Fix and improvement of the Slater potential
Description
Fix some problems with the Slater potential and improve the numerical stability for the case of singular matrices. This implies a local rotation to the frame for which the spin-density matrix is singular, and to solve the Sylvester equation in the local frame, and to set the last, undefined, component of the exchange potential to zero.
News snippet
Fix some problems with the Slater potential and improve the numerical stability for the case of singular matrices.
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 %10.0
added Bug label
Codecov Report
Merging #943 into hotfix-10.1 will increase coverage by
0.03%. The diff coverage is91.78%.@@ Coverage Diff @@ ## hotfix-10.1 #943 +/- ## =============================================== + Coverage 70.95% 70.98% +0.03% =============================================== Files 506 506 Lines 96741 96800 +59 =============================================== + Hits 68641 68714 +73 + Misses 28100 28086 -14Impacted Files Coverage Δ src/species/ps_hgh.F90 85.32% <0.00%> (ø)src/system/v_ks.F90 85.11% <87.09%> (+0.25%)
src/system/xc_slater_inc.F90 89.03% <97.56%> (+20.77%)src/td/td.F90 74.40% <0.00%> (-1.19%)
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Δ = absolute <relative> (impact),ø = not affected,? = missing dataPowered by Codecov. Last update 447d20f...4c13ed4. Read the comment docs.Edited by Codecovassigned to @micael.oliveira
@nicolastd Might be a good idea to add a test that covers this.
- Resolved by Nicolas Tancogne-Dejean
@micael.oliveira The problem is to find a system which runs fast and has noncollinear magnetism. This rules out 1D systems and makes difficult to find such a test case. If you have a good idea, let me know.
- Last reply by Nicolas Tancogne-Dejean
added 14 commits
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2b9ccc01...51530ab7 - 11 commits from branch
release-10.0 - 0bd322e7 - Fix off-diagonal components of the Slater potential.
- 6fd9a9a8 - In the case of a singular spin-density matrix, we only add to the potential...
- e3710a37 - Minor fixes and adding a test.
Toggle commit list-
2b9ccc01...51530ab7 - 11 commits from branch
added 12 commits
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c9d89982...3235aa21 - 10 commits from branch
release-10.0 - ea0cdd4e - Adding a test for the Slater potential
- f3e329fe - Merge branch 'release-10.0' into bugfix_slater2
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c9d89982...3235aa21 - 10 commits from branch
changed milestone to %10.1
added 1 commit
- 0d248b07 - Treating the case of singular matrices in a better and more robbust way.
added 33 commits
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0d248b07...447d20f2 - 32 commits from branch
hotfix-10.1 - 8d7b70c9 - Merging with hotfix-10.1.
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0d248b07...447d20f2 - 32 commits from branch
added 1 commit
- 3e33f81f - Add a missing factor of two in the singular case.
@martin.lueders Tests are now passing. If you approve it, we can merge it to 10.1.
assigned to @martin.lueders
mentioned in commit fab2bb86
