- 04 Aug, 2017 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
Changes to mapping of k-points for transformation. Still not running as mapatom is not called before gen_bz.
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- 18 Jul, 2017 1 commit
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Daniel Wortmann authored
Now fleur.F90 calls a subroutine that does most of the hybrid stuff. In eigen.F90 only the non-local potential is added to the Hamiltonian
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- 11 Jul, 2017 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
Introduced module types_rcmat with a general type for real/complex matrices Introduced general IO for these matrices
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- 10 Jul, 2017 1 commit
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Gregor Michalicek authored
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- 05 Jul, 2017 1 commit
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Gregor Michalicek authored
valgrind reports that some uninitialized bytes are in a buffer to be written out to cdn.hdf. The bytes surely are in that part of the buffer that does not contain relevant data. To me The reported line for the error source is the close operation for the file. Therefore it is not clear whether this originates from fleur or from HDF5. I can only identify that this appeared while writing out the stars. Therefore I initialized every associated array that did not seem to be initialized before setting the relevant elements to certain values. I had to start valgrind with --num-callers=25 to see at least the fleur context for the reported missing initializations.
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- 04 Jul, 2017 1 commit
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Gregor Michalicek authored
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- 03 Jul, 2017 2 commits
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Gregor Michalicek authored
This should not really be relevant. But I do everything my master valgrind tells me.
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Gregor Michalicek authored
These initializations are relevant for the old inp file if no enpara file is used.
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- 01 Jul, 2017 1 commit
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Gregor Michalicek authored
This commit is the first of probably several similar commits that adds missing initializations found by valgrind. Special thanks for this commit go to Aristid Breitkreuz and Christoph Dittmann who pushed me to trying out valgrind.
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- 27 Jun, 2017 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 26 Jun, 2017 1 commit
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Daniel Wortmann authored
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- 19 Jun, 2017 1 commit
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Gregor Michalicek authored
The problem was that due to the removal of the CPP_APW compiler switch there was no direct way to determine whether the APW codepath should be used.
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- 12 Jun, 2017 1 commit
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Gregor Michalicek authored
* The implicit assumption that the gamma point is the first k point was eliminated. * The opening of the kpts file to determine the number of k points in the full BZ was eliminated (It is not yet tested if the new approach always works). * Some variables have been removed, some have been renamed. * Some debugging code has been removed. * An error message was improved.
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- 08 Jun, 2017 1 commit
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Daniel Wortmann authored
a) fixed CuDOSXML test b) made compile with PGI c) change testscript to work without "do"
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- 04 May, 2017 1 commit
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Daniel Wortmann authored
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- 01 May, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 27 Apr, 2017 1 commit
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Gregor Michalicek authored
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- 13 Apr, 2017 1 commit
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Gregor Michalicek authored
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- 12 Apr, 2017 1 commit
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Gregor Michalicek authored
- Relaxation of atom positions now works as it should. - The code also becomes clearer.
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- 07 Apr, 2017 1 commit
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Gregor Michalicek authored
- Relaxation of atom positions should work now, but it is not yet beautiful. -> An unnecessary additional step function is store in cdn.hdf in this case.
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- 24 Mar, 2017 1 commit
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Daniel Wortmann authored
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- 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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