Back to the main page of this manual | Input reference of CP2K version 2.1.820 |
&MULTIPOLES T | |
Controls the activation of the Multipoles | |
This optional 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 | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 5.00000000E-08 |
MAX_IPOL_ITER {INT} | |
Specify the maximum number of iterations for induced dipoles | |
This optional keyword cannot be repeated and it expects precisely one integer. | |
Default value: 0 |
MAX_MULTIPOLE_EXPANSION DIPOLE | |
Specify the maximum level of multipoles expansion used for the electrostatics. | |
This optional keyword cannot be repeated and it expects precisely one keyword. | |
List of valid keywords:
|
POL_SCF CONJUGATE_GRADIENT | |
Specify the method to obtain self consistent induced multipole moments. | |
This optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: NONE | |
List of valid keywords:
|
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