 3.9.0.14 (deepmodeling#6504)

* Refactor: Remove the GlobalC from sep_cell and vsep_cell

* Removed GlobalC::sep_cell and GlobalC::vsep_cell from GlobalC

* Integrated sep_cell into UnitCell

* Integrated vsep_cell into esolver_ks_pw

* Added empty constructors and destructors for Sep_Pot and Sep_Cell to
facilitate unit testing compilation

---------

Signed-off-by: dependabot[bot] <[email protected]>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Co-authored-by: Critsium <[email protected]>
Co-authored-by: Tianxiang Wang <[email protected]>
Co-authored-by: zgn-26714 <[email protected]>
Co-authored-by: Erjie Wu <[email protected]>
Co-authored-by: Mohan Chen <[email protected]>
@Wuming-HUST Wuming-HUST deleted the feature/dft-half branch September 30, 2025 15:20
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@Wuming-HUST @mohanchen @YuLiu98 @Critsium-xy @wangtianxiang @zgn-26714 @ErjieWu