- 30 Nov, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
CwannXML test still does not work. But the results are very near to the target.
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- 29 Nov, 2017 1 commit
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Gregor Michalicek authored
...still buggy and very incomplete. The new test does not pass yet but it might already work.
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- 28 Nov, 2017 1 commit
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Gregor Michalicek authored
Two changes: 1. Specify Wannier90 1.2 in the wann_inp file. 2. Adapt some array copy to the actual dimensions. ...this was a problem in the debug version.
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- 24 Nov, 2017 1 commit
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P.Buhl authored
get wann_setup interface working for wannier 1.1/2 and 2.0 with wan90version input in the most brutal way by copying the wann_postproc_setup again and adjusting the interface
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- 23 Nov, 2017 4 commits
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P.Buhl authored
add old commit from frank treating problem: Included lmax into the argument lists of wann_mmk0_sph.f and wann_mmk0_updown_sph.f. Use lmax(n) instead of lmaxd to restrict angular momentum summations. Without this bugfix sometimes NAN pops up in the rspauli.1 file if there is more than one atom type in the unit cell and the lmax of the various atom types are different
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P.Buhl authored
get updown working with updated wann_mmk0_updown_sph file from frank and avoiding some double allocations
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P.Buhl authored
fleur.F90 wannier call should put l_real=.false. also if l_soc is true; wannier.F allocations of zmat*%z_* should only be done one<- bug due to 110 spin loop
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P.Buhl authored
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- 19 Oct, 2017 1 commit
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Gregor Michalicek authored
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- 06 Sep, 2017 1 commit
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Daniel Wortmann authored
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- 24 Aug, 2017 1 commit
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Gregor Michalicek authored
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- 22 Aug, 2017 1 commit
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Gregor Michalicek authored
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- 18 Aug, 2017 5 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: Some minor changes to error messages and some additional array allocations in wannier/wannier.F.
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Gregor Michalicek authored
As some parts of the Wannier code rely on JPHs modified Wannier90 libraries wannier4.a and wannier5.a I now differentiate between them and the official version. wannier4.a and wannier5.a are only needed for certain code parts.
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- 17 Aug, 2017 1 commit
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Gregor Michalicek authored
It looks like we are reaching testing/debugging phase.
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- 16 Aug, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Note: There is still some additional work required in fleur.F and maybe also in other files.
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- 15 Aug, 2017 1 commit
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Gregor Michalicek authored
In this commit there mainly are some adaptions to the new eigenvector I/O.
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- 11 Aug, 2017 1 commit
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Gregor Michalicek authored
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- 10 Aug, 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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- 09 Aug, 2017 4 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Note: The Wannier code is not yet connected to the main code
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Gregor Michalicek authored
It is needed for the Wannier code.
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Gregor Michalicek authored
This is needed for the Wannier code and for GW.
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- 08 Aug, 2017 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
...I now reached linker error phase.
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Gregor Michalicek authored
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- 07 Aug, 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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- 04 Aug, 2017 3 commits
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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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- 03 Aug, 2017 1 commit
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Gregor Michalicek authored
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