- 03 Aug, 2017 1 commit
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Gregor Michalicek authored
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- 02 Aug, 2017 1 commit
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Gregor Michalicek authored
The problem was that some arrays had predefined sizes that were not adapted to the actual problem. I changed this for some arrays now but there are still some other arrays that may become a problem at some point, too.
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- 09 Feb, 2017 1 commit
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Gregor Michalicek authored
The problem was that in certain situations the origin was identified as a corner point of the IBZ while it actually was not. It is not a corner point if less than 3 faces of the IBZ feature this point.
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- 01 Dec, 2016 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
The threshold was used at several places to decide whether two values are identical, on which side of a plane a point lies, and so on. The strict value before lead to problems as some points were not considered to be identical due to numerical reasons, although they were meant to be identical. The larger threshold now solves the problems. However, if more problems like this arise it should be checked whether the threshold has to have different values at different places in the code. Also additional code may be required to treat certain cases in a special way.
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- 25 Nov, 2016 1 commit
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Gregor Michalicek authored
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- 24 Nov, 2016 4 commits
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Gregor Michalicek authored
nbsz determines the size of the region in reciprocal space considered to construct the IBZ. Up to now this variable was set to 3 in julia.f. But this value is not necessarily save. We now calculate a save but also conservative value for this now local valiable nbszLocal in brzone2.f90. Also in this commit: Added build.* to .gitignore.
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Gregor Michalicek authored
This commit and the 2 before made init/brzone2.f90 faster by introducing or tightening constraints to filter out possible boundary planes of the IBZ at an early stage of the algorithm. I hope I didn't go too far.
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 23 Nov, 2016 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Since the routine brzone featured many bugs that occured in special cases I now reprogrammed the functionality of the routine in the new subroutine brzone2. The new algorithm is simpler and should be less vulnerable to the mentioned special cases. It also is slightly slower. The new routine takes about 2 seconds. By commenting the new routine out and the old one in both algorithms can directly be interchanged.
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