- 11 Aug, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
It can now be specified according to the following example: &atom element="Na" id=11.1 name="mySodium" /
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- 27 Jul, 2017 1 commit
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Gregor Michalicek authored
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- 25 Jul, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 24 Jul, 2017 1 commit
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Gregor Michalicek authored
This is the first step to enable the parallelization for parts of this code as it is provided by Uliana.
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- 12 Jul, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
This is not yet tested.
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- 10 Jul, 2017 1 commit
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Gregor Michalicek authored
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- 09 Jul, 2017 1 commit
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Gregor Michalicek authored
Due to the elimination of variables some statements appeared redundantly. I removed them.
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- 03 Jul, 2017 2 commits
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Gregor Michalicek authored
valgrind complained.
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Gregor Michalicek authored
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- 01 Jul, 2017 2 commits
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Gregor Michalicek authored
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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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- 19 Jun, 2017 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 14 Jun, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
This is done to make gen_bz work with the XML code path.
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- 04 May, 2017 1 commit
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Daniel Wortmann authored
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- 03 May, 2017 1 commit
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Daniel Wortmann authored
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- 02 May, 2017 1 commit
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Gregor Michalicek authored
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- 01 May, 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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- 13 Feb, 2017 1 commit
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Daniel Wortmann authored
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- 10 Feb, 2017 1 commit
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Gregor Michalicek authored
Now the attribute minDistance is read in from the input file into the variable input%minDistance. By default this variable is 0.0 but it can be set to finite values in the inp.xml file. It is supposed to be an additional optional convergence criterion to stop calculations when they are converged.
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- 19 Jan, 2017 1 commit
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Gregor Michalicek authored
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- 18 Jan, 2017 2 commits
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Daniel Wortmann authored
qpw_to_nmt. This variable should be added to xml-Schema!
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Gregor Michalicek authored
...this was due to one of the last commits.
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- 17 Jan, 2017 4 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
...it was broken after the last commit. Don't know if it can be trusted at the moment.
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Daniel Wortmann authored
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Daniel Wortmann authored
removed: weight, natd, nkpts,nkptd
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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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- 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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- 31 Aug, 2016 1 commit
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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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- 29 Aug, 2016 1 commit
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Gregor Michalicek authored
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- 03 Aug, 2016 1 commit
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Gregor Michalicek authored
...after some small changes in r_inpXML.
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