Feature: Implement ext-WT KEDF for OFDFT

[sunliang98]

Reminder

• 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

• An integrate test 07_OFDFT/34_OF_KE_extWT

What's changed?

• Example: My changes might affect the performance of the application under certain conditions, and I have tested the impact on various scenarios...

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 ...

[Copilot]

Pull request overview

Implements the extended Wang–Teter (ext-WT) kinetic energy density functional for OFDFT, wiring it into input parsing, the KEDF manager pipeline, and adding an integration test case.

Changes:

• Add new KEDF_ExtWT implementation and integrate it into OFDFT build + runtime selection (of_kinetic=ext-wt).
• Extend input parsing/documentation with ext-wt option and new parameter of_extwt_kappa.
• Add and register an OFDFT integration test case 07_OFDFT/34_OF_KE_extWT.

Reviewed changes

Copilot reviewed 14 out of 14 changed files in this pull request and generated 6 comments.

Show a summary per file

File	Description
tests/07_OFDFT/CASES_CPU.txt	Registers the new CPU test case.
tests/07_OFDFT/34_OF_KE_extWT/STRU	Adds structure for the new ext-WT OFDFT test.
tests/07_OFDFT/34_OF_KE_extWT/result.ref	Adds reference outputs for regression checking.
tests/07_OFDFT/34_OF_KE_extWT/README	Documents the new test case intent/parameters.
tests/07_OFDFT/34_OF_KE_extWT/KPT	Defines k-point setup for the test.
tests/07_OFDFT/34_OF_KE_extWT/INPUT	Defines OFDFT input using of_kinetic ext-wt.
source/source_pw/module_ofdft/kedf_manager.h	Adds ownership of KEDF_ExtWT in manager.
source/source_pw/module_ofdft/kedf_manager.cpp	Hooks ext-wt into init/potential/energy/stress paths.
source/source_pw/module_ofdft/kedf_extwt.h	Declares the new ext-WT KEDF class/API.
source/source_pw/module_ofdft/kedf_extwt.cpp	Implements ext-WT kernel, energy, potential (stress stubbed).
source/source_pw/module_ofdft/CMakeLists.txt	Builds kedf_extwt.cpp.
source/source_io/module_parameter/read_input_item_ofdft.cpp	Allows of_kinetic=ext-wt and adds of_extwt_kappa.
source/source_io/module_parameter/input_parameter.h	Adds of_extwt_kappa to input parameter struct.
docs/advanced/input_files/input-main.md	Documents ext-wt and of_extwt_kappa.

Comments suppressed due to low confidence (1)

source/source_pw/module_ofdft/kedf_manager.h:30

• KEDF_Manager owns xwm_ (see member declaration) but the destructor doesn't delete it, which will leak memory when KEDF_Manager is destroyed (e.g., in repeated solver instantiations or tests). Please delete xwm_ in the destructor alongside the other KEDF pointers.

    ~KEDF_Manager()
    {
        delete this->lkt_;
        delete this->tf_;
        delete this->vw_;
        delete this->wt_;
        delete this->extwt_;
#ifdef __MLALGO
        delete this->ml_;
#endif
    }

---

💡 Add Copilot custom instructions for smarter, more guided reviews. Learn how to get started.