- 29 Mar, 2017 1 commit
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Gregor Michalicek authored
This is surely still buggy. ...not as buggy as the last commit. ...There is light at the end of the tunnel.
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- 24 Mar, 2017 8 commits
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Gregor Michalicek authored
...still very buggy.
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
- if inp or inp.xml file is present take it and be happy - if both are present, give an error unless -xml option is given - if none is present stop (before opening files)
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ua741532 authored
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ua741532 authored
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- 23 Mar, 2017 2 commits
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Gregor Michalicek authored
There are still bugs. Probably many bugs.
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Gregor Michalicek authored
Also: Replaced the -dd command line switch bei -delden. This is done because there also is the -sd command line switch and densities should not be deleted by accident.
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- 22 Mar, 2017 4 commits
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Gregor Michalicek authored
The feature is used by invoking fleur with -hdf_cdn -dd a-b to delete all densities with index between a and b. Using -dd a only deletes density a. Note: The required space for the densities will not yet be given back to the system. The size of the file stays the same. A solution to this problem may be the usage of the tool h5repack. It should be available everywhere.
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Gregor Michalicek authored
- The time stamp is written when the wirst density entry for a given density index is written. - Also in this commit: write this time stamp out in if the info mode is used.
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 21 Mar, 2017 3 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
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Gregor Michalicek authored
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- 20 Mar, 2017 4 commits
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Gregor Michalicek authored
Note: At the moment the distance in the info mode is off by one iteration. Also in this commit: Added version info to cdn.hdf and pot.hdf
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Gregor Michalicek authored
The bug actually appeared because the Bravais matrix was not read in correctly. The scaling was applied in a wrong way. The bug affected the size of the MT radii. Therefore I first assumed that it was related to global/chkmt.f90. It was not. In fact, I wrote super code in global/chkmt.f90. :)
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 17 Mar, 2017 9 commits
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Gregor Michalicek authored
...this is very incomplete at the moment.
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Gregor Michalicek authored
The bug lead to wrong MT radii. I hope I fixed it at the right place.
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 16 Mar, 2017 9 commits
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Daniel Wortmann authored
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Gregor Michalicek authored
...I need the "info" for the info mode.
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Gregor Michalicek authored
...and get rid of wkf2 file in this case.
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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