The CP2K project : input section INTERPOLATOR

Section INTERPOLATOR

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%PRINT%ELECTRIC_FIELD_GRADIENT%INTERPOLATOR.

controls the interpolation for the G-space term. This section can not be repeated and can be optional.

Subsections

Section keywords

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 expects a keyword. Default value: SPL3_NOPBC_AINT1
valid keywords: COPY, SPL3_NOPBC_AINT1, SPL3_NOPBC_PRECOND1, SPL3_NOPBC_AINT2, SPL3_NOPBC_PRECOND2, SPL3_NOPBC_PRECOND3
PRECOND
kind spline3
The preconditioner used for the linear solver of the spline3 methods
This optional keyword expects a keyword. Default value: SPL3_NOPBC_PRECOND3
valid keywords: COPY, SPL3_NOPBC_AINT1, SPL3_NOPBC_PRECOND1, SPL3_NOPBC_AINT2, SPL3_NOPBC_PRECOND2, SPL3_NOPBC_PRECOND3
EPS_X
eps_x 1.e-15
accuracy on the solution for spline3 the interpolators
This optional keyword expects a real. Default value: 1.0000000000000000E-10
EPS_R
eps_r 1.e-15
accuracy on the residual for spline3 the interpolators
This optional keyword expects a real. Default value: 1.0000000000000000E-10
MAX_ITER
max_iter 200
the maximum number of iterations
This optional keyword expects an integer. Default value: 100
variants: MAXITER


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