Section FILTER_MATRIX

• Without description, yet.  [Edit on GitHub]

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XAS / SCF / DIAGONALIZATION / FILTER_MATRIX

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • AUTO_CUTOFF_SCALE
  • COLLECTIVE_COMMUNICATION
  • EPS_FB
  • FILTER_TEMPERATURE

• Keyword descriptions

  AUTO_CUTOFF_SCALE
  	AUTO_CUTOFF_SCALE {Real}
  	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
  	This keyword cites the following reference: [Rayson2009]

  COLLECTIVE_COMMUNICATION
  	COLLECTIVE_COMMUNICATION {Logical}
  	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
  	EPS_FB {Real}
  	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
  	This keyword cites the following reference: [Rayson2009]

  FILTER_TEMPERATURE
  	FILTER_TEMPERATURE {Real}
  	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
  	Default unit: [K]
  	This keyword cites the following reference: [Rayson2009]