- 07 Apr, 2021 1 commit
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Henning Janssen authored
The input density is broadcast at the beginning of an iteration. For this reason we need to broadcast the changed_elements switch in checkMMPmat to consistently reset the mixing_history if needed
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- 06 Apr, 2021 2 commits
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Matthias Redies authored
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Henning Janssen authored
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- 05 Apr, 2021 1 commit
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Gregor Michalicek authored
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- 03 Apr, 2021 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 01 Apr, 2021 5 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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Gregor Michalicek authored
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Gregor Michalicek authored
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- 29 Mar, 2021 16 commits
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Matthias Redies authored
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Matthias Redies authored
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Matthias Redies authored
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Matthias Redies authored
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Henning Janssen authored
Fix for LDA+U linear mixing. I made a mistake when fixing #439. Switched the signs in the wrong place
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Henning Janssen authored
I encountered a Problem where setting small negative diagonal elements back to 0 lead to much worse convergence (100 instead of 20). Now the mixing_history is erased if we encounter a value out of the allowed bounds (Only if the density matrix is in the mixer and not mixed linearly)
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Matthias Redies authored
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Gregor Michalicek authored
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Matthias Redies authored
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Matthias Redies authored
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Matthias Redies authored
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Matthias Redies authored
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Matthias Redies authored
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Matthias Redies authored
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Matthias Redies authored
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Matthias Redies authored
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- 28 Mar, 2021 2 commits
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Gregor Michalicek authored
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Uliana Alekseeva authored
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- 27 Mar, 2021 1 commit
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Gregor Michalicek authored
...as requested by Christoph
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- 26 Mar, 2021 10 commits
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Henning Janssen authored
Remove -1 for y spin offdiagonal component in greensfunction code since it was seemingly fixed by the noco changes :)
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Henning Janssen authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Gregor Michalicek authored
(...probably still not there, but much better)
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Matthias Redies authored
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Henning Janssen authored
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Henning Janssen authored
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Henning Janssen authored
Add version checks for new optional input parameters (Otherwise even checking if an element is there will result in a invalid xpath error)
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Matthias Redies authored
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