Section KERNEL

• Defines how the kernel is built in terms of functionals.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XAS_TDP / KERNEL

• This section cannot be repeated.

• Subsections

  • EXACT_EXCHANGE
  • XC_FUNCTIONAL

• Keywords

  • NPROCS_GRID
  • RI_REGION

• Keyword descriptions

  NPROCS_GRID
  	NPROCS_GRID {Integer}
  	The MPI processes are split into batches of size NPROCS_GRID for the parallel treatment of the XC kernel. The excited atoms are distributed over the batches and their integration grids are split over the procs of the corresponding batch.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1
  	Alias names for this keyword: BATCH_SIZE, NPROCS_PER_GRID

  RI_REGION
  	RI_REGION {Real}
  	The region defined by a sphere of the given radius around the excited atom defining which RI_XAS basis elements are considered for the RI projection of the density. Each basis element which center is in this region is taken. The density for a given excited atom is expressed as : sum_ijkl P_ij (ijk) S_kl^-1 xi_l, where P_ij is the density matrix, i,j span the orbital basis and k,l the RI_XAS basis in the region. The larger the radius, the more basis functions to expand the density. However, it is assumed that it is a small number and the code does not scale well as the number of RI basis elements gets too large. Expressed in Angstrom. If the radius is set to 0.0, only the RI basis elements centered on the excited atom are used.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Alias names for this keyword: RI_RADIUS