Skip to content
GitLab
  1. 25 Feb, 2017 3 commits
  3. 24 Feb, 2017 2 commits
    • Toon Verstraelen's avatar
      Add comment to EBs to explain low optimization settings · 05485fb1
      Toon Verstraelen authored
      05485fb1
    • Toon Verstraelen's avatar
      Switch to lowopt=True for libxc-2.2.* with intel compilers · 533f365f
      Toon Verstraelen authored 
      I've noticed that some functionals in LibXC give significantly different
results with too much compiler optimization. For example, the energy of
a water molecule computed with the TPSS functional changes by 6.5 kJ/mol
with lowopt=False. (The problem is in the TPSS correlation functional,
somewhere in mgga_c_pkzb.c. I've ruled out numerical integration issues.
Similar relative errors appear on every grid point of the tpss_c energy
density.)

I can only test with libx-2.2.* and intel compilers at the moment. I'll
make similar changes for other versions and compilers when the
opportunity arises.
      533f365f
  5. 23 Feb, 2017 12 commits
  7. 22 Feb, 2017 23 commits