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CGOrthogonalizeAll

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CGOrthogonalizeAll

Section SCF::Eigensolver
Type logical
Default no

Used by the cg solver only. During the cg iterations, the current band can be orthogonalized against all other bands or only against the lower bands. Orthogonalizing against all other bands can improve convergence properties, whereas orthogonalizing against lower bands needs less operations. Moreover, orthogonalizing against all bands can make converging the highest band or unoccupied bands more difficult.

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