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: | The non local part of the pseudopotential requires the evaluation of an expression: |
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 | projection done in real space, (old, superseded by LREAL=O) |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: