Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
FORCE_EVAL /
DFT /
POISSON /
EWALD /
MULTIPOLES
&MULTIPOLES {Logical} |
|
Controls the activation of the Multipoles [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:
.FALSE. |
EPS_POL {Real} |
|
Specify the rmsd threshold for the derivatives of the energy towards the Cartesian dipoles components [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.00000000E-008 |
MAX_IPOL_ITER {Integer} |
|
Specify the maximum number of iterations for induced dipoles [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
MAX_MULTIPOLE_EXPANSION {Keyword} |
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Specify the maximum level of multipoles expansion used for the electrostatics. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
List of valid keywords:
|
POL_SCF {Keyword} |
|
Specify the method to obtain self consistent induced multipole moments. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
NONE |
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List of valid keywords:
|
Back to the main page of this manual or the CP2K home page | (Last update: 26.5.2023) |