Back to the main page of this manual | Input reference of CP2K version 2022.1 (Development Version) |
CP2K_INPUT /
FORCE_EVAL /
DFT /
KG_METHOD /
XC /
WF_CORRELATION /
CANONICAL_GRADIENTS
EPS_CANONICAL {Real} |
|
Threshold under which a given ij or ab pair is considered to be degenerate and its contribution to the density matrix is calculated directly. Ignored in case of energy-only calculation. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-007 |
FREE_HFX_BUFFER {Logical} |
|
Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. This will be effective only for gradients calculations, since for the energy only case, the buffers are released by default. (Right now debugging only). [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
USE_OLD_GRADIENT_CODE {Logical} |
|
Use the original RI-MP2 gradient code. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
Back to the main page of this manual or the CP2K home page | (Last update: 15.8.2022) |