LREAL

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Revision as of 13:00, 1 February 2011 by Mmars (talk | contribs)

LREAL = .TRUE. | .FALSE. | On (or O) | Auto (or A)
Default: LREAL = .FALSE. 

Description: LREAL determines whether the projection operators are evaluated in real-space or in reciprocal space.


LREAL=.FALSE. projection done in reciprocal space
LREAL=.TRUE. projection done in real space, (old, superseded by LREAL=O)
LREAL=On or O projection done in real space, projection operators are re-optimized
LREAL=Auto or A projection done in real space, fully automatic optimization of projection operators (no user interference required)


The non local part of the pseudopotential requires the evaluation of an expression:


.

where the "projected wavefunction character" is defined as:


This expression can be evaluated in reciprocal or real space:

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