| Back to the main page of this manual | Input reference of CP2K version 2022.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
ENERGY_CORRECTION /
XC2ND_DERIV_ANALYTICAL {Logical} |
|
| Use analytical formulas or finite differences for 2nd derivatives of XC | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
3RD_DERIV_ANALYTICAL {Logical} |
|
| Use analytical formulas or finite differences for 3rd derivatives of XC | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
DENSITY_CUTOFF {Real} |
|
| The cutoff on the density used by the xc calculation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-010 |
DENSITY_SMOOTH_CUTOFF_RANGE {Real} |
|
| Parameter for the smoothing procedure inxc calculation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
FUNCTIONAL_ROUTINE {Keyword} |
|
| Select the code for xc calculation | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
DEFAULT |
|
List of valid keywords:
|
GRADIENT_CUTOFF {Real} |
|
| The cutoff on the gradient of the density used by the xc calculation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-010 |
NSTEPS {Integer} |
|
| Number of steps to consider in each direction for the numerical evaluation of XC derivatives. Must be a value from 1 to 4 (Default: 3). | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
3 |
STEP_SIZE {Real} |
|
| Step size in terms of the first order potential for the numerical evaluation of XC derivatives | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-003 |
TAU_CUTOFF {Real} |
|
| The cutoff on tau used by the xc calculation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-010 |
| Back to the main page of this manual or the CP2K home page | (Last update: 8.8.2022) |