HF

Section can be repeated.

References: Guidon2008, Guidon2009

Controls Hartree-Fock exchange for hybrid DFT, Hartree-Fock, and related post-Hartree-Fock workflows. [Edit on GitHub]

Subsections

Keywords

FRACTION
HFX_LIBRARY
PW_HFX
PW_HFX_BLOCKSIZE
TREAT_LSD_IN_CORE

Keyword descriptions

FRACTION

Type: real
Default: 1.00000000E+000
Usage: FRACTION 1.0

Description: Fraction of Hartree-Fock exchange 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.

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HFX_LIBRARY

Type: enum
Default: LIBINT
Usage: HFX_LIBRARY libGint

Description: Which library should be used in the calculation of the HF exchange (Libint (cpu, default), libGint(gpu, cuda), both(debug,temporary)

Valid values:

LIBINT libint: use the libint library to compute the 2 electron integrals for HFX/r
LIBGINT libGint: use the libGint library to accelerate the calculation of the HF exchange on (cuda) GPUs /r
BOTH both: temporary debug option, will run both libint and libGint and check if the fock matrix is within tolerance

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PW_HFX

Type: logical
Default: F
Lone keyword: T
Usage: PW_HFX FALSE

Description: Compute the Hartree-Fock energy also in the plane wave basis. The value is ignored, and intended for debugging only.

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PW_HFX_BLOCKSIZE

Type: integer
Default: 20
Usage: PW_HFX_BLOCKSIZE 20

Description: Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.

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TREAT_LSD_IN_CORE

Type: logical
Default: F
Usage: TREAT_LSD_IN_CORE TRUE

Description: Determines how spin densities 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

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