Back to the main page of this manual | Input reference of CP2K version 9.1 |
CP2K_INPUT /
FORCE_EVAL /
PROPERTIES /
LINRES /
EPR /
PRINT /
G_TENSOR /
XC /
WF_CORRELATION /
RI_RPA /
HF
FRACTION {Real} |
|
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 keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
PW_HFX {Logical} |
|
Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
PW_HFX_BLOCKSIZE {Integer} |
|
Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
20 |
TREAT_LSD_IN_CORE {Logical} |
|
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 keyword cannot be repeated and it expects precisely one logical. | |
Default value:
.FALSE. |
Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2021) |