- 13 May, 2016 1 commit
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Gregor Michalicek authored
For very simple test systems fleur can now use the inp.xml file as an input. Note, however, that the functionality is still very incomplete. Therefore, preliminary fleur has to be invoked with -xmlInput to make use of inp.xml. Besides the feature incompleteness it is expected that there are still some bugs in loading inp.xml. So far it is only tested for Si and Fe. For Fe a small deviation from the reference total energy is observed (0.03 mHtr), the magnetic moments are off by 0.003. The cause is yet unknown.
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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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- 11 May, 2016 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
If the internal default enpara file was used it could happen that index 3 of the qal array in eparas, line 125 was wrong. This can be tracked back to a missing initialization of enpara%skiplo. I now initialize this array in inpeig.f90 before default_enpara is called. The bug fix is in analogy to the initialization of skiplo in atom_input where an enpara file is generated by inpgen.
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- 10 May, 2016 2 commits
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Gustav Bihlmayer authored
the coordinate system) and noangles=f (scale the lattice vectors). The variable is passed from lattice2.f, where also settings for latsys='rho' have been updated.
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Gustav Bihlmayer authored
are now properly initialized.
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- 04 May, 2016 6 commits
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Gregor Michalicek authored
The bug was introduced by the earlier fixing of the spn index in the tuulo array: ae673d10
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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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- 03 May, 2016 3 commits
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Gregor Michalicek authored
In broyden.F90 sometimes the error floating invalid occured when extensive runtime checks were enabled. The error occurs in the line were the arrays sm and sm1 are subtracted from each other. The conjectured cause for this is that only a part of the arrays is really used. Their size is larger. The part that is not used is never initialized. So it may occur that subtracting the arrays from each other results in an invalid operation in the part of the array that is not used. We could not directly verify this conjecture. But reducing the subtraction to the used part seems to cure the problem. We did that and additionally initialized the local arrays to 0.0.
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Gregor Michalicek authored
starting density generation optional. Iff no enpara file was present this automatic enpara generation was triggered. It now only is triggered iff the command line switch "-genEnpara" is set. Otherwise there is a fallback to an internal main quantum numbers enpara file.
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Daniel Wortmann authored
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- 02 May, 2016 3 commits
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Gregor Michalicek authored
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Daniel Wortmann authored
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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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