1. 09 Jan, 2023 7 commits
  2. 14 Dec, 2022 3 commits
  3. 11 Dec, 2022 1 commit
  4. 09 Dec, 2022 1 commit
    • Susi Lehtola's avatar
      Implement hyb_mgga_xc_gas22, the Google Advanced Science 2022 hybrid meta-GGA... · b5bafeb6
      Susi Lehtola authored
      Implement hyb_mgga_xc_gas22, the Google Advanced Science 2022 hybrid meta-GGA functional. Note that this implementation uses lda_c_pw_mod parameters, not lda_c_pw parameters like the authors' reference implementation using JAX. The slightly different LDA correlation parameters cause uEh level total energy differences for the N atom; if one uses the lda_c_pw_mod parameters in the Jupyter notebook the agreement becomes essentially exact.
      b5bafeb6
  5. 08 Dec, 2022 1 commit
  6. 07 Dec, 2022 3 commits
  7. 28 Nov, 2022 4 commits
  8. 26 Nov, 2022 2 commits
  9. 15 Oct, 2022 3 commits
  10. 14 Oct, 2022 4 commits
    • Robert Adam's avatar
      Fix FindStandardMathLibraryC.cmake reusing variable names · 70c0fa22
      Robert Adam authored
      The original version of the FindStandardMathLibrary test has been copied from elsewhere, but that version has
      been intended to check the need of linking the math lib from C++.
      libxc has adapted this test to instead check whether it is needed from C.
      
      The problem here is that during this change, the variable names for the result
      of the performed compile tests have been left untouched.
      This becomes a problem when building libxc alongside another project that has
      copied the same original test but leaves that test to work for C++ (as e.g. Eigen does).
      Since CHECK_C_SOURCE_COMPILES does not re-perform the test when its result
      variable is already available from cache, this can lead to situations where another
      version of FindStandardMathLibrary that works for C++ is performed first (almost
      certainly indicating that no additional linker flag is required) and once it's libxc's 
      turn, the cached result will be reused. This, however, is nonesense as the cached
      result is valid only for C++, but libxc interprets it as being valid for C. Thus, this can
      lead to omitting the `-lm` flag wrongfully.
      70c0fa22
    • Susi Lehtola's avatar
      Merge branch 'gga_x_ncapr' into 'master' · 21313cc3
      Susi Lehtola authored
      Implement gga_x_ncapr
      
      Closes #421
      
      See merge request libxc/libxc!581
      21313cc3
    • Susi Lehtola's avatar
      Implement gga_x_ncapr with precise values of parameters from upstream · bbdb4ee5
      Susi Lehtola authored
      reference implementation. Also use more precise values in gga_x_ncap.
      bbdb4ee5
    • Susi Lehtola's avatar
      Merge branch 'dont_install_xcthreshold' into 'master' · fd26029f
      Susi Lehtola authored
      xc-threshold should not be installed
      
      See merge request libxc/libxc!584
      fd26029f
  11. 13 Oct, 2022 5 commits
  12. 16 Aug, 2022 2 commits
  13. 04 Aug, 2022 3 commits
  14. 27 Jul, 2022 1 commit
    • Susi Lehtola's avatar
      Merge branch 'bib_nolang' into 'master' · 63309d4f
      Susi Lehtola authored
      Rename erratum references to same convention as everything
      else. Cleanup BibTeX entries so that capitalizations in output are
      correct.
      
      See merge request libxc/libxc!579
      63309d4f