Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
FORCE_EVAL /
DFT /
XAS /
SCF /
DIAGONALIZATION /
FILTER_MATRIX
AUTO_CUTOFF_SCALE {Real} |
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Scalar constant multiplied to maximum orbital size of each atom, used for automatically creating cutoff radii for atomic matrices [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.00000000E-001 |
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This keyword cites the following reference: [Rayson2009] |
COLLECTIVE_COMMUNICATION {Logical} |
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If set to TRUE, then all MPI communications required for the construction of the filter matrix is done at the start and end of each filter matrix calculation. This makes communications more efficient, at the expense of using more memory. If you find the fb_fltrmat_add_blkcol_mpi times at the end of CP2K output is high, then run again with this option set to .TRUE. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
Default value:
.FALSE. |
EPS_FB {Real} |
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Default tolerance used in generating the filter matrix. Anything less than EPS_FB will be regarded as zero [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-012 |
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This keyword cites the following reference: [Rayson2009] |
FILTER_TEMPERATURE {Real} |
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Temperature used for the filter function used to construct the filter matrix. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+004 |
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Default unit:
[K]
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This keyword cites the following reference: [Rayson2009] |
Back to the main page of this manual or the CP2K home page | (Last update: 31.5.2023) |