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

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. [Edit on GitHub]

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) [Edit on GitHub]

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

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. [Edit on GitHub]

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. [Edit on GitHub]

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 [Edit on GitHub]