Incremental fmatrix #716
Incremental fmatrix #716
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@@ Coverage Diff @@
## master #716 +/- ##
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Coverage 51.3% 51.4%
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Files 292 293 +1
Lines 27178 27235 +57
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+ Hits 13958 14012 +54
- Misses 13220 13223 +3
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@votca-bot changelog: added incremental Fokc matrix building |
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@rubengerritsen pls review. |
| if (!incremental_Fbuild_started_ && | ||
| DiisError < start_incremental_F_threshold_) { | ||
| incremental_Fbuild_started_ = true; | ||
| reset_incremental_fock_formation_ = false; | ||
| last_reset_iteration_ = iteration - 1; | ||
| next_reset_threshold_ = DiisError / 10.0; | ||
| XTP_LOG(Log::error, log_) | ||
| << TimeStamp() << " Using incremental 4c build from here" | ||
| << std::flush; | ||
| } |
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Should this if have an else with an error something like "already started"? Or can we do without the if?
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I now see how you use it in the loop, but I don't understand the logic now, it seems that as soon as you have called Start incremental_Fbuild_started will be true and will not be turned to false again? In that case this function block only executes once, so why not call it once?
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Because we want to start it in the middle of the iterations, when the threshold is reached and not before we start the SCF. So each SCF cycle before it starts it has to be checked if it should start.
for the 4c case the Fock matrix can be build incrementally, e.g. only elements are updated for which the density really changed.