- 08 Nov, 2018 1 commit
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Gregor Michalicek authored
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- 20 Sep, 2018 1 commit
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Daniel Wortmann authored
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- 08 Jun, 2018 1 commit
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Gregor Michalicek authored
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- 30 May, 2018 1 commit
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Miriam Hinzen authored
I added preconditioning_param in the SCFLoopType in inp.xml as an optional parameter with default value 0.0. It does not appear in the old input file. Tests: a) generation of input file with default value; b) using this input file; c) using an inp.xml file with erased parameter; d) ctest. All tests (except ctests that currently also failed without this change) were OK.
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- 17 May, 2018 1 commit
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Gregor Michalicek authored
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- 15 May, 2018 1 commit
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Gregor Michalicek authored
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- 08 May, 2018 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
...not tested at the moment.
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- 24 Apr, 2018 1 commit
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Daniel Wortmann authored
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- 23 Apr, 2018 1 commit
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Daniel Wortmann authored
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- 05 Apr, 2018 1 commit
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Daniel Wortmann authored
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- 03 Apr, 2018 1 commit
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Daniel Wortmann authored
Removed jij data-type, added first implementation of further force-theorem modes, these lack tests&support in xml-shema
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- 29 Mar, 2018 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
Changed layout of types, added first implementation of forcetheorem-type for MAE (test still missing)
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- 28 Mar, 2018 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
DMI calculations.
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- 24 Nov, 2017 1 commit
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Gregor Michalicek authored
...as suggested by Bernd + Stefan ...also in this commit: Some minor cleanup
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- 23 Oct, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
This commit introduces general LDA+U parameters (for mixing) to the inp.xml file.
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- 22 Sep, 2017 1 commit
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Gregor Michalicek authored
The k point density can now be defined by specifying denX, denY, denZ parameters in the &kpts line.
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- 18 Sep, 2017 1 commit
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Daniel Wortmann authored
-removing of variable icorr, use of member-functions instead -removal of icorrkeys module -removal of hybridmix module -cleanup at several places
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- 22 Aug, 2017 1 commit
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Gregor Michalicek authored
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- 14 Aug, 2017 1 commit
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Gregor Michalicek authored
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- 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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- 04 Aug, 2017 1 commit
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Daniel Wortmann authored
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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
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- 13 Jul, 2017 1 commit
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Gregor Michalicek authored
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- 04 May, 2017 1 commit
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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 Feb, 2017 1 commit
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Gregor Michalicek authored
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- 19 Jan, 2017 1 commit
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Gregor Michalicek authored
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- 17 Jan, 2017 3 commits
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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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- 08 Dec, 2016 1 commit
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Gregor Michalicek authored
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- 30 Aug, 2016 1 commit
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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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