nnp_environment_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	nnp_environment_types::nnp_type
	Main data type collecting all relevant data for neural network potentials. More...
type	nnp_environment_types::nnp_acsf_rad_type
	Set of radial symmetry function type. More...
type	nnp_environment_types::nnp_acsf_ang_type
	Set of angular symmetry function type. More...
type	nnp_environment_types::nnp_neighbor_type
	Contains neighbors list of an atom. More...
type	nnp_environment_types::nnp_arc_type
	Data type for artificial neural networks. More...

Modules
module	nnp_environment_types
	Data types for neural network potentials.

Functions/Subroutines
subroutine, public	nnp_environment_types::nnp_env_release (nnp_env)
	Release data structure that holds all the information for neural network potentials.
subroutine, public	nnp_environment_types::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_environment_types::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_environment_types::nnp_cut_cos = 1
	derived data types
integer, parameter, public	nnp_environment_types::nnp_cut_tanh = 2
integer, parameter, public	nnp_environment_types::nnp_actfnct_tanh = 1
integer, parameter, public	nnp_environment_types::nnp_actfnct_gaus = 2
integer, parameter, public	nnp_environment_types::nnp_actfnct_lin = 3
integer, parameter, public	nnp_environment_types::nnp_actfnct_cos = 4
integer, parameter, public	nnp_environment_types::nnp_actfnct_sig = 5
integer, parameter, public	nnp_environment_types::nnp_actfnct_invsig = 6
integer, parameter, public	nnp_environment_types::nnp_actfnct_exp = 7
integer, parameter, public	nnp_environment_types::nnp_actfnct_softplus = 8
integer, parameter, public	nnp_environment_types::nnp_actfnct_quad = 9