FILTER_MATRIX

Keywords

AUTO_CUTOFF_SCALE
COLLECTIVE_COMMUNICATION
EPS_FB
FILTER_TEMPERATURE

Keyword descriptions

AUTO_CUTOFF_SCALE: real = 5.00000000E-001 

Usage: AUTO_CUTOFF_SCALE 0.5_dp

References: Rayson2009

Scalar constant multiplied to maximum orbital size of each atom, used for automatically creating cutoff radii for atomic matrices [Edit on GitHub]

COLLECTIVE_COMMUNICATION: logical = F 

Usage: COLLECTIVE_COMMUNICATION T

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]

EPS_FB: real = 1.00000000E-012 

Usage: EPS_FB 1.e-12

References: Rayson2009

Default tolerance used in generating the filter matrix. Anything less than EPS_FB will be regarded as zero [Edit on GitHub]

FILTER_TEMPERATURE: real = 1.00000000E+004 [K]

Usage: FILTER_TEMPERATURE [K] 10000

References: Rayson2009

Temperature used for the filter function used to construct the filter matrix. [Edit on GitHub]