Section IMPLICIT

• Parameters for the implicit (generalized) Poisson solver.

• Section path: CP2K_INPUT / FORCE_EVAL / QMMM / PERIODIC / POISSON / IMPLICIT

• This section cannot be repeated.

• Subsections

  • DIELECTRIC
  • DIRICHLET_BC

• Keywords

  • BOUNDARY_CONDITIONS
  • MAX_ITER
  • OR_PARAMETER
  • TOL
  • ZERO_INITIAL_GUESS

• Keyword descriptions

  BOUNDARY_CONDITIONS
  	BOUNDARY_CONDITIONS {Keyword}
  	Specifies the type of boundary conditions. Dirichlet=fixed value, Neumann=zero normal deriv. Mixed and Neumann boundaries essentially requires FFTW3 so that all grid sizes are FFT-able.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: PERIODIC
  	List of valid keywords: MIXED Dirichlet + homogeneous Neumann boundary conditions MIXED_PERIODIC Dirichlet + periodic boundary conditions NEUMANN homogeneous Neumann BC (zero-average solution) PERIODIC periodic boundary conditions

  MAX_ITER
  	MAX_ITER {Integer}
  	Maximum number of iterations.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 30

  OR_PARAMETER
  	OR_PARAMETER {Real}
  	Over-relaxation parameter (large epsilon requires smaller omega ~0.1).
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000
  	Alias names for this keyword: OMEGA

  TOL
  	TOL {Real}
  	Stopping tolerance.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-008

  ZERO_INITIAL_GUESS
  	ZERO_INITIAL_GUESS {Logical}
  	Whether or not to use zero potential as initial guess.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.