- 15 Oct, 2019 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Recently an old subroutine to calculate spherical harmonics, harmonicsr, was replaced in the hybrid functionals code by the more commonly used ylm4 subroutine. It turns out that there is a case in which these subroutines yield differing results: The theta and phi angles in the routines are calculated from a vector that is passed to them. But at some places this vector has a length of 0.0. In ylm4 this leads to the assumption that the vector points in z direction. This leads to all m=0 Y_lm(theta,phi) having finite values. In the old subroutine a vanishing vector length lead to an averaging over all angles. For l=0, m=0 this is the same as in ylm4. But for all other l,m combinations the Y_lm(theta,phi) values vanish. In most cases these different behaviors are irrelevant. But there seem to be places where this leads to non-negligible differences in out-file values.
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- 14 Oct, 2019 1 commit
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Alexander Neukirchen authored
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- 08 Oct, 2019 1 commit
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Gregor Michalicek authored
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- 30 Sep, 2019 2 commits
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Matthias Redies authored
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Matthias Redies authored
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- 27 Sep, 2019 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
We may want to shift that output sometime in the future
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Matthias Redies authored
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- 26 Sep, 2019 5 commits
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Matthias Redies authored
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Matthias Redies authored
Source free merge See merge request fleur/fleur!32
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Alexander Neukirchen authored
This reverts commit 25868dd7
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Matthias Redies authored
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Matthias Redies authored
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- 25 Sep, 2019 10 commits
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Frank Freimuth authored
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Frank Freimuth authored
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Frank Freimuth authored
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Frank Freimuth authored
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Frank Freimuth authored
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Gregor Michalicek authored
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Gregor Michalicek authored
(in the same way as the previous two commits)
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Gregor Michalicek authored
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Gregor Michalicek authored
...and some missing irrelevant additional initialization of hybrid%d_wgn2 in main/fleur_init.F90
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Frank Freimuth authored
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- 24 Sep, 2019 16 commits
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Robin Hilgers authored
Fullyfullynoco merge - Open new branch specific for plotting See merge request fleur/fleur!31
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Uliana Alekseeva authored
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Uliana Alekseeva authored
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Robin Hilgers authored
# Conflicts: # main/fleur.F90
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Robin Hilgers authored
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Robin Hilgers authored
iplot takes integers as input again See merge request fleur/fleur!30
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Alexander Neukirchen authored
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Robin Hilgers authored
This reverts commit 9ade4527
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Alexander Neukirchen authored
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Alexander Neukirchen authored
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https://iffgit.fz-juelich.de/fleur/fleurRobin Hilgers authored
Merge due to coworking on plotting function.
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Robin Hilgers authored
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Alexander Neukirchen authored
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Robin Hilgers authored
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Robin Hilgers authored
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