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Feature: Support machine-learning based kinetic energy density functional for OFDFT #5777

Merged
merged 73 commits into from
Jan 6, 2025
Merged

Feature: Support machine-learning based kinetic energy density functional for OFDFT #5777

merged 73 commits into from
Jan 6, 2025

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sunliang98
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@sunliang98 sunliang98 commented Dec 27, 2024 •
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  • Have you linked an issue with this pull request?
  • Have you added adequate unit tests and/or case tests for your pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

Fix #...

Unit Tests and/or Case Tests for my changes

  • A unit test is added for each new feature or bug fix.

What's changed?

  • Support machine-learning based kinetic energy density functional for OFDFT, under source/module_hamilt_pw/hamilt_ofdft.
  • Provide the training manuscript of ML-based KEDF, under source/module_hamilt_pw/hamilt_ofdft/ml_tools.
  • Add a compile option ENABLE_MLKEDF for CMake and Makefile to turn on the ML-based KEDF.
  • Add two integrate tests: 902_OF_KE_MPN and 902_OF_KE_CPN5.
  • Update the document of input parameters.

This Pr is not complete yet.

  • Update compile and usage documents.
  • Provide default parameters for MPN and CPN5 KEDFs.
  • (Optional) Romove useless input parameters of ML-based KEDF.

Any changes of core modules? (ignore if not applicable)

  • Example: I have added a new virtual function in the esolver base class in order to ...

sunliang98 and others added 30 commits September 15, 2022 17:30
@sunliang98
refactor: Remove the global variable 'global_pseudo_type' and the inp…
5fe9268 
…ut variable 'pseudo_type'.

Now the type of pseudopotential is assigned in STRU, not INPUT, and different type of pseudopotentials can be assigned for different elements in one calculation.
Following are the supported format of STRU:
Al 26.98 Al_ONCV_PBE-1.2.upf
Al 26.98 Al_ONCV_PBE-1.2.upf auto
Al 26.98 Al_ONCV_PBE-1.2.upf upf201
Al 26.98 Al_ONCV_PBE-1.2.upf upf201 # annotations...
If no pseudo_type is assigned in STRU, the default value is 'auto', and ABACUS will recongnize the pp by itself.
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
bddc45b 
 into develop
@sunliang98
test: Remove pseudo_type from INPUT of all integrate tests, and add…
7f6e47f 
… them into STRU.

Add two integrate tests, `101_PW_upf201_blps_pseudopots` and `101_PW_upf201_upf100_pseudopots`, which contain two elements (Mg3Al), and different types of pseudopotentials are specified for different elements.
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
8c827a1 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
e19d414 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
861ea9f 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
fcd542e 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
fc9bd11 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
3ed4231 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
e4b6222 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
27dac25 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
9459daa 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
c74fa52 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
1737eec 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
bb133e7 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
604bff5 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
135c504 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
2616267 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
cc3fc0b 
 into develop
@sunliang98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
491270d 
 into develop
@sunliang98
<Feature> Add input parameters about ML_KE
235055a
@sunliang98
<Feature> Add files about ML_KE into module_hamilt_pw/hamilt_ofdft
aaaf87b
@sunliang98
<Feature> Link MPN KEDF to ABACUS
f8b4975
@sunliang98
<Test> Add a unittest of MPN KEDF: 902_OF_KE_MPN
4d7ad73
@sunliang98
Merge branch 'develop' of https://github.com/sunliang98/abacus-develop …
4d97f05 
…into ML_KEDF_merge
@sunliang98
Merge branch 'deepmodeling:develop' into ML_KEDF_merge
0e6921c
@sunliang98
<Feature> Output more detailed information of Energy in KSDFT
f5df6ad
@sunliang98
Merge branch 'ML_KEDF_merge' of https://github.com/sunliang98/abacus-…
a3833d1 
…develop into ML_KEDF_merge
@sunliang98
<Test> Update the integrate test 902_OF_KE_MPN
ffa2dcf
@sunliang98
Merge branch 'master' of https://github.com/sunliang98/abacus-develop …
dc28b4a 
…into ML_KEDF_merge
mohanchen
mohanchen reviewed Dec 28, 2024
View reviewed changes
@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS labels Dec 28, 2024
@mohanchen mohanchen merged commit 4009f6a into deepmodeling:develop Jan 6, 2025
14 checks passed
kluophysics pushed a commit to kluophysics/abacus-develop that referenced this pull request Jan 10, 2025
@sunliang98 @pre-commit-ci-lite @kluophysics
Feature: Support machine-learning based kinetic energy density functi…
a201ce1 
…onal for OFDFT (deepmodeling#5777)

