IonsTimeDependentDisplacements

IonsTimeDependentDisplacements

Section Time-Dependent::Propagation
Type block

(Experimental) This variable allows you to specify a time-dependent function describing the displacement of the ions from their equilibrium position: $r(t) = r_0 + \Delta r(t)$. Specify the displacements dx(t), dy(t), dz(t) as follows, for some or all of the atoms:

%IonsTimeDependentDisplacements
   atom_index | "dx(t)" | "dy(t)" | "dz(t)"
%

The displacement functions are time-dependent functions and should match one of the function names given in the first column of the TDFunctions block. If this block is set, the ions will not be affected by any forces.

 if (parse_block(namespace, 'IonsTimeDependentDisplacements', blk) == 0) then