Interface create_hybrid_weights

Given an atoms structure with a hybrid_mark property, this routine creates a weight_region1 property, whose values are between 0 and 1. Atoms marked with HYBRID_ACTIVE_MARK in hybrid_mark get weight 1, the neighbourhopping is done trans_width times, during which the weight linearly decreases to zero (either with hop count if weight_interpolation=hop_ramp or with distance from the centre of mass of the embed region if weight_interpolation=distance_ramp) decreases and atoms are marked with HYBRID_TRANS_MARK. Further hopping is done buffer_width times and atoms are marked with HYBRID_BUFFER_MARK and given weight zero.

Optionally we return a Table clusterlist which includes the indices and periodic shifts relative to the first marked atom of all atoms in the cluster. This is suitable for passing to create_cluster.

at -- type(Atoms), intent(inout)

args_str -- character(len=*), intent(in)

trans_width, buffer_width -- integer, intent(in)

weight_interpolation -- character(len=*), optional, intent(in)

nneighb_only, min_images_only, mark_buffer_outer_layer -- logical, optional, intent(in)

hysteretic_buffer, hysteretic_connect -- logical, optional, intent(in)

hysteretic_buffer_inner_radius -- real(dp), optional, intent(in)

hysteretic_buffer_outer_radius -- real(dp), optional, intent(in)

hysteretic_connect_cluster_radius -- real(dp), optional, intent(in)

hysteretic_connect_inner_factor -- real(dp), optional, intent(in)

hysteretic_connect_outer_factor -- real(dp), optional, intent(in)

bfs_grow interface