Symmetrization of the occupation matrices
Description
Symmetrization of the occupation matrices for DFT+U with k-point symmetries.
In order to get good results for DFT+U calculations with k-point symmetries, it is important to symmetrize the density matrix. For spherical harmonics, this is easily done as a rotated spherical harmonics is a linear combination of the spherical harmonics.
The code ow automatically symmetrizes the occupation matrices if k-point symmetries or density symmetrization are activated.
News snippet
Symmetrization of the occupation matrices for DFT+U with k-point symmetries.
Checklist
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I have checked that my code follows the Octopus coding standards -
I have added tests for all the new features added in this request.
Merge request reports
Activity
changed milestone to %15.0
added Core label
assigned to @nicolastd
@martin.lueders Here comes a merge request for symmetrizing the occupation matrix of DFT+U. It turns out that while for NiO this is not so important, for trigonal materials like bulk Te, this is very important. Do you think you could review it?
added 86 commits
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fa16cf20...519d37a8 - 84 commits from branch
main - 773463cb - Symmetrization of the occupation matrices
- 7a34a8a8 - Update tolerances.
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fa16cf20...519d37a8 - 84 commits from branch
added 77 commits
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7a34a8a8...4856c7cd - 75 commits from branch
main - 5fdb33a8 - Symmetrization of the occupation matrices
- a59b26b4 - Update tolerances.
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7a34a8a8...4856c7cd - 75 commits from branch
added 2 commits
requested review from @martin.lueders
