DFT+U with species_full_delta
Description
Add the possibility to compute the +U (and +V) using a species full delta. Fixes a problem with the labeling of the atomic orbitals associated with the species full delta.
News snippet
Add the possibility to compute the +U (and +V) using a species full delta.
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 %11.0
added 1 commit
- e4e3ae06 - The test 13-full_potential_hydrogen.01-gs is modified because for the...
@micael.oliveira Do you think you could have a quick look at the change here? Else, I will ask someone else.
I had to modify the test 13-full_potential_hydrogen.01-gs because for the simulation parameters used, the code finds a p state occupied instead of the 2s state. The revised code was occupying the 2s state, because the LCAO was not done using the unoccupied states as before.
With the change of the previous commit, the SCF was not giving the correct ground state, unless more empty states are added. I changed this, and now the two versions are working properly. Does it make sense to you?
Edited by Nicolas Tancogne-Dejean@nicolastd I'll have a look, no problem. It might a few days though, I hope that's not a problem.
assigned to @micael.oliveira
@micael.oliveira Not a problem at all. Thanks !
added 1 commit
- ad00ac82 - Adding a test for the DFT+U with species full_delta.
added 1 commit
- d6efb4ad - As there is no LCAO for species full_delta, the test was instable for...
@nicolastd Looks good to me. Only the test references need to be update I think.
added 1 commit
- 5c23fab8 - Fix the PoissonSolver such that the test gives the same result in serial and...
@micael.oliveira I now fixed the problem with the different Poisson solver for the serial and parallel case. This should be ready to be merged with everything green (unless random failure on one of the unfinished bot).
enabled an automatic merge when the pipeline for 5c23fab8 succeeds
mentioned in commit 60dd4737
