XC functional refactor#778

Merged

baixiaokuang merged 37 commits into

deepmodeling:developfrom

wenfei-li:develop

Mar 11, 2022

Commits on Feb 9, 2022

xc refactor : move relevant files to module_xc
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xc refactor : replace keywords for components dft[4]
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xc refactor : rearranged potential_libxc.cpp
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xc refactor : move etxc and vtxc to energy class
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Commits on Feb 10, 2022

xc refactor : replace (except for hybrid functionals)
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Commits on Feb 13, 2022

xc refactor : fix hybrid functional
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Commits on Feb 14, 2022

xc refactor : make v_xc common interface to
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xc refactor : make compiling with libxc as default
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Commits on Feb 15, 2022

xc refactor : allow libxc for nspin = 4
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Commits on Feb 17, 2022

xc refactor :
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Commits on Feb 18, 2022

xc refactor : adds gcxc_spin
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xc refactor :
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Commits on Feb 25, 2022

xc refactor : split realization of functionals
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Commits on Mar 3, 2022

xc refactor :
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xc_refactor : fix a bug
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Commits on Mar 4, 2022

xc refactor : use gradcorr in stress calculation
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xc refactor : move subroutines around; add comment
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xc refactor : fix bug in mgga stress
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xc refactor : further rearrange files
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xc refactor :
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xc refactor : fix bug in
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xc refactor : set default back to libxc off
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Merge branch 'develop' of github.com:deepmodeling/abacus-develop into develop
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Commits on Mar 7, 2022

xc refactor : fix bug in gradcorr
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xc refactor : update result.ref
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change xc, gcxc, tau_xc to private
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xc refactor : modify default value for dft_functional
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xc refactor : in read_pp, modify the way
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Commits on Mar 8, 2022

xc refactor : add ifdef __MPI for parallel reduce
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xc refactor : start to add unit test
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xc refactor : add 5 data points to XCTest_PBE
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xc refactor : add tests for pwlda and pz
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Commits on Mar 9, 2022

xc refactor : add another test for BP
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xc refactor : move set_xc_type to static public
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xc refactor : move all subroutines to public
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xc refactor : replace globalc::pw.nrxx in v_xc
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xc refactor : 1. put all tests in one file
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