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Difference between revisions of "LSUBROT"

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{TAGDEF|LSUBROT|.FALSE. {{!}} .TRUE. }
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{{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 or not.
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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 The corresponding algorithm is unpublished.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 The corresponding algorithm is unpublished.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.