- 11 Jun, 2018 2 commits
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Miriam Hinzen authored
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Miriam Hinzen authored
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- 08 Jun, 2018 9 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
Note: The generated k-point mesh is either specified in the input file for inpgen or a dumb default that is not adapted to the actual shape of the unit cell or a possible number of k points specified in the input file for inpgen.
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Gregor Michalicek authored
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Miriam Hinzen authored
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Gregor Michalicek 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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- 07 Jun, 2018 7 commits
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Miriam Hinzen authored
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Miriam Hinzen authored
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Miriam Hinzen authored
The preconditioner already improves the convergence of Cu and Fe files, but the starting distance is higher than for the older fleur version and tests run up to test 7 only (does not fail, but hangs).
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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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- 06 Jun, 2018 6 commits
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Miriam Hinzen authored
in potden: introduce subroutines SpinsToChargeAndMagnetisation and ChargeAndMagnetisationToSpins Writing preconditioned quantities to files is now substituted by passing types. This changes a lot.
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Miriam Hinzen authored
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Gregor Michalicek authored
...together with Miriam Hinzen.
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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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- 05 Jun, 2018 8 commits
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Miriam Hinzen authored
With this bugfix my preconditioner input files should work again.
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Daniel Wortmann authored
Bugfixes for LO part of Hamiltonian setup. Was broken for multiple atoms with LOs and inversion symmetry... (cherry picked from commit 87f4143a)
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Miriam Hinzen authored
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Gregor Michalicek authored
...by turning chase_eig_id into a module variable
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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
Bugfixes for LO part of Hamiltonian setup. Was broken for multiple atoms with LOs and inversion symmetry...
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- 04 Jun, 2018 8 commits
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Miriam Hinzen authored
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Gregor Michalicek authored
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Gregor Michalicek authored
...together with Miriam Hinzen.
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Gregor Michalicek authored
...together with Miriam Hinzen. ChASE now works in fleur_MPI with a single MPI process and without storage of the eigenvectors of the previous iteration.
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Daniel Wortmann authored
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Daniel Wortmann authored
inputSchema.h is no longer in git. Instead it is generated on the fly from cmake out of FleurInputSchema.xsd.
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Miriam Hinzen authored
At the moment this variable is without function. Later it will be used as a switch between the Yukawa and Coulomb cases in the potential generation. Since the preconditioning parameter is now stored in the input file and since both the Coulomb and Yukawa potentials are generated in a calculation with preconditioner, the switch cannot simply be based on the value of the preconditioning parameter. This is quite ugly and we might want to change this somehow later.
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Uliana Alekseeva authored
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