- 14 Jun, 2018 4 commits
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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
At present only the special case of a Gamma-point calculation is treated.
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- 13 Jun, 2018 5 commits
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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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Daniel Wortmann authored
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- 12 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
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Gregor Michalicek authored
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Gregor Michalicek authored
This seems to be required for mpi based eigenvector IO.
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Gregor Michalicek authored
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Gregor Michalicek authored
I already commented this out in commit 415885af. I don't know who commented it in again, but the problem with this parallelization is not solved. With ifort 18 I obtain for the CuBulkXML test with this parallelization a qlmp(0,0,1) of (1.490549732270697E+307,-2.695127599127286E-033). Without the parallelization it looks okay: (0.990659014383078,-2.695127599127286E-033). It may be that only the 0,0,1 element is affected. But this should be checked before the parallelization is commented in again.
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 11 Jun, 2018 12 commits
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Gregor Michalicek authored
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Miriam Hinzen authored
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Gregor Michalicek authored
...only slightly tested.
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Miriam Hinzen authored
Merge branch kerker into develop See merge request fleur/fleur!6
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Miriam Hinzen authored
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Miriam Hinzen authored
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Gregor Michalicek authored
...somehow this breaks certain tests. Cause is not yet known.
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Gregor Michalicek authored
This time: Removal of unused variables for obsolete energy parameter storage.
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Gregor Michalicek authored
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Gregor Michalicek authored
I removed some stuff related to DOS storage.
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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 1 commit
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Miriam Hinzen authored
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