.. _cutoffs: Cutoff Functions ================ Cutoff functions multiply every radial term to enforce a smooth boundary at the cutoff radius. The config label is the exact class name in the section heading; pass it as the value of ``RCTYPE2B`` or ``RCTYPEMB``. .. list-table:: :header-rows: 1 :widths: 14 7 8 9 62 * - Label - f(0) - f(r\ :sub:`cut`) - Smooth - Notes * - ``Cut_Cos`` - 1 - 0 - yes - Cosine taper; Behler–Parrinello (2007) standard * - ``Cut_CosS`` - 1 - 0 - yes - Cosine taper with a flat inner plateau * - ``Cut_Poly`` - 1 - 0 - yes - 5th-order polynomial; first and second derivatives zero at r\ :sub:`cut` * - ``Cut_PolyS`` - 1 - 0 - yes - Polynomial with a flat inner plateau * - ``Cut_PT`` - 1 - 0 - yes - Pseudo-Thomas–Fermi taper; very smooth tail * - ``Cut_Tanh`` - 1 - 0 - yes - tanh\ :sup:`3` taper; Behler (2011) * - ``Cut_Dummy`` - 1 - 0 - **no** - Sharp step; for testing only, not for production runs * - ``Cut_SinInv`` - 0 - 1 - yes - Inverse envelope; used internally by ``DM_mBlipEnv`` Standard cutoffs — f(0) = 1, f(r\ :sub:`cut`) = 0 --------------------------------------------------- Cut_Cos ....... .. doxygenclass:: tadah::models::Cut_Cos Cut_CosS ........ .. doxygenclass:: tadah::models::Cut_CosS Cut_Poly ........ .. doxygenclass:: tadah::models::Cut_Poly Cut_PolyS ......... .. doxygenclass:: tadah::models::Cut_PolyS Cut_PT ...... .. doxygenclass:: tadah::models::Cut_PT Cut_Tanh ........ .. doxygenclass:: tadah::models::Cut_Tanh Cut_Dummy (discontinuous) ......................... .. doxygenclass:: tadah::models::Cut_Dummy Inverse envelope — f(0) = 0, f(r\ :sub:`cut`) = 1 --------------------------------------------------- Cut_SinInv .......... .. doxygenclass:: tadah::models::Cut_SinInv