HF

Section can be repeated.

References: Guidon2008, Guidon2009

Sets up the Hartree-Fock parameters if requested [Edit on GitHub]

Subsections

• HF_INFO
• INTERACTION_POTENTIAL
• LOAD_BALANCE
• MEMORY
• PERIODIC
• RI
• SCREENING

Keywords

• FRACTION

• PW_HFX

• PW_HFX_BLOCKSIZE

• TREAT_LSD_IN_CORE

Keyword descriptions

FRACTION: real = 1.00000000E+000

Usage: 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. [Edit on GitHub]

PW_HFX: logical = F

Lone keyword: T

Usage: PW_HFX FALSE

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: integer = 20

Usage: 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. [Edit on GitHub]

TREAT_LSD_IN_CORE: logical = F

Usage: TREAT_LSD_IN_CORE TRUE

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]