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ACESize

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ACESize

Section Hamiltonian
Type integer
Default All states

(Experimental) The number of ACE projection vectors (i.e. the size of the test-orbital set) and hence the dimension of the subspace on which the low-rank ACE operator is (approximately) exact. By default, Octopus sets this to the number of states requested for a calculation (all states), which is essential when the band gap is of interest. For development purposes, if only occupied states are required, the user can set this value manually. For more information, see Lin, J. Chem. Theory Comput. 2016, 12, 2242.

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