LREAL: Difference between revisions

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|{{TAG|LREAL}}=Auto or A|| projection done in real space, fully automatic optimization of projection operators (no user interference required)
|{{TAG|LREAL}}=Auto or A|| projection done in real space, fully automatic optimization of projection operators (no user interference required)
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|}
The non local part of the pseudopotential requires the evaluation of an expression:
::<math>\sum_{ij}D_{ij}|\beta_j\rangle\langle\beta_i|\psi_{n\mathbf{k}}\rangle</math>.
where the "projected wavefunction character" is defined as:
::<math>C_{in\mathbf{k}}=\langle\beta_i|\psi_{n\mathbf{k}}\rangle=</math>
== Related Tags and Sections ==
== Related Tags and Sections ==



Revision as of 12:48, 1 February 2011

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 projection done in real space, (old, superseded by LREAL=O)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:


Related Tags and Sections


Contents