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 | projection done in real space, (old, superseded by LREAL=O) |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