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@kirk0830 kirk0830 commented Jun 4, 2025

Linked Issue

Fix #6269

What's changed?

  • Support the customized parameterization on exchange-correlation functionals by introducing two new parameters xc_exch_ext and xc_corr_ext
  • Refactor the libxc interface to improve the code matainability

What can do next

  • the two newly-introduced parameter xc_exch_ext and xc_corr_ext fasciliate the advanced tuning on xc functionals, although they partially override the as-estabilished parameterization mechansim of exx. However, the parameters of xc should be more systematically organized in a more general way, rather than:
// other codes
		// short-range of B88_X?
		{XC_GGA_X_ITYH, {PARAM.inp.exx_hse_omega}},
		// short-range of LYP_C?
		{XC_GGA_C_LYPR, {0.04918, 0.132, 0.2533, 0.349, 
						 0.35/2.29, 2.0/2.29, PARAM.inp.exx_hse_omega}},
// other codes

@kirk0830 kirk0830 marked this pull request as draft June 4, 2025 11:16
@kirk0830 kirk0830 marked this pull request as ready for review June 5, 2025 05:46
@kirk0830 kirk0830 closed this Jun 6, 2025
@kirk0830 kirk0830 reopened this Jun 12, 2025
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kirk0830 commented Jun 12, 2025

I have added assertion on the size of parameters list to avoid possible illegal memory access undefined behavior, thanks for information from @jeanwsr~

@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes Input&Output Suitable for coders without knowing too many DFT details labels Jun 13, 2025
@mohanchen mohanchen merged commit 6742c15 into deepmodeling:develop Jun 13, 2025
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@kirk0830 kirk0830 deleted the xcpnet-interface-1 branch June 18, 2025 08:14
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Features Needed The features are indeed needed, and developers should have sophisticated knowledge Input&Output Suitable for coders without knowing too many DFT details Refactor Refactor ABACUS codes

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Feature: customized parameterization on exchange-correlation functionals

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