mirror of https://gitlab.com/QEF/q-e.git
349506256b
This variable, used only in CP, "ortho" routine, is replaced by openACC. There was an obscure section of code that I haven't ported, though: if qq_nt_d was smaller than 10^-5, it was set to zero. Something similar is present in the non-GPU code: if qq_nt is smaller than 10^-5, it is not set to zero but its contribution to a term of "ortho" is not computed. I don't know wy this is done and how important it is. I don't think it is that important, though. It might have been a trick to soare a few CPU cycles. Another obscure point is the following: there are two sets of similar variables, qq_nt and qq_at, the former depending on type of atoms, the latter on atoms. The latter are the same as the former: having both is confusing and misleading. |
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| Ford | ||
| examples | ||
| src | ||
| CMakeLists.txt | ||
| Ford.md | ||
| Makefile | ||