Set of radial symmetry function type. More...

Data Fields
real(kind=dp), dimension(:), allocatable	y

real(kind=dp), dimension(:), allocatable	funccut

real(kind=dp), dimension(:), allocatable	eta

real(kind=dp), dimension(:), allocatable	rs

real(kind=dp), dimension(:), allocatable	loc_min

real(kind=dp), dimension(:), allocatable	loc_max

real(kind=dp), dimension(:), allocatable	loc_av

real(kind=dp), dimension(:), allocatable	sigma

character(len=2), dimension(:), allocatable	ele

integer, dimension(:), allocatable	nuc_ele

integer	n_symfgrp

type(nnp_symfgrp_type), dimension(:), allocatable	symfgrp

Detailed Description

Set of radial symmetry function type.

Parameters

y	- acsf value - DIM(n_rad)
funccut	- distance cutoff bohr - DIM(n_rad)
eta	- eta parameter of radial sym fncts bohr^-2 - DIM(n_rad)
rs	- r shift parameter of radial sym fncts bohr - DIM(n_rad)
loc_min	- minimum of the sym fnct DIM(n_rad)
loc_max	- maximum of the sym fnct DIM(n_rad)
loc_av	- average of the sym fnct DIM(n_rad)
sigma	- SD of the sym fnc DIM(n_rad)
ele	- element associated to the sym fnct DIM(n_rad)
nuc_ele	- associated atomic number DIM(n_rad)

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

Date: 2020-10-10

Definition at line 173 of file nnp_environment_types.F.

Field Documentation

◆ y

real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_acsf_rad_type::y

Definition at line 174 of file nnp_environment_types.F.

◆ funccut

real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_acsf_rad_type::funccut

Definition at line 175 of file nnp_environment_types.F.

◆ eta

real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_acsf_rad_type::eta

Definition at line 176 of file nnp_environment_types.F.

◆ rs

real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_acsf_rad_type::rs

Definition at line 177 of file nnp_environment_types.F.

◆ loc_min

real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_acsf_rad_type::loc_min

Definition at line 178 of file nnp_environment_types.F.

◆ loc_max

real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_acsf_rad_type::loc_max

Definition at line 179 of file nnp_environment_types.F.

◆ loc_av

real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_acsf_rad_type::loc_av

Definition at line 180 of file nnp_environment_types.F.

◆ sigma

real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_acsf_rad_type::sigma

Definition at line 181 of file nnp_environment_types.F.

◆ ele

character(len=2), dimension(:), allocatable nnp_environment_types::nnp_acsf_rad_type::ele

Definition at line 182 of file nnp_environment_types.F.

◆ nuc_ele

integer, dimension(:), allocatable nnp_environment_types::nnp_acsf_rad_type::nuc_ele

Definition at line 183 of file nnp_environment_types.F.

◆ n_symfgrp

integer nnp_environment_types::nnp_acsf_rad_type::n_symfgrp

Definition at line 184 of file nnp_environment_types.F.

◆ symfgrp

type(nnp_symfgrp_type), dimension(:), allocatable nnp_environment_types::nnp_acsf_rad_type::symfgrp

Definition at line 185 of file nnp_environment_types.F.

The documentation for this type was generated from the following file:

nnp_environment_types.F

Data Fields