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Commit e4e3ae06 authored by Nicolas Tancogne-Dejean's avatar Nicolas Tancogne-Dejean
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The test 13-full_potential_hydrogen.01-gs is modified because for the...

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.
parent 9d8852e4
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