Section INTERPOLATOR

• kind of interpolation used between the multigrids

• Section path: CP2K_INPUT / FORCE_EVAL / QMMM / INTERPOLATOR

• This section cannot be repeated and can be optional.

• Subsections

  • CONV_INFO
  • SPL_COEFFS

• Keywords

  • AINT_PRECOND
  • EPS_R
  • EPS_X
  • KIND
  • MAX_ITER
  • PRECOND
  • SAFE_COMPUTATION

• Keyword descriptions

  AINT_PRECOND
  	KIND SPLINE3
  	the approximate inverse to use to get the starting point for the linear solver of the spline3 methods
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: SPL3_NOPBC_AINT1
  	List of valid keywords: COPY SPL3_NOPBC_AINT1 SPL3_NOPBC_AINT2 SPL3_NOPBC_PRECOND1 SPL3_NOPBC_PRECOND2 SPL3_NOPBC_PRECOND3

  EPS_R
  	EPS_R 1.E-15
  	accuracy on the residual for spline3 the interpolators
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-10

  EPS_X
  	EPS_X 1.E-15
  	accuracy on the solution for spline3 the interpolators
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-10

  KIND
  	KIND SPLINE3
  	the interpolator to use
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: SPLINE3_NOPBC
  	List of valid keywords: SPLINE3_NOPBC

  MAX_ITER
  	MAX_ITER 200
  	the maximum number of iterations
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 100
  	Alias names for this keyword: MAXITER

  PRECOND
  	KIND SPLINE3
  	The preconditioner used for the linear solver of the spline3 methods
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: SPL3_NOPBC_PRECOND3
  	List of valid keywords: COPY SPL3_NOPBC_AINT1 SPL3_NOPBC_AINT2 SPL3_NOPBC_PRECOND1 SPL3_NOPBC_PRECOND2 SPL3_NOPBC_PRECOND3

  SAFE_COMPUTATION
  	SAFE_COMPUTATION OFF
  	if a non unrolled calculation is to be performed in parallel
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.