- 09 Jan, 2023 7 commits
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Susi Lehtola authored
Drop gga_x_herman Closes #399 See merge request libxc/libxc!601
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Susi Lehtola authored
Drop gga_x_herman: the real functional described by Herman is a meta-GGA, it's real form is unclear, and the real functional seems pathologically unstable.
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Susi Lehtola authored
Draft: Implemented actinide fitted version of PBE by Mitrofanov and coworkers. Closes #405 See merge request libxc/libxc!571
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Susi Lehtola authored
r2scan hybrids See merge request libxc/libxc!599
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Susi Lehtola authored
Implemented hyb_gga_xc_relpbe0, a refitted version of PBE0 for actinides by Mitrofanov and coworkers. The implementation matches with the authors' reference input to nEh level precision for N and Ne. Note that the parameter values are more accurate than in the paper, and the functional contains scaling factors that were not reported in the paper!
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Susi Lehtola authored
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Susi Lehtola authored
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- 14 Dec, 2022 3 commits
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Susi Lehtola authored
Resolve "Missing comma at end of line in mgga_xc_b97mv.c" Closes #437 See merge request libxc/libxc!598
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Susi Lehtola authored
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Susi Lehtola authored
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- 11 Dec, 2022 1 commit
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Susi Lehtola authored
Implement hyb_mgga_xc_gas22, the Google Advanced Science 2022 hybrid meta-GGA functional. Closes #419 See merge request libxc/libxc!589
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- 09 Dec, 2022 1 commit
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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.
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- 08 Dec, 2022 1 commit
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Susi Lehtola authored
Fix mgga_c_revscan Closes #429 See merge request libxc/libxc!588
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- 07 Dec, 2022 3 commits
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Susi Lehtola authored
Add XC_FLAGS_NEEDS_TAU to Fortran interface Closes #432 See merge request libxc/libxc!590
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Susi Lehtola authored
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Susi Lehtola authored
Fix the incorrect implementation of mgga_c_revscan. This implementation is in excellent agreement with the original authors' reference implementation.
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- 28 Nov, 2022 4 commits
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Miguel Marques authored
Resolve "gga_pow compilation with g++ is failing 2 tests" Closes #434 See merge request libxc/libxc!596
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Miguel Marques authored
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Miguel Marques authored
This reverts commit f213cf3e.
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Miguel Marques authored
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- 26 Nov, 2022 2 commits
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Susi Lehtola authored
Fix memory allocation in xc-regression.c See merge request libxc/libxc!591
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Igor S. Gerasimov authored
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- 15 Oct, 2022 3 commits
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Susi Lehtola authored
Port changelog from 6.0.0 and bump version of master branch See merge request libxc/libxc!586
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Susi Lehtola authored
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Susi Lehtola authored
Fix FindStandardMathLibraryC.cmake reusing variable names See merge request libxc/libxc!585
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- 14 Oct, 2022 4 commits
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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.
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Susi Lehtola authored
Implement gga_x_ncapr Closes #421 See merge request libxc/libxc!581
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Susi Lehtola authored
reference implementation. Also use more precise values in gga_x_ncap.
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Susi Lehtola authored
xc-threshold should not be installed See merge request libxc/libxc!584
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- 13 Oct, 2022 5 commits
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Susi Lehtola authored
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Susi Lehtola authored
Fix Fortran compiler detection in automake Closes #415 See merge request libxc/libxc!583
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Susi Lehtola authored
Fix limit of TASK (#404) Closes #404 See merge request libxc/libxc!582
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Susi Lehtola authored
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Susi Lehtola authored
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- 16 Aug, 2022 2 commits
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Susi Lehtola authored
CASE21 journal reference See merge request libxc/libxc!577
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Susi Lehtola authored
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- 04 Aug, 2022 3 commits
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Susi Lehtola authored
Implement B97-3c See merge request libxc/libxc!580
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Susi Lehtola authored
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hebrewsnabla authored
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- 27 Jul, 2022 1 commit
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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
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