[CP2K-user] [CP2K:18243] Re: How to speed HF up

[DMT]

I tried 

                !&PBE_HOLE_T_C_LR
                !    CUTOFF_RADIUS 6.0
                !    SCALE_X 0.25
                !&END PBE_HOLE_T_C_LR

in &XF_FUNCTIONAL and

            &HF
                FRACTION 0.25
                &SCREENING
                    EPS_SCHWARZ 1.0E-6            !DEFAULT 1.0E-10, TYPICAL 
-6 - -9, FOR STABLE HFX
                    !SCREEN_ON_INITIAL_P T         !FOR A GOOD INITIAL 
GUESS FROM A .WFN
                &END SCREENING
                &INTERACTION_POTENTIAL
                    POTENTIAL_TYPE TRUNCATED    !TRUNCATED 1/r (Coulomb) 
POTENTIAL FOR SPEED UP
                    CUTOFF_RADIUS 6.0            !SHOULD BE < HALF THE CELL
                    T_C_G_DATA /home/lsd/cp2k_data/t_c_g.dat     !DATA FOR 
THE EVAL OF TRUNCATED GAMMA FUNC
                &END INTERACTION_POTENTIAL

in &XC and there is no significant (if any) speed up.

I even played with the CUTOFF_RADIUS (values from 2.0 to 6.0) and nothing 
changes.

Am I missing something ?

Best Regards,
Dobromir

On Tuesday, December 20, 2022 at 8:31:44 PM UTC+2 DMT wrote:

> Hello,
>
> I have heard that there must be a way to speed HF (for hybrid DFT methods) 
> up. Can you help me with that ?
>
> Best Regards,
> Dobromir
>

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