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Data Fields
nnp_environment_types::nnp_type Type Reference

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

Data Fields

type(nnp_acsf_rad_type), dimension(:), pointer rad => NULL()
 
type(nnp_acsf_ang_type), dimension(:), pointer ang => NULL()
 
integer, dimension(:), allocatable n_rad
 
integer, dimension(:), allocatable n_ang
 
integer n_ele = -1
 
character(len=2), dimension(:), allocatable ele
 
integer, dimension(:), allocatable nuc_ele
 
logical scale_acsf = .FALSE.
 
logical scale_sigma_acsf = .FALSE.
 
logical center_acsf = .FALSE.
 
logical normnodes = .FALSE.
 
integer n_radgrp = -1
 
integer n_anggrp = -1
 
integer cut_type = -1
 
real(kind=dp) eshortmin = -1.0_dp
 
real(kind=dp) eshortmax = -1.0_dp
 
real(kind=dp) scmax = -1.0_dp
 
real(kind=dp) scmin = -1.0_dp
 
real(kind=dp) max_cut = -1.0_dp
 
real(kind=dp), dimension(:), allocatable atom_energies
 
type(nnp_arc_type), dimension(:), pointer arc => NULL()
 
integer n_committee = -1
 
integer n_hlayer = -1
 
integer n_layer = -1
 
integer, dimension(:), allocatable n_hnodes
 
integer, dimension(:), allocatable actfnct
 
integer expol = -1
 
logical output_expol = .FALSE.
 
integer num_atoms = -1
 
real(kind=dp), dimension(:, :), allocatable atomic_energy
 
real(kind=dp), dimension(:), allocatable committee_energy
 
integer, dimension(:), allocatable ele_ind
 
integer, dimension(:), allocatable nuc_atoms
 
integer, dimension(:), allocatable sort
 
integer, dimension(:), allocatable sort_inv
 
real(kind=dp), dimension(:, :), allocatable coord
 
real(kind=dp), dimension(:, :, :), allocatable myforce
 
real(kind=dp), dimension(:, :, :), allocatable committee_forces
 
real(kind=dp), dimension(:, :, :), allocatable committee_stress
 
character(len=default_string_length), dimension(:), allocatable atoms
 
real(kind=dp), dimension(:, :), allocatable nnp_forces
 
real(kind=dp) nnp_potential_energy = -1.0_dp
 
type(cp_subsys_type), pointer subsys => NULL()
 
type(section_vals_type), pointer nnp_input => NULL()
 
type(section_vals_type), pointer force_env_input => NULL()
 
type(cell_type), pointer cell => NULL()
 
type(cell_type), pointer cell_ref => NULL()
 
logical use_ref_cell = .FALSE.
 
logical bias = .FALSE.
 
logical bias_align = .FALSE.
 
real(kind=dp) bias_energy = -1.0_dp
 
real(kind=dp) bias_kb = -1.0_dp
 
real(kind=dp) bias_sigma0 = -1.0_dp
 
real(kind=dp) bias_sigma = -1.0_dp
 
real(kind=dp), dimension(:, :), allocatable bias_forces
 
real(kind=dp), dimension(:), allocatable bias_e_avrg
 

Detailed Description

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

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 83 of file nnp_environment_types.F.

Field Documentation

◆ rad

type(nnp_acsf_rad_type), dimension(:), pointer nnp_environment_types::nnp_type::rad => NULL()

Definition at line 84 of file nnp_environment_types.F.

◆ ang

type(nnp_acsf_ang_type), dimension(:), pointer nnp_environment_types::nnp_type::ang => NULL()

Definition at line 85 of file nnp_environment_types.F.

◆ n_rad

integer, dimension(:), allocatable nnp_environment_types::nnp_type::n_rad

Definition at line 86 of file nnp_environment_types.F.

◆ n_ang

integer, dimension(:), allocatable nnp_environment_types::nnp_type::n_ang

Definition at line 87 of file nnp_environment_types.F.

◆ n_ele

integer nnp_environment_types::nnp_type::n_ele = -1

Definition at line 88 of file nnp_environment_types.F.

◆ ele

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

Definition at line 89 of file nnp_environment_types.F.

◆ nuc_ele

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

Definition at line 90 of file nnp_environment_types.F.

◆ scale_acsf

logical nnp_environment_types::nnp_type::scale_acsf = .FALSE.

Definition at line 91 of file nnp_environment_types.F.

◆ scale_sigma_acsf

logical nnp_environment_types::nnp_type::scale_sigma_acsf = .FALSE.

Definition at line 92 of file nnp_environment_types.F.

◆ center_acsf

logical nnp_environment_types::nnp_type::center_acsf = .FALSE.

Definition at line 93 of file nnp_environment_types.F.

◆ normnodes

logical nnp_environment_types::nnp_type::normnodes = .FALSE.

Definition at line 94 of file nnp_environment_types.F.

