Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
XC /
WF_CORRELATION
E_GAP {Real} |
|
Gap energy for integration grids in Hartree. Defaults to -1.0 (automatic determination). Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. In this way, differences of integration grids across different runs are removed as CP2K does not include derivatives thereof. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.00000000E+000 |
E_RANGE {Real} |
|
Energy range (ratio of largest and smallest) energy difference of unoccupied and occupied orbitals for integration grids. Defaults to 0.0 (automatic determination). Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. In this way, differences of integration grids across different runs are removed as CP2K does not include derivatives thereof. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.00000000E+000 |
GROUP_SIZE {Integer} |
|
Group size used in the computation of GPW and MME integrals and the MP2 correlation energy. The group size must be a divisor of the total number of MPI ranks. A smaller group size (for example the number of MPI ranks per node) accelerates the computation of integrals but a too large group size increases communication costs. A too small group size may lead to out of memory. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
|
Alias names for this keyword: NUMBER_PROC |
MEMORY {Real} |
|
Maximum allowed total memory usage during MP2 methods [MiB]. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.02400000E+003 |
SCALE_S {Real} |
|
Scaling factor of the singlet energy component (opposite spin, OS) of the MP2, RI-MP2 and SOS-MP2 correlation energy. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
SCALE_T {Real} |
|
Scaling factor of the triplet energy component (same spin, SS) of the MP2 and RI-MP2 correlation energy. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
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