FILTER_MATRIX

Keywords

AUTO_CUTOFF_SCALE
COLLECTIVE_COMMUNICATION
EPS_FB
FILTER_TEMPERATURE

Keyword descriptions

AUTO_CUTOFF_SCALE

Type: real
Default: 5.00000000E-001
Usage: AUTO_CUTOFF_SCALE 0.5_dp

Description: Scalar constant multiplied to maximum orbital size of each atom, used for automatically creating cutoff radii for atomic matrices

References: Rayson2009

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COLLECTIVE_COMMUNICATION

Type: logical
Default: F
Usage: COLLECTIVE_COMMUNICATION T

Description: 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.

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EPS_FB

Type: real
Default: 1.00000000E-012
Usage: EPS_FB 1.e-12

Description: Default tolerance used in generating the filter matrix. Anything less than EPS_FB will be regarded as zero

References: Rayson2009

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FILTER_TEMPERATURE

Type: real
Default: 1.00000000E+004 [K]
Usage: FILTER_TEMPERATURE [K] 10000

Description: Temperature used for the filter function used to construct the filter matrix.

References: Rayson2009

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