Data types for neural network potentials. More...

Data Types
type	nnp_acsf_ang_type
	Set of angular symmetry function type. More...

type	nnp_acsf_rad_type
	Set of radial symmetry function type. More...

type	nnp_arc_type
	Data type for artificial neural networks. More...

type	nnp_cell_list_cache_type
	Linked-cell + Verlet-skin cache for the NNP descriptor neighbour walk. Persisted across MD steps so the image pool, bin geometry, and reference positions survive between force evaluations and the head/next chain can be reused as long as no atom has drifted more than skin/2. Operated on by nnp_cell_list.F. More...

type	nnp_dgdr_grp_type
	Per-(element, SF-group) dG_k/dr buffer, sized to the group's n_symf (no max_*_symf padding) and the observed peak neighbour count for the group. Grown lazily (1.5x) so it settles at the true peak. More...

type	nnp_neigh_grp_type
	Per-SF-group dense neighbour container. cap is the allocated slab size; the live count is nnp_neighbor_typen_rad/n_ang1/n_ang2 for the matching group. ind(j) is the j-th neighbour's atom index; dist(1:3, j) is its displacement and dist(4, j) its norm. Sized lazily by nnp_neigh_grp_grow. More...

type	nnp_neighbor_interface_state_type
	Persistent neighbour-interface state. Owned by nnp_type so that the per-nnp pair-routing tables and per-element workspaces survive across MD steps without leaking between independent &NNP force_evals. Operated on by nnp_neighbor_interface.F. More...

type	nnp_neighbor_pair_map_type
	Species-pair routing table. For one (central element, neighbour element) pair, lists which radial / angular symmetry-function groups need that neighbour and the worst-case relevant cutoff. More...

type	nnp_neighbor_type
	Contains neighbors list of an atom (per-group dense layout). More...

type	nnp_neighbor_workspace_type
	Reusable per-element scratch / persistent caches for the ACSF descriptor and force assembly. See nnp_neighbor_interface for the routines that populate and grow these buffers. More...

type	nnp_symfgrp_type
	Symmetry functions group type. More...

type	nnp_type
	Main data type collecting all relevant data for neural network potentials. More...

Functions/Subroutines
subroutine, public	nnp_env_release (nnp_env)
	Release data structure that holds all the information for neural network potentials.

subroutine, public	nnp_cell_list_cache_release (cache)
	Free the allocatable parts of a cell-list cache. Co-located with the type definition to avoid creating a USE-cycle through nnp_cell_list.

subroutine, public	nnp_neighbor_interface_state_release (state)
	Free the allocatable parts of a neighbour-interface state. Co-located with the type definition to avoid creating a USE-cycle through nnp_neighbor_interface.

subroutine, public	nnp_env_get (nnp_env, nnp_forces, subsys, atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, nnp_input, force_env_input, cell, cell_ref, use_ref_cell, nnp_potential_energy, virial)
	Returns various attributes of the nnp environment.

subroutine, public	nnp_env_set (nnp_env, nnp_forces, subsys, atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, nnp_input, force_env_input, cell, cell_ref, use_ref_cell, nnp_potential_energy)
	Sets various attributes of the nnp environment.

Variables
integer, parameter, public	nnp_cut_cos = 1
	derived data types

integer, parameter, public	nnp_cut_tanh = 2

integer, parameter, public	nnp_actfnct_tanh = 1

integer, parameter, public	nnp_actfnct_gaus = 2

integer, parameter, public	nnp_actfnct_lin = 3

integer, parameter, public	nnp_actfnct_cos = 4

integer, parameter, public	nnp_actfnct_sig = 5

integer, parameter, public	nnp_actfnct_invsig = 6

integer, parameter, public	nnp_actfnct_exp = 7

integer, parameter, public	nnp_actfnct_softplus = 8

integer, parameter, public	nnp_actfnct_quad = 9

Detailed Description

Data types for 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_env_release()

subroutine, public nnp_environment_types::nnp_env_release ( type(nnp_type), intent(inout) nnp_env )

Release data structure that holds all the information for neural network potentials.

