- 01 Oct, 2018 1 commit
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Miriam Hinzen authored
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- 28 Sep, 2018 1 commit
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Miriam Hinzen authored
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- 03 Jul, 2018 1 commit
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Gregor Michalicek authored
...it is used with the command line option -last_extra.
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- 11 Jun, 2018 1 commit
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Miriam Hinzen authored
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- 08 Jun, 2018 1 commit
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Miriam Hinzen authored
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- 07 Jun, 2018 1 commit
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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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- 06 Jun, 2018 1 commit
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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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- 28 Mar, 2018 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 27 Mar, 2018 1 commit
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Gregor Michalicek authored
...in optional/pldngen.f90 this has to be strongly polished.
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- 16 Mar, 2018 1 commit
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Gregor Michalicek authored
Note: This seems to have introduced some bugs. ...to be corrected soon.
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- 26 Jan, 2018 1 commit
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Gregor Michalicek authored
Replace broyden2 by broyden agein until the problem with continuous restart are understood and solved
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- 16 Jan, 2018 1 commit
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Gregor Michalicek authored
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- 12 Jan, 2018 1 commit
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Gregor Michalicek authored
This implies the reduction of required metric calls in the broyden code path from 4 to 2. This is now equivalent to the number of metric calls in the old broyden code path.
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- 11 Jan, 2018 1 commit
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Gregor Michalicek authored
This is not yet fully functional and not yet activated in the code. To activate it the broyden call in "mix" has to be replaced by a broyden2 call.
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- 13 Nov, 2017 1 commit
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Gregor Michalicek authored
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- 10 Nov, 2017 2 commits
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Gregor Michalicek authored
...this surely is not yet the final version.
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Gregor Michalicek authored
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- 08 Nov, 2017 4 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
..also in this commit: slight cleanup in mix/metric.f90
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- 06 Nov, 2017 1 commit
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Gregor Michalicek authored
Note: Also in this commit: 1. Changed test values in NiO_ldauXML test since now the broyden files get deleted when a new density matrix is generated 2. The NiO_ldau test should not work any more since linear mixing for the density matrix is removed for the old inp file. (It is not specified in the n_mmp_mat file any more)
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- 02 Nov, 2017 1 commit
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Gregor Michalicek authored
I don't know whether there was a problem due to the absence of this code.
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- 26 Oct, 2017 2 commits
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Gregor Michalicek authored
Note: The NiO_ldau and NiO_ldauXML tests had to be adapted to this new behavior of the code. The new behavior is reasonable.
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Gregor Michalicek authored
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- 23 Oct, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 20 Oct, 2017 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Up to now this is only a partial solution. There is still reading of the n_mmp_mat file in the SCF loop to read in the optional mixing parameters.
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Gregor Michalicek authored
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- 18 Oct, 2017 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
I couldn't identify the original bug so I did some major changes and now everything is different. There still is a problem but it is different now.
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Gregor Michalicek authored
Note: This seems to break the LDA+U part. I commit it at this point to get it on a computer with Valgrind available.
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- 16 Oct, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 06 Oct, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 18 Sep, 2017 1 commit
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Daniel Wortmann authored
-removing of variable icorr, use of member-functions instead -removal of icorrkeys module -removal of hybridmix module -cleanup at several places
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- 06 Sep, 2017 1 commit
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Daniel Wortmann authored
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