- 15 Mar, 2017 1 commit
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Gregor Michalicek authored
The elimination of the wkf2 file for cdn_hdf calculations is not yet part of this commit.
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- 13 Mar, 2017 1 commit
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Gregor Michalicek authored
...hope it doesn't break anything. HDF5 replacement of stars file is not yet implemented.
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- 07 Mar, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
...relevant if many stars are used.
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- 02 Mar, 2017 2 commits
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Gregor Michalicek authored
Also in this commit: Fixed a few problems due to the last commit introducing init/checks.F90. There are still problems remaining. The code does not compile at the moment.
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Daniel Wortmann authored
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- 01 Mar, 2017 1 commit
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Daniel Wortmann authored
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- 15 Feb, 2017 1 commit
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Daniel Wortmann authored
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- 14 Feb, 2017 1 commit
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Daniel Wortmann authored
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- 13 Feb, 2017 1 commit
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Daniel Wortmann authored
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- 09 Feb, 2017 2 commits
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Daniel Wortmann authored
eig-file/data IO is broken and hence the version is not useful yet.
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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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- 17 Jan, 2017 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
removed: weight, natd, nkpts,nkptd
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- 14 Dec, 2016 1 commit
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Gregor Michalicek authored
At some places input files for the input file generator lead to "output conversion errors" in the debug version of inpgen, i.e., instead of numbers something like *** was written out. This happened if the input contained too many atoms or the unit cell was too long in one of the dimensions. I added a few digits to the output at the respective places to overcome this problem.
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- 13 Dec, 2016 1 commit
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Gregor Michalicek authored
For large unit cells it could happen that an invalid k-point mesh was generated. This is now corrected in terms of a postprocessing step in init/divi.f. I hope this does not damage anything.
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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 2 commits
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Gregor Michalicek authored
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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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- 18 Oct, 2016 1 commit
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Gregor Michalicek authored
...and a small initialization in init/inped.F90.
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- 07 Oct, 2016 1 commit
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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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- 26 Sep, 2016 1 commit
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Daniel Wortmann authored
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- 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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- 30 Aug, 2016 2 commits
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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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- 29 Aug, 2016 1 commit
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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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- 23 Aug, 2016 2 commits
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Gregor Michalicek authored
This fixes nothing.
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Gregor Michalicek authored
I don't know whether I fixed this in the right code section or if another code section would have been more appropriate.
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- 19 Aug, 2016 1 commit
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Gregor Michalicek authored
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- 12 Aug, 2016 2 commits
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Gregor Michalicek authored
This could lead to a faulty internal default enpara.
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Gregor Michalicek authored
The missing initialization resulted in a failure in the PTO-SOC test when debug options were used in the compile process.
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- 26 Jul, 2016 1 commit
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Gregor Michalicek authored
Tests added: CuBandXML, CuDOSXML. CuDOSXML does not yet pass.
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