Parameters

nnp_env ...

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 451 of file nnp_environment_types.F.

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◆ nnp_cell_list_cache_release()

subroutine, public nnp_environment_types::nnp_cell_list_cache_release ( type(nnp_cell_list_cache_type), intent(inout) cache )

Free the allocatable parts of a cell-list cache. Co-located with the type definition to avoid creating a USE-cycle through nnp_cell_list.

Parameters

cache cell-list cache whose allocatable image-pool and bin arrays are freed

Author: Dhruv Sharma (ds217.nosp@m.3@ca.nosp@m.m.ac..nosp@m.uk)

Definition at line 604 of file nnp_environment_types.F.

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◆ nnp_neighbor_interface_state_release()

subroutine, public nnp_environment_types::nnp_neighbor_interface_state_release ( type(nnp_neighbor_interface_state_type), intent(inout) state )

Free the allocatable parts of a neighbour-interface state. Co-located with the type definition to avoid creating a USE-cycle through nnp_neighbor_interface.

Parameters

state neighbour-interface state whose pair maps and per-element workspaces are freed

Author: Dhruv Sharma (ds217.nosp@m.3@ca.nosp@m.m.ac..nosp@m.uk)

Definition at line 627 of file nnp_environment_types.F.

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◆ nnp_env_get()

subroutine, public nnp_environment_types::nnp_env_get	(	type(nnp_type), intent(in)	nnp_env,
		real(kind=dp), dimension(:, :), optional, pointer	nnp_forces,
		type(cp_subsys_type), optional, pointer	subsys,
		type(atomic_kind_type), dimension(:), optional, pointer	atomic_kind_set,
		type(particle_type), dimension(:), optional, pointer	particle_set,
		type(distribution_1d_type), optional, pointer	local_particles,
		type(molecule_kind_type), dimension(:), optional, pointer	molecule_kind_set,
		type(molecule_type), dimension(:), optional, pointer	molecule_set,
		type(distribution_1d_type), optional, pointer	local_molecules,
		type(section_vals_type), optional, pointer	nnp_input,
		type(section_vals_type), optional, pointer	force_env_input,
		type(cell_type), optional, pointer	cell,
		type(cell_type), optional, pointer	cell_ref,
		logical, intent(out), optional	use_ref_cell,
		real(kind=dp), intent(out), optional	nnp_potential_energy,
		type(virial_type), optional, pointer	virial
	)

Returns various attributes of the nnp environment.

Parameters

nnp_env	...
nnp_forces	...
subsys	the particles, molecules,... of this environment
atomic_kind_set	The set of all atomic kinds involved
particle_set	The set of all particles
local_particles	All particles on this particular node
molecule_kind_set	The set of all different molecule kinds involved
molecule_set	The set of all molecules
local_molecules	All molecules on this particular node
nnp_input	...
force_env_input	Pointer to the force_env input section
cell	The simulation cell
cell_ref	The reference simulation cell
use_ref_cell	Logical which indicates if reference simulation cell is used
nnp_potential_energy	...
virial	Dummy virial pointer

Date: 2020-10-10

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

Note: For possible missing arguments see the attributes of nnp_type

Definition at line 756 of file nnp_environment_types.F.

