- 27 Jul, 2016 1 commit
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Gregor Michalicek authored
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- 30 Jun, 2016 1 commit
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Gregor Michalicek authored
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- 29 Jun, 2016 1 commit
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Gregor Michalicek authored
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- 23 Jun, 2016 2 commits
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Gregor Michalicek authored
Also in this commit: Set the default vacuum energy parameter to -0.25 Htr. It was -0.1 Htr at some places. The default value is now stored in constants.f.
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Gregor Michalicek authored
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- 22 Jun, 2016 1 commit
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Gregor Michalicek authored
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- 21 Jun, 2016 2 commits
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Gregor Michalicek authored
I use this variable to write out the comment from the input file to out.xml.
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Daniel Wortmann authored
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- 02 Jun, 2016 1 commit
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Gregor Michalicek authored
Note that there are still some known issues: 1. Possibly incorrect data for energy parameters, LOs 2. Incomplete data: electron configuration, comment 3. Not neccessarily explicit data: Bravais matrix
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- 19 May, 2016 1 commit
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Gregor Michalicek authored
Note that there are still bugs.
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- 17 May, 2016 1 commit
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Gregor Michalicek authored
The correction implies a notification to the user.
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- 12 May, 2016 1 commit
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Gustav Bihlmayer authored
for centered lattices in atom_sym.f. If generators were given, atomid() was wrong - corrected also in atom_sym.f. Some formatting of output improved in atom_input.f, inpgen.f90, symproperties.f, and set_inp.f90. Calculation of bbmat fixed in setab.f.
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- 29 Apr, 2016 2 commits
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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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- 28 Apr, 2016 2 commits
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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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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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- 27 Apr, 2016 1 commit
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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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- 26 Apr, 2016 2 commits
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Gregor Michalicek authored
This is a fix to make inpgen compileable with stringent compiler options, i.e., "-check uninit -check pointers"
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Markus Betzinger authored
Based on v0.26 hybrid branch
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