- 16 May, 2022 2 commits
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Susi Lehtola authored
Fix cuda compilation in CI. See merge request libxc/libxc!563
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Miguel Marques authored
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- 11 May, 2022 5 commits
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Susi Lehtola authored
Remaple mgga_xc_b97mv and hyb_mgga_xc_wb97mv (issue 401). Closes #401 See merge request libxc/libxc!560
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Susi Lehtola authored
Functional simplification with my_piecewise5 and improved gga_c_revtca See merge request libxc/libxc!559
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Susi Lehtola authored
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Susi Lehtola authored
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Susi Lehtola authored
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- 09 May, 2022 1 commit
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Susi Lehtola authored
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- 04 May, 2022 1 commit
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Susi Lehtola authored
Implement a version of PBE exchange with fewer decimals for beta. See merge request libxc/libxc!558
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- 25 Apr, 2022 1 commit
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Susi Lehtola authored
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- 10 Mar, 2022 6 commits
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Susi Lehtola authored
Forgot to reorganize parameter descriptions in aaec1994 See merge request libxc/libxc!554
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Susi Lehtola authored
Make possible to change range-separated parameters of CAMY-B3LYP Closes #384 See merge request libxc/libxc!545
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Igor S. Gerasimov authored
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Susi Lehtola authored
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Susi Lehtola authored
Remove code duplication by new hybrid setters See merge request libxc/libxc!553
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Susi Lehtola authored
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- 08 Mar, 2022 4 commits
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Susi Lehtola authored
Implement short-range LDA correlation as well as short-range PBE exchange and... See merge request libxc/libxc!542
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Susi Lehtola authored
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Susi Lehtola authored
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Henryk Laqua authored
Implemented hyb_lda_x_erf, lda_c_pw_erf, gga_x_pbe_erf_gws, gga_c_pbe_erf_gws, hyb_gga_x_pbe_erf_gws.
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- 05 Mar, 2022 1 commit
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Susi Lehtola authored
More consistent comments for Minnesota functionals See merge request libxc/libxc!551
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- 04 Mar, 2022 6 commits
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Susi Lehtola authored
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Susi Lehtola authored
Commas in functional comments were unintentionally replaced by pipes See merge request libxc/libxc!550
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Susi Lehtola authored
Changes to lda_c_chachiyo require remapling gga_c_chachiyo See merge request libxc/libxc!549
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Susi Lehtola authored
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Susi Lehtola authored
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Susi Lehtola authored
Rectify implementation of lda_c_karasiev and lda_c_karasiev_mod. Closes #382 See merge request libxc/libxc!546
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- 03 Mar, 2022 5 commits
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Susi Lehtola authored
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Susi Lehtola authored
Make pointer checks in maple2c consistent See merge request libxc/libxc!548
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Susi Lehtola authored
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Susi Lehtola authored
Compile dedicated variants for each number of computed derivatives Closes #313 See merge request libxc/libxc!538
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Susi Lehtola authored
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- 01 Mar, 2022 3 commits
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Susi Lehtola authored
cmake updates: rpath, vars, xhost, pkgconfig Closes #359 See merge request libxc/libxc!543
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Lori A. Burns authored
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Susi Lehtola authored
Cleanups and fixes See merge request libxc/libxc!547
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- 28 Feb, 2022 2 commits
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Susi Lehtola authored
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Susi Lehtola authored
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- 09 Feb, 2022 3 commits
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Susi Lehtola authored
wB97M-V uses set_ext_params instead of hardcoded in maple See merge request libxc/libxc!541
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Yi Yao authored
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Susi Lehtola authored
Resolve "Implement VCML-rVV10" Closes #373 See merge request libxc/libxc!539
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