| Back to the main page of this manual | Input reference of CP2K version 7.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
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:
NEW |
|
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 |
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 |
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