Set of angular 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	zeta

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

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

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	ele1

character(len=2), dimension(:), allocatable	ele2

integer, dimension(:), allocatable	nuc_ele1

integer, dimension(:), allocatable	nuc_ele2

integer	n_symfgrp

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

Detailed Description

Set of angular symmetry function type.

Parameters

y	- acsf value - DIM(n_ang)
funccut	- distance cutoff bohr - DIM(n_ang)
eta	- eta param. of angular sym fncts bohr^-2 - DIM(n_ang)
zeta	- zeta param. of angular sym fncts DIM(n_ang)
lam	- lambda param. of angular sym fncts DIM(n_ang)
loc_min	- minimum of the sym fnct DIM(n_ang)
loc_max	- maximum of the sym fnct DIM(n_ang)
loc_av	- average of the sym fnct DIM(n_ang)
sigma	- SD of the sym fnc DIM(n_ang)
ele1,ele2	- elements associated to the sym fnct DIM(n_ang)
nuc_ele2,nuc_ele2	- associated atomic numbers DIM(n_ang)

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 204 of file nnp_environment_types.F.

Field Documentation

◆ y

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

Definition at line 205 of file nnp_environment_types.F.

◆ funccut

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

Definition at line 206 of file nnp_environment_types.F.

◆ eta

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

Definition at line 207 of file nnp_environment_types.F.

◆ zeta

real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_acsf_ang_type::zeta

Definition at line 208 of file nnp_environment_types.F.

◆ prefzeta

real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_acsf_ang_type::prefzeta

Definition at line 209 of file nnp_environment_types.F.

◆ lam

real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_acsf_ang_type::lam

Definition at line 210 of file nnp_environment_types.F.

◆ loc_min

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

Definition at line 211 of file nnp_environment_types.F.

◆ loc_max

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

Definition at line 212 of file nnp_environment_types.F.

◆ loc_av

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

Definition at line 213 of file nnp_environment_types.F.

◆ sigma

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

Definition at line 214 of file nnp_environment_types.F.

◆ ele1

character(len=2), dimension(:), allocatable nnp_environment_types::nnp_acsf_ang_type::ele1

Definition at line 215 of file nnp_environment_types.F.

◆ ele2

character(len=2), dimension(:), allocatable nnp_environment_types::nnp_acsf_ang_type::ele2

Definition at line 216 of file nnp_environment_types.F.

◆ nuc_ele1

integer, dimension(:), allocatable nnp_environment_types::nnp_acsf_ang_type::nuc_ele1

Definition at line 217 of file nnp_environment_types.F.

◆ nuc_ele2

integer, dimension(:), allocatable nnp_environment_types::nnp_acsf_ang_type::nuc_ele2

Definition at line 218 of file nnp_environment_types.F.

◆ n_symfgrp

integer nnp_environment_types::nnp_acsf_ang_type::n_symfgrp

Definition at line 219 of file nnp_environment_types.F.

◆ symfgrp

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

Definition at line 220 of file nnp_environment_types.F.

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

nnp_environment_types.F

Data Fields