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◆ nnp_env_set()

subroutine, public nnp_environment_types::nnp_env_set	(	type(nnp_type), intent(inout)	nnp_env,
		real(kind=dp), dimension(:, :), optional, pointer	nnp_forces,
		type(cp_subsys_type), optional, pointer	subsys,
		type(atomic_kind_type), dimension(:), optional, pointer	atomic_kind_set,
		type(particle_type), dimension(:), optional, pointer	particle_set,
		type(distribution_1d_type), optional, pointer	local_particles,
		type(molecule_kind_type), dimension(:), optional, pointer	molecule_kind_set,
		type(molecule_type), dimension(:), optional, pointer	molecule_set,
		type(distribution_1d_type), optional, pointer	local_molecules,
		type(section_vals_type), optional, pointer	nnp_input,
		type(section_vals_type), optional, pointer	force_env_input,
		type(cell_type), optional, pointer	cell,
		type(cell_type), optional, pointer	cell_ref,
		logical, intent(in), optional	use_ref_cell,
		real(kind=dp), intent(in), optional	nnp_potential_energy
	)

Sets various attributes of the nnp environment.

Parameters

nnp_env	...
nnp_forces	...
subsys	the particles, molecules,... of this environment
atomic_kind_set	The set of all atomic kinds involved
particle_set	The set of all particles
local_particles	All particles on this particular node
molecule_kind_set	The set of all different molecule kinds involved
molecule_set	The set of all molecules
local_molecules	All molecules on this particular node
nnp_input	...
force_env_input	Pointer to the force_env input section
cell	...
cell_ref	The reference simulation cell
use_ref_cell	Logical which indicates if reference simulation cell is used
nnp_potential_energy	...

Date: 2020-10-10

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

Note: For possible missing arguments see the attributes of nnp_type

Definition at line 844 of file nnp_environment_types.F.

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Variable Documentation

◆ nnp_cut_cos

integer, parameter, public nnp_environment_types::nnp_cut_cos = 1

derived data types

Definition at line 73 of file nnp_environment_types.F.

◆ nnp_cut_tanh

integer, parameter, public nnp_environment_types::nnp_cut_tanh = 2

Definition at line 73 of file nnp_environment_types.F.

◆ nnp_actfnct_tanh

integer, parameter, public nnp_environment_types::nnp_actfnct_tanh = 1

Definition at line 77 of file nnp_environment_types.F.

◆ nnp_actfnct_gaus

integer, parameter, public nnp_environment_types::nnp_actfnct_gaus = 2

Definition at line 77 of file nnp_environment_types.F.

◆ nnp_actfnct_lin

integer, parameter, public nnp_environment_types::nnp_actfnct_lin = 3

Definition at line 77 of file nnp_environment_types.F.

◆ nnp_actfnct_cos

integer, parameter, public nnp_environment_types::nnp_actfnct_cos = 4

Definition at line 77 of file nnp_environment_types.F.

◆ nnp_actfnct_sig

integer, parameter, public nnp_environment_types::nnp_actfnct_sig = 5

Definition at line 77 of file nnp_environment_types.F.

◆ nnp_actfnct_invsig

integer, parameter, public nnp_environment_types::nnp_actfnct_invsig = 6

Definition at line 77 of file nnp_environment_types.F.

◆ nnp_actfnct_exp

integer, parameter, public nnp_environment_types::nnp_actfnct_exp = 7

Definition at line 77 of file nnp_environment_types.F.

◆ nnp_actfnct_softplus

integer, parameter, public nnp_environment_types::nnp_actfnct_softplus = 8

Definition at line 77 of file nnp_environment_types.F.

◆ nnp_actfnct_quad

integer, parameter, public nnp_environment_types::nnp_actfnct_quad = 9

Definition at line 77 of file nnp_environment_types.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ nnp_env_release()

◆ nnp_cell_list_cache_release()

◆ nnp_neighbor_interface_state_release()

◆ nnp_env_get()

◆ nnp_env_set()

Variable Documentation

◆ nnp_cut_cos

◆ nnp_cut_tanh

◆ nnp_actfnct_tanh

◆ nnp_actfnct_gaus

◆ nnp_actfnct_lin

◆ nnp_actfnct_cos

◆ nnp_actfnct_sig

◆ nnp_actfnct_invsig

◆ nnp_actfnct_exp

◆ nnp_actfnct_softplus

◆ nnp_actfnct_quad