Back to the main page of this manual | Input reference of CP2K version 9.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
TDDFPT /
XC /
WF_CORRELATION /
RI_SOS_MP2
&RI_SOS_MP2 {Logical} |
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Putting the &RI_SOS_MP2 section activates RI-SOS-MP2 calculation. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
QUADRATURE_POINTS {Integer} |
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Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
5 |
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Alias names for this keyword: LAPLACE_NUM_QUAD_POINTS |
SIZE_INTEG_GROUP {Integer} |
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Group size for the integration in the Laplace method, that is the number of processes involved in the computation of each integration point. SIZE_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
|
Alias names for this keyword: LAPLACE_GROUP_SIZE |
Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2021) |