The CP2K project : input section HF

Section HF

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%TDDFPT%XC%HF.

Sets up the Hartree-Fock parameters if requested. This section can be repeated and can not be optional.

This section cites following reference: [Guidon2008]

Subsections

Section keywords

Keyword descriptions

FRACTION
FRACTION 1.0
The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.
This optional keyword expects a real. Default value: 1.0000000000000000E+00
TREAT_LSD_IN_CORE
TREAT_LSD_IN_CORE TRUE
Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot
This optional keyword expects a logical. Default value: F
PW_HFX
PW_HFX FALSE
Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
PW_HFX_BLOCKSIZE
PW_HFX_BLOCKSIZE 20
Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.
This optional keyword expects an integer. Default value: 20


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