- 07 Dec, 2018 1 commit
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Daniel Wortmann authored
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- 12 Jun, 2018 1 commit
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Daniel Wortmann authored
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- 16 Mar, 2018 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
Note: This seems to have introduced some bugs. ...to be corrected soon.
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- 14 Feb, 2018 1 commit
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Gregor Michalicek authored
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- 17 Jan, 2018 1 commit
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Gregor Michalicek authored
The continuous restartability still does not seem to work correctly.
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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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- 14 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 2 commits
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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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- 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 2 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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- 04 Aug, 2017 1 commit
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Daniel Wortmann authored
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- 19 Jul, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 12 Jul, 2017 1 commit
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Gregor Michalicek authored
This is not yet tested.
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- 11 Jul, 2017 1 commit
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Daniel Wortmann authored
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- 03 Jul, 2017 1 commit
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Daniel Wortmann authored
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- 13 Feb, 2017 2 commits
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Gregor Michalicek authored
This is to make it usable for situations where ufft is not the step function. Christian has such situations. Also corrected the documentation in convol.
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Daniel Wortmann authored
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- 17 Jan, 2017 1 commit
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Daniel Wortmann authored
removed: weight, natd, nkpts,nkptd
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- 16 Nov, 2016 1 commit
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Daniel Wortmann authored
configure.sh script is doing part of the job now more details should be found in README (later :-) )
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- 29 Jun, 2016 1 commit
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Gregor Michalicek authored
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- 02 Jun, 2016 1 commit
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Gustav Bihlmayer authored
changed phas(n) in spgrot.f to cc. Use cc of pgfft in pwden.F90, partially in fft(3,2)d(xc).f90, and of phas in cdnovlp.F90. Introduce complex phase & derived variables in q_int_sl.f90, hsint.F90, vacfun.f90, potdis.f90. Initializations in strgn.f90, real arguments for dot_product() in pwint(_sl).f90 & phasy1.f90. Stop message in rw_symfile.f changed to 'complex phases not fully tested'.
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- 03 May, 2016 1 commit
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Gregor Michalicek authored
In broyden.F90 sometimes the error floating invalid occured when extensive runtime checks were enabled. The error occurs in the line were the arrays sm and sm1 are subtracted from each other. The conjectured cause for this is that only a part of the arrays is really used. Their size is larger. The part that is not used is never initialized. So it may occur that subtracting the arrays from each other results in an invalid operation in the part of the array that is not used. We could not directly verify this conjecture. But reducing the subtraction to the used part seems to cure the problem. We did that and additionally initialized the local arrays to 0.0.
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- 29 Apr, 2016 1 commit
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Daniel Wortmann authored
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- 26 Apr, 2016 1 commit
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Markus Betzinger authored
Based on v0.26 hybrid branch
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