The CP2K project : input section SCREENING

Section SCREENING

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%LINRES%EPR%PRINT%G_TENSOR%XC%HF%SCREENING.

Sets up screening parameters if requested. This section can not be repeated and can not be optional.

This section cites following reference: [Guidon2008]

Subsections

None

Section keywords

Keyword descriptions

EPS_SCHWARZ
EPS_SCHWARZ 1.0E-6
Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.
This optional keyword expects a real. Default value: 1.0000000000000000E-10
EPS_SCHWARZ_FORCES
EPS_SCHWARZ_FORCES 1.0E-5
Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces, and should normally be similar to EPS_SCF
This optional keyword expects a real. Default value: 9.9999999999999995E-07
SCREEN_P_FORCES
SCREEN_P_FORCES TRUE
Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.
This optional keyword expects a logical. Default value: T
SCREEN_ON_INITIAL_P
SCREEN_ON_INITIAL_P TRUE
Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.
This optional keyword expects a logical. Default value: F
P_SCREEN_CORRECTION_FACTOR
P_SCREEN_CORRECTION_FACTOR 0.0_dp
Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disbled.
This optional keyword expects a real. Default value: 0.0000000000000000E+00


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