- 11 Oct, 2016 1 commit
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Gregor Michalicek authored
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- 07 Oct, 2016 4 commits
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Gregor Michalicek authored
Note that there are much more bugs of this type in diagonalization/eigen_diag.F90.
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Gregor Michalicek authored
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Daniel Wortmann authored
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Daniel Wortmann authored
Removed preprocessor switches CPP_SOC, CPP_INVERSION, CPP_APW, CPP_CORE. Only a single fleur executable is built.
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- 06 Oct, 2016 2 commits
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Gregor Michalicek authored
I don't know whether there was a problem or not. But I think that this commit makes the routine a little more stable.
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Gregor Michalicek authored
For very large unit cells this default could become 0 and this lead to an error. Now the lowest value is 1.
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- 05 Oct, 2016 1 commit
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Gregor Michalicek authored
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- 30 Sep, 2016 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
...it would not be compatible with the inp file format.
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- 29 Sep, 2016 1 commit
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Gregor Michalicek authored
spg_gen became a limiting code part for large unit cells as parts of it scaled with the number_of_atoms^4. I rewrote certain parts of it in a more efficient way. Better scaling now. I hope I didn't damage anything.
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- 27 Sep, 2016 1 commit
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Gregor Michalicek authored
After making CPP_CORE the default in Fleur runs some tests didn't work any more. I adapted the reference values from theses tests. Everything works again.
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- 26 Sep, 2016 2 commits
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Gregor Michalicek authored
The parameter maxCubeAtoms is used in chkmt to determine the size of some arrays. It was chosen too small for some limiting cases. Also in this commit: Added an error message for too small distances between atoms.
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Daniel Wortmann authored
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- 22 Sep, 2016 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 21 Sep, 2016 4 commits
- 15 Sep, 2016 1 commit
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Gregor Michalicek authored
This is a bug fix in response to the GitLab issue #49.
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- 13 Sep, 2016 1 commit
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Daniel Wortmann authored
XML-Codepath has to be adjusted
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- 12 Sep, 2016 1 commit
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Gregor Michalicek authored
Also in this commit: Correct translations in symmetries in XML code path to multiples of 1/3 iff they are near to it.
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- 07 Sep, 2016 1 commit
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Gregor Michalicek authored
The wrong data types lead to some arrays being overwritten and as a consequence the error map2 was caused in vacfun if the xml code path and parallelization was used.
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- 06 Sep, 2016 1 commit
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Gregor Michalicek authored
It is possible to fix this at different places in the code. I hope the here chosen code part is adequate for this fix.
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- 02 Sep, 2016 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 01 Sep, 2016 2 commits
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Gregor Michalicek authored
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Daniel Wortmann authored
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- 31 Aug, 2016 2 commits
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Daniel Wortmann authored
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Gregor Michalicek authored
The whole Bravais matrix was read in, even for film calculations. But then it overwrites dtilda, stored in the (3,3) element. This lead to errors in the z position of atoms in films.
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- 30 Aug, 2016 6 commits
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Gregor Michalicek authored
...also renamed everything new in out.xml. @Daniel: Sorry, could not resist. ;)
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Gregor Michalicek authored
A new file was missing in the associated cmake dependency list.
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Gregor Michalicek authored
The fix so far seems to work for bulk systems.
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Daniel Wortmann authored
git version to the executable. This is done by cmake generating a file init/compileinfo.h with the required data. This file is included in init/compile_descr.F90 and ignored by git.
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Gregor Michalicek authored
...in collaboration with Uliana.
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Gregor Michalicek authored
For some numbers more than 10 digits were written out to inp.xml. But it turned out that starting with the 11th digit numerical noise becomes relevant so that the numbers became strange. It is surprising that we already have numerical noise in the 11th digit. I expected this to happen at digit 15 or so.
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- 29 Aug, 2016 3 commits
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Gregor Michalicek authored
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Daniel Wortmann authored
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Gregor Michalicek authored
Time reversal symmetry is exploited to increase the number of symmetry operations used for the generation of the Brillouin zone iff no inversion symmetry is present. So far the inverse of each symmetry operation was added, ignoring translation vectors. However, this could lead to further identity symmetry operations which caused problems as this matrix has to be excluded for several code parts. The fix was developed in collaboration with D. Wortmann.
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