- 15 Jan, 2021 3 commits
-
-
Susi Lehtola authored
Implement gga_x_ityh_pbe and hyb_gga_xc_lc_pbeop. See merge request libxc/libxc!440
-
Susi Lehtola authored
-
Susi Lehtola authored
lxc Fortran interfaces should be public See merge request libxc/libxc!438
-
- 14 Jan, 2021 1 commit
-
-
Susi Lehtola authored
-
- 13 Jan, 2021 3 commits
-
-
Susi Lehtola authored
Implement hyb_gga_xc_cam_o3lyp See merge request libxc/libxc!436
-
Susi Lehtola authored
-
Susi Lehtola authored
-
- 08 Jan, 2021 14 commits
-
-
Susi Lehtola authored
-
Susi Lehtola authored
-
Susi Lehtola authored
-
Susi Lehtola authored
-
Susi Lehtola authored
Add two simple hybrid functionals See merge request libxc/libxc!427
-
Susi Lehtola authored
Add hyb_gga_xc_b3p86_nwchem See merge request libxc/libxc!429
-
Susi Lehtola authored
-
Susi Lehtola authored
-
Susi Lehtola authored
-
Susi Lehtola authored
-
Lori A. Burns authored
-
Susi Lehtola authored
-
Susi Lehtola authored
-
Susi Lehtola authored
Resolve "should fortran libs have soversion?" Closes #278 See merge request libxc/libxc!424
-
- 07 Jan, 2021 12 commits
-
-
Susi Lehtola authored
Undo spurious changes See merge request libxc/libxc!425
-
Susi Lehtola authored
-
Susi Lehtola authored
-
Susi Lehtola authored
-
Susi Lehtola authored
This reverts commit 0031dcbf, reversing changes made to c9b58db4.
-
Susi Lehtola authored
Fix gga_c_ft97 Closes #275 See merge request libxc/libxc!423
-
Susi Lehtola authored
-
Susi Lehtola authored
-
Miguel Marques authored
One should only cutoff the argument of the exponential integral if it is not scaled. This leads to a relatively small difference for other functionals that use the exponential integral, but to very large differences in the asymptotic regime for c_ft97. For my test case, this commit restored c_ft97 to the libxc 4.3.4 values.
-
Miguel Marques authored
Fix gpp See merge request libxc/libxc!422
-
Miguel Marques authored
-
Miguel Marques authored
These changes were necessary to make the code compile with my (old) version of g++ (5.4.0 20160609). I had problems with the min and max macros, so I renamed them m_min and m_max (as in the maple code). Also some ints were converted to size_t to avoid compiler warnings.
-
- 06 Jan, 2021 7 commits
-
-
Susi Lehtola authored
Remove a spurious line See merge request libxc/libxc!420
-
Susi Lehtola authored
-
Susi Lehtola authored
-
Susi Lehtola authored
-
Miguel Marques authored
Implemented lc_bop. I name it "lc" and not "lrc" as long-range corrected seems to be "lc" in libxc...
-
Susi Lehtola authored
-
Susi Lehtola authored
-