DFT+U with species_full_delta
- Aug 04, 2021
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Nicolas Tancogne-Dejean authored
Fix the PoissonSolver such that the test gives the same result in serial and in domain parallelization.
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- Jun 24, 2021
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Nicolas Tancogne-Dejean authored
As there is no LCAO for species full_delta, the test was instable for hydrogen. For He, the test should be more robbust.
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- Jun 22, 2021
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Nicolas Tancogne-Dejean authored
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- Jun 17, 2021
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Nicolas Tancogne-Dejean authored
The test 13-full_potential_hydrogen.01-gs is modified 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. Now the two versions are working properly.
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- Jun 16, 2021
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Nicolas Tancogne-Dejean authored
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- Jun 09, 2021
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Nicolas Tancogne-Dejean authored
Add the possibility to compute the +U (and +V) using a species full delta. Fixes a problem with the labelling of the atomic orbitals associated with the species full delta.
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