* refactor: Remove the global variable 'global_pseudo_type' and the input variable 'pseudo_type'.
Now the type of pseudopotential is assigned in STRU, not INPUT, and different type of pseudopotentials can be assigned for different elements in one calculation.
Following are the supported format of STRU:
Al 26.98 Al_ONCV_PBE-1.2.upf
Al 26.98 Al_ONCV_PBE-1.2.upf auto
Al 26.98 Al_ONCV_PBE-1.2.upf upf201
Al 26.98 Al_ONCV_PBE-1.2.upf upf201 # annotations...
If no pseudo_type is assigned in STRU, the default value is 'auto', and ABACUS will recongnize the pp by itself.

* test: Remove `pseudo_type` from INPUT of all integrate tests, and add them into STRU.
Add two integrate tests, `101_PW_upf201_blps_pseudopots` and `101_PW_upf201_upf100_pseudopots`, which contain two elements (Mg3Al), and different types of pseudopotentials are specified for different elements.

* <Feature> Add input parameters about ML_KE

* <Feature> Add files about ML_KE into module_hamilt_pw/hamilt_ofdft

* <Feature> Link MPN KEDF to ABACUS

* <Test> Add a unittest of MPN KEDF: 902_OF_KE_MPN

* <Feature> Output more detailed information of Energy in KSDFT

* <Test> Update the integrate test 902_OF_KE_MPN

* <Feature> In order to check the validity of MPN KEDF, calculate and output TF KEDF when running MPN KEDF.

* Check the input rho in the localTest of MPN KEDF

* <Feature> Add a new descriptor: r_min = min|r-R| / r0, r0 = (Omega / natom) ** (1/3).

* <Fix> Fix the scaling formula of kernel.

* Correct the defination of img.

* Update parameters

* Feature: Add a compile option ENABLE_MLKEDF to control the ML KEDF module.

* Feature: Simplify the code.

* Support Makefile

* Refactor:
Remove GlobalC::ucell.
Optimize the format of input parameters of ML KEDF.

* Refactor:
1. Update annotation.
2. Remove useless parameters and codes.

* Doc: Update documents.

* Test: Add two integrate tests: 902_OF_KE_MPN and 902_OF_KE_CPN5

* Doc: Update annotations.

* Refactor: Update the CMakeLists.txt of nnof

* Test: Configure compilation test.

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

* Replace pow with std::pow

* 1. Rename potential.h (class Potential) as pauli_potential.h (class PauliPotential).
2. Replace si.gga.psp used by 902_OF_KE_CPN5 with si.lda.lps.

* Feature: Provide default parameters for MPN and CPN5 KEDF.

* Doc: Update the document of `of_kinetic`.

* Update the file names of nnof

* Make: Update Makefile, and compile documents.

* Remove useless input parameters: `of_ml_nnode` and `of_ml_nlayer`

* Update the integrate tests of MPN and CPN5 KEDFs

* Add function `get_local_pp_energy` into ElecState to calculatet the energy contributed by local pseudopotential.

* Correct the name of eion_elec to elocal_pp, since the nonlocal part is not considered.
Delet the output of Ekinetic, since it only works for local pp.

* Test: Fix module_elecstate/test/elecstate_energy_test.cpp

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

* Remove useless head file parallel_reduce.h from esolver_ks.cpp

* Format ml_tools/data.cpp and ml_tools/grid.cpp

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

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
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@YuLiu98 YuLiu98 YuLiu98 left review comments

@mohanchen mohanchen mohanchen approved these changes

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