nnp_acsf.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	nnp_acsf
	Functionality for atom centered symmetry functions for neural network potentials.

Functions/Subroutines
subroutine, public	nnp_acsf::nnp_calc_acsf (nnp, i, dsymdxyz, stress)
	Calculate atom centered symmetry functions for given atom i.
subroutine, public	nnp_acsf::nnp_sort_ele (ele, nuc_ele)
	Sort element array according to atomic number.
subroutine, public	nnp_acsf::nnp_sort_acsf (nnp)
	Sort symmetry functions according to different criteria.
subroutine, public	nnp_acsf::nnp_init_acsf_groups (nnp)
	Initialize symmetry function groups.
subroutine, public	nnp_acsf::nnp_write_acsf (nnp, para_env, printtag)
	Write symmetry function information.