Fix DFT+U with spinors
Description
A minor fix that was preventing to run DFT+U with spinors and ab initio U.
News snippet
Minor bugfix that was making the code not running.
Checklist
-
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 %9.0
added Bug label
Codecov Report
Merging #463 into release-9.0 will increase coverage by
1.39%
. The diff coverage is71.6%
.@@ Coverage Diff @@ ## release-9.0 #463 +/- ## =============================================== + Coverage 68.09% 69.48% +1.39% =============================================== Files 454 458 +4 Lines 84044 84803 +759 =============================================== + Hits 57227 58926 +1699 + Misses 26817 25877 -940
Impacted Files Coverage Δ src/states/states_io.F90 52.94% <ø> (+0.01%)
src/grid/mesh_function_inc.F90 91.85% <ø> (+7.67%)
src/utils/oscillator_strength.F90 0% <ø> (ø)
src/basic/string.F90 79.16% <ø> (+14.16%)
src/basic/sort_inc.F90 51.16% <ø> (+16.78%)
src/opt_control/target.F90 75.35% <ø> (-0.25%)
src/system/eigen_rmmdiis.F90 0% <ø> (ø)
src/sternheimer/em_resp_calc_inc.F90 82.08% <ø> (ø)
src/species/element.F90 75% <ø> (-25%)
src/td/propagator_rk.F90 60.45% <ø> (-0.19%)
... and 505 more
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Powered by Codecov. Last update e91860d...5f507fa. Read the comment docs.Edited by Codecov@nicolastd Since the empirical U with spinors test is now working, it would probably be a good idea to also add a test for the non-empirical U with spinors. What do you think?
added 1 commit
- 0444ec8b - Adding a test for the acbn0 with spinors. The test is not stable at the moment.
assigned to @micael.oliveira
enabled an automatic merge when the pipeline for 93524bf9 succeeds
added 1 commit
- 0f007513 - Reactivating the second test and restarting from previous calculation.
added 229 commits
-
e3845a0a...c4f90a55 - 228 commits from branch
release-9.0
- 7cfccc3d - Merge branch 'release-9.0' into minor_fix_dft_u
-
e3845a0a...c4f90a55 - 228 commits from branch
enabled an automatic merge when the pipeline for fd42d66e succeeds
enabled an automatic merge when the pipeline for 5f507fa4 succeeds
mentioned in commit 264c91d5