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LCAOKeepOrbitals

Section SCF::LCAO
Type logical
Default yes

Only applies if LCAOStart = lcao_states_batch. If set to yes (the default) Octopus keeps atomic orbitals in memory during the LCAO procedure. If set to no, the orbitals are generated each time that they are needed, increasing computational time but saving memory.

When set to yes, Octopus prints the amount of memory per node that is required to store the orbitals.



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