◆ n_radgrp

integer nnp_environment_types::nnp_type::n_radgrp = -1

Definition at line 95 of file nnp_environment_types.F.

◆ n_anggrp

integer nnp_environment_types::nnp_type::n_anggrp = -1

Definition at line 96 of file nnp_environment_types.F.

◆ cut_type

integer nnp_environment_types::nnp_type::cut_type = -1

Definition at line 97 of file nnp_environment_types.F.

◆ eshortmin

real(kind=dp) nnp_environment_types::nnp_type::eshortmin = -1.0_dp

Definition at line 98 of file nnp_environment_types.F.

◆ eshortmax

real(kind=dp) nnp_environment_types::nnp_type::eshortmax = -1.0_dp

Definition at line 99 of file nnp_environment_types.F.

◆ scmax

real(kind=dp) nnp_environment_types::nnp_type::scmax = -1.0_dp

Definition at line 100 of file nnp_environment_types.F.

◆ scmin

real(kind=dp) nnp_environment_types::nnp_type::scmin = -1.0_dp

Definition at line 101 of file nnp_environment_types.F.

◆ max_cut

real(kind=dp) nnp_environment_types::nnp_type::max_cut = -1.0_dp

Definition at line 102 of file nnp_environment_types.F.

◆ atom_energies

real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_type::atom_energies

Definition at line 103 of file nnp_environment_types.F.

◆ arc

type(nnp_arc_type), dimension(:), pointer nnp_environment_types::nnp_type::arc => NULL()

Definition at line 104 of file nnp_environment_types.F.

◆ n_committee

integer nnp_environment_types::nnp_type::n_committee = -1

Definition at line 105 of file nnp_environment_types.F.

◆ n_hlayer

integer nnp_environment_types::nnp_type::n_hlayer = -1

Definition at line 106 of file nnp_environment_types.F.

◆ n_layer

integer nnp_environment_types::nnp_type::n_layer = -1

Definition at line 107 of file nnp_environment_types.F.

◆ n_hnodes

integer, dimension(:), allocatable nnp_environment_types::nnp_type::n_hnodes

Definition at line 108 of file nnp_environment_types.F.

◆ actfnct

integer, dimension(:), allocatable nnp_environment_types::nnp_type::actfnct

Definition at line 109 of file nnp_environment_types.F.

◆ expol

integer nnp_environment_types::nnp_type::expol = -1

Definition at line 110 of file nnp_environment_types.F.

◆ output_expol

logical nnp_environment_types::nnp_type::output_expol = .FALSE.

Definition at line 111 of file nnp_environment_types.F.

◆ num_atoms

integer nnp_environment_types::nnp_type::num_atoms = -1

Definition at line 113 of file nnp_environment_types.F.

◆ atomic_energy

real(kind=dp), dimension(:, :), allocatable nnp_environment_types::nnp_type::atomic_energy

Definition at line 114 of file nnp_environment_types.F.

◆ committee_energy

real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_type::committee_energy

Definition at line 115 of file nnp_environment_types.F.

◆ ele_ind

integer, dimension(:), allocatable nnp_environment_types::nnp_type::ele_ind

Definition at line 116 of file nnp_environment_types.F.

◆ nuc_atoms

integer, dimension(:), allocatable nnp_environment_types::nnp_type::nuc_atoms

Definition at line 116 of file nnp_environment_types.F.

◆ sort

integer, dimension(:), allocatable nnp_environment_types::nnp_type::sort

Definition at line 116 of file nnp_environment_types.F.

◆ sort_inv

integer, dimension(:), allocatable nnp_environment_types::nnp_type::sort_inv

Definition at line 116 of file nnp_environment_types.F.

◆ coord

real(kind=dp), dimension(:, :), allocatable nnp_environment_types::nnp_type::coord

Definition at line 117 of file nnp_environment_types.F.

◆ myforce

real(kind=dp), dimension(:, :, :), allocatable nnp_environment_types::nnp_type::myforce

Definition at line 118 of file nnp_environment_types.F.

◆ committee_forces

real(kind=dp), dimension(:, :, :), allocatable nnp_environment_types::nnp_type::committee_forces

Definition at line 119 of file nnp_environment_types.F.

◆ committee_stress

real(kind=dp), dimension(:, :, :), allocatable nnp_environment_types::nnp_type::committee_stress

Definition at line 119 of file nnp_environment_types.F.

◆ atoms

character(len=default_string_length), dimension(:), allocatable nnp_environment_types::nnp_type::atoms

Definition at line 120 of file nnp_environment_types.F.

◆ nnp_forces

real(kind=dp), dimension(:, :), allocatable nnp_environment_types::nnp_type::nnp_forces

Definition at line 122 of file nnp_environment_types.F.

◆ nnp_potential_energy

real(kind=dp) nnp_environment_types::nnp_type::nnp_potential_energy = -1.0_dp

Definition at line 123 of file nnp_environment_types.F.

◆ subsