- 08 Nov, 2017 3 commits
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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 5 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Daniel complained that valgrind complained. But that was not on my machine. Therefore I can only hope that this fixes the problem.
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Gregor Michalicek authored
The fixed bug was the ignoring of the ldaU XML element if the version number of the inp.xml file was not 0.29. For the NiO_ldauXML test this meant that no linear mixing was used for the density matrix. Please note that there are still slight differences between the results obtained with this version and the last release version. I changed the reference value for the total energy from -3191.9717 to -3191.9707.
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Gregor Michalicek authored
...there was a missing initialization if no cdn.hdf file was used.
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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 3 commits
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Gregor Michalicek authored
...not yet used.
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Gregor Michalicek authored
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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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- 27 Oct, 2017 3 commits
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Gregor Michalicek authored
...it is not yet read in.
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Gregor Michalicek authored
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Gregor Michalicek authored
Note: Two changes have been done in global/types.F90: 1. MERGE(jsp,4,l_noco) -> MERGE(4,jsp,l_noco) (I think the new code is correcter. This change is required) 2. Some dimension variable was replaced by stars%ng2. (Maybe this is not required and maybe the previous variable was more correct.)
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- 26 Oct, 2017 6 commits
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Gregor Michalicek authored
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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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Gregor Michalicek authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 25 Oct, 2017 3 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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- 24 Oct, 2017 1 commit
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Gregor Michalicek authored
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- 23 Oct, 2017 5 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
This commit introduces general LDA+U parameters (for mixing) to the inp.xml file.
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Daniel Wortmann authored
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Gregor Michalicek authored
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- 20 Oct, 2017 4 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
...also in this commit: global/constants.f -> global/constants.f90
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Gregor Michalicek authored
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- 19 Oct, 2017 5 commits
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Gregor Michalicek authored
Also in this commit: Removal of mpi/mpi_bc_pot.F90 as it is replaced by mpi/mpi_bc_potden.F90
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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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- 18 Oct, 2017 2 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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