LSUBROT: Difference between revisions
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{TAGDEF|LSUBROT|.FALSE. {{!}} .TRUE. } | {{TAGDEF|LSUBROT|.FALSE. {{!}} .TRUE. }} | ||
{{DEF|SUBROT|.FALSE.|}} | {{DEF|SUBROT|.FALSE.|}} | ||
Description: {{TAG|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought | Description: {{TAG|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. {{TAG| ALGO}}=All {{!}} Damped). The corresponding algorithm is unpublished. {{TAG|LSUBROT}} =.FALSE. is the standard algorithm, in which the rotation matrix between occupied and unoccupied orbitals is determined essentially using Loewdin perturbation theory. | ||
Revision as of 12:23, 12 August 2019
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 The corresponding algorithm is unpublished.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.