- 21 Jun, 2016 1 commit
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Daniel Wortmann authored
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- 16 Jun, 2016 2 commits
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Gregor Michalicek authored
Note: This is not yet tested.
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Daniel Wortmann authored
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- 15 Jun, 2016 1 commit
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Gregor Michalicek authored
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- 14 Jun, 2016 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Also: layout improvements for timings in out.xml
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- 13 Jun, 2016 1 commit
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Gregor Michalicek authored
Note: The timings are still buggy: 1. They are not yet reset in each iteration 2. The timers should have other names.
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- 10 Jun, 2016 4 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Note: The output for valenceDensity, valenceCharges, and allElectronCharges is preliminary. It does not look nice in out.xml. The date should be collected in the routines to enable a nicer output at a different place.
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Daniel Wortmann authored
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Gregor Michalicek authored
Also in this commit: Enabled output of program version to out.xml.
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- 09 Jun, 2016 4 commits
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Gregor Michalicek authored
Also in this commit: small bug fixes for core states output and introduction of valenceDensity hierarchy layer in out.xml.
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Daniel Wortmann authored
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Daniel Wortmann authored
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Gregor Michalicek authored
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- 07 Jun, 2016 1 commit
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Gregor Michalicek authored
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- 06 Jun, 2016 1 commit
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Gregor Michalicek authored
Also in this commit: Improved layout for out.xml output of total energy contributions.
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- 03 Jun, 2016 1 commit
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Gregor Michalicek authored
Note: This commit also introduces formatted output to out.xml. It is not yet complete and not yet fully used for the small test output of total energy contributions in this commit.
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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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- 01 Jun, 2016 1 commit
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Gregor Michalicek authored
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- 31 May, 2016 1 commit
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Gregor Michalicek authored
This commit also provides helper routines to write out data into out.xml. Nothing is tested yet. The routines might be horribly wrong.
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- 25 May, 2016 1 commit
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Gregor Michalicek authored
Note that there are still bugs.
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- 20 May, 2016 1 commit
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Daniel Wortmann authored
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- 19 May, 2016 2 commits
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Gregor Michalicek authored
Note that there are still bugs.
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Daniel Wortmann authored
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- 13 May, 2016 2 commits
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Gustav Bihlmayer authored
from stden (t) and cdngen (f) to allow calculating starting densities for atoms without core states.
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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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- 27 Apr, 2016 3 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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Markus Betzinger authored
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- 26 Apr, 2016 1 commit
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Markus Betzinger authored
Based on v0.26 hybrid branch
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