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LSUBROT
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Jump to navigationJump to searchLSUBROT = .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 The corresponding algorithm is unpublished.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.