- 09 Dec, 2019 1 commit
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Micael Oliveira authored
Bugfix to the Ewald2D for large slabs. See merge request !714
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- 04 Dec, 2019 1 commit
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Micael Oliveira authored
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- 03 Dec, 2019 2 commits
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Nicolas Tancogne-Dejean authored
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Micael Oliveira authored
SG15 pseudo set should not be marked as experimental. This had already been done in 076714cdut was unintentionally reverted, probably during a merge conflict originating from b9dd0f66.
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- 20 Nov, 2019 2 commits
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Martin Lueders authored
further bug fixes relating to Si problem. See merge request !694
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Martin Lueders authored
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- 19 Nov, 2019 1 commit
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Martin Lueders authored
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- 13 Nov, 2019 3 commits
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Nicolas Tancogne-Dejean authored
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Nicolas Tancogne-Dejean authored
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Martin Lueders authored
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- 12 Nov, 2019 5 commits
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Martin Lueders authored
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Martin Lueders authored
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Nicolas Tancogne-Dejean authored
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Martin Lueders authored
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Martin Lueders authored
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- 15 Oct, 2019 2 commits
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Martin Lueders authored
Bug fix: some norms were badly handled in the implicit RK propagators. See merge request !665
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Alberto Castro authored
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- 21 Aug, 2019 6 commits
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Micael Oliveira authored
Hotfix magnus See merge request !655
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Micael Oliveira authored
Fix for parsing some non-standard(?) UPF2 and QSO files See merge request !635
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Xavier Andrade authored
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Xavier Andrade authored
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Xavier Andrade authored
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Micael Oliveira authored
Rename family_is_mgga variable to family_is_mgga_with_exc in propagator_init for consistency, as that's what is actually passed to the routine.
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- 20 Aug, 2019 5 commits
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Micael Oliveira authored
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Micael Oliveira authored
The terms were incorrect and the code assumed that when calling hamiltonian_apply the result was added to hpsi. With these changes I'm able to obtain a stable propagation with the Magnus propagator.
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Micael Oliveira authored
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Micael Oliveira authored
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Micael Oliveira authored
The interpolation in the Magnus propagator is to compute the time dependent terms of the Kohn-Sham potential, no to update the hamiltonian! This bug was introduce in 087deac5.
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- 06 Aug, 2019 1 commit
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Micael Oliveira authored
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- 05 Aug, 2019 1 commit
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Micael Oliveira authored
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- 02 Aug, 2019 2 commits
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Micael Oliveira authored
Workaround for a problem with ifort 2018.1 and OpenMP. See merge request !637
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Micael Oliveira authored
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- 26 Jul, 2019 1 commit
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Micael Oliveira authored
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- 25 Jul, 2019 1 commit
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Micael Oliveira authored
The Ewald long-range for 2D was leading to NaN for energy or forces for thick slabs. See merge request !632
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- 24 Jul, 2019 1 commit
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Nicolas Tancogne-Dejean authored
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- 17 Jul, 2019 4 commits
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Martin Lueders authored
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Martin Lueders authored
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Martin Lueders authored
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Martin Lueders authored
Hotfix unoccc output See merge request !628
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- 16 Jul, 2019 1 commit
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Nicolas Tancogne-Dejean authored
The variable OutputDuringSCF was not used for unocc calculations, unlike what the documentation was saying.
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