- 02 May, 2016 1 commit
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Gregor Michalicek authored
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- 29 Apr, 2016 13 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
The enpara file with integer energy parameters is now generated iff inpgen is invoked with the command line flag "-genEnpara"
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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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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 28 Apr, 2016 9 commits
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Markus Betzinger authored
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Markus Betzinger authored
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Gregor Michalicek authored
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Gregor Michalicek authored
With this commit the file FleurInputSchema.xsd is created whenever a new inp.xml file is generated. Note that the recipe for changing the Schema file is found as a comment in io/xml/dropInputSchema.c.
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Daniel Wortmann authored
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Gregor Michalicek authored
Besides the conventional input, the new inpgen now also generates an inp.xml file containing all required data to start a calculation. The commit also includes additional command line parameters for inpgen: "-explicit": This writes k-points, symmetry operations, and the Bravais matrix explicitly into the inp.xml file. "-noXML": This switches of the generation of the inp.xml file.
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Daniel Wortmann authored
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Daniel Wortmann authored
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Markus Betzinger authored
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- 27 Apr, 2016 17 commits
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Gregor Michalicek authored
This commit introduces the new chkmt.f90. Besides some exceptions this new routine should yield the same results as the old one. With a runtime scaling of O(N_atoms) it overcomes the bad O(N_atoms^4) scaling of the old pendant.
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Daniel Wortmann authored
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Daniel Wortmann authored
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Markus Betzinger authored
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Markus Betzinger 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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Gregor Michalicek authored
Array enpara%evac0 was not allocated. None of the enpara arrays were deallocated.
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Daniel Wortmann authored
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Daniel Wortmann authored
This is now included in the eig-file, hence two new routines in eig66_io have been created.
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Gregor Michalicek authored
Some preparations for the coming xml input file + bugfix for wrong determination of number of core states This commit fixes a bug that lead to a wrong number of core states in the inp file. Since this bugfix was already available in another fleur version that includes the coming xml input. Some preparations for this input are also introduced at this point.
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Markus Betzinger authored
Wrong dimension of array kvec.
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Markus Betzinger authored
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Markus Betzinger authored
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Markus Betzinger authored
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Markus Betzinger authored
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