GAPW meta-GGA bug fixing #1169
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GAPW meta-GGA bug fixing #1169
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dev-zero
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Nov 16, 2020
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Wow, this PR triggered an internal "catastrophic" error for the Intel compiler: |
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I merged two PR simultaneously, and judging by the text, it seems that #1170 is responsible instead. |
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You are too efficient 🥇 I think the reason is that the OpenMP region is too big. Maybe @hfp can take a look? |
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This PR is an answer to issue #1116 and a follow-up to PR #1140, which respectively reported and tried to address a bug in GAPW with meta-GGA functionals. I was not able to find the exact issue in the code. Instead, I rewrote from scratch the 2 main steps involved, namely evaluating tau on the atomic grids and integrating the derived potential. The new code is slightly more brute force, as everything is explicitly put on the grid and no corner is cut.
Testing involved debug runs for the forces, on all combination of 6-311G** and def2-DZVP basis sets, TPSS and M06_L functionals and H2O, CO and C2H4 molecules. Most errors are at 0.01% or less (max error at 0.07%). Moreover, the OT method was used in combination with the CG minimzer and 3PNT LINESEARCH and the total energy was systematically decreasing at each CG step of the SCF procedure, which is sound behaviour.