Methods dealing with Neural Network potentials. More...

Functions/Subroutines
subroutine, public	nnp_calc_energy_force (nnp, calc_forces)
	Calculate the energy and force for a given configuration with the NNP.

subroutine, public	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.

Detailed Description

Methods dealing with Neural Network potentials.

Author: Christoph Schran (chris.nosp@m.toph.nosp@m..schr.nosp@m.an@r.nosp@m.ub.de); Dhruv Sharma (ds217.nosp@m.3@ca.nosp@m.m.ac..nosp@m.uk)

Date: 2020-10-10

Function/Subroutine Documentation

◆ nnp_calc_energy_force()

subroutine, public nnp_force::nnp_calc_energy_force	(	type(nnp_type), intent(inout), pointer	nnp,
		logical, intent(in)	calc_forces
	)

Calculate the energy and force for a given configuration with the NNP.

Parameters

nnp	...
calc_forces	...

Date: 2020-10-10

Author: Christoph Schran (chris.nosp@m.toph.nosp@m..schr.nosp@m.an@r.nosp@m.ub.de)

Definition at line 63 of file nnp_force.F.

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◆ nnp_scatter_dgdr_to_forces()

subroutine, public nnp_force::nnp_scatter_dgdr_to_forces	(	type(nnp_type), intent(in)	nnp,
		integer, intent(in)	ind,
		integer, intent(in)	i,
		real(kind=dp), dimension(:), intent(in)	denergydsym,
		real(kind=dp), dimension(:, :), intent(inout)	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.

Precondition: nnp_calc_acsf(nnp, i, calc_forces=.TRUE.[, stress]) must have run for this same atom i immediately before; the per-element workspace it fills is overwritten on every ACSF call.