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_MP2
&RI_MP2 {Logical} |
|
Putting the &RI_MP2 section activates RI-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. |
BLOCK_SIZE {Integer} |
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Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE reduces communication but requires more memory. The default (-1) is automatic. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
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Alias names for this keyword: MESSAGE_SIZE |
EPS_CANONICAL {Real} |
|
Threshold for discriminate if a given ij pairs of the unrelaxed MP2 density matrix has to be calculated with a canonical reformulation based on the occupied eigenvalues differences. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-007 |
FREE_HFX_BUFFER {Logical} |
|
Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. This will be effective only for gradients calculations, since for the energy only case, the buffers are released by default. (Right now debugging only). | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
USE_OLD_GRADIENT_CODE {Logical} |
|
Use the original RI-MP2 gradient code. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2021) |