Back to the main page of this manual | Input reference of CP2K version 2.1.820 |
EPS_SCHWARZ 1.0E-6 | |
Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-10 |
EPS_SCHWARZ_FORCES 1.0E-5 | |
Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces, and should normally be similar to EPS_SCF | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-06 |
P_SCREEN_CORRECTION_FACTOR 0.0_DP | |
Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disbled. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 0.00000000E+00 |
SCREEN_ON_INITIAL_P TRUE | |
Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File. | |
This optional keyword cannot be repeated and it expects precisely one logical. | |
Default value: .FALSE. |
SCREEN_P_FORCES TRUE | |
Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES. | |
This optional keyword cannot be repeated and it expects precisely one logical. | |
Default value: .TRUE. |
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