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LSUBROT

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LSUBROT = .FALSE. | .TRUE. 

Default: SUBROT = .FALSE.

Description: LSUBROT determines whether an optimal rotation matrix between the occupied and unoccupied block is sought when a direct optimization of the energy functional is performed (i.e. ALGO=All | Damped). The corresponding algorithm is unpublished. LSUBROT =.FALSE. is the standard algorithm, in which the rotation matrix between occupied and unoccupied orbitals is determined essentially using Loewdin perturbation theory.