nnp_force.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	nnp_force
	Methods dealing with Neural Network potentials.

Functions/Subroutines
subroutine, public	nnp_force::nnp_calc_energy_force (nnp, calc_forces)
	Calculate the energy and force for a given configuration with the NNP.
subroutine, public	nnp_force::nnp_scatter_dgdr_to_forces (nnp, ind, i, denergydsym, force_xyz)
	Scatter the per-neighbour dG/dr arrays held in the nnp_neighbor_workspace into a per-atom Cartesian force array. Three contributions per central atom i: 1) self: self_dGdr(:, m) -> force_xyz(:, i) 2) radial: walk neighborrad(s)ind(j), read dGdr_rad(s)data(:, sf, j) 3) angular: walk neighborang1(s)ind / ang2(s)ind, read dGdr_ang_jj/kk No global (n_sf, num_atoms) slab is touched. Reused by the helium-NNP coupling in helium_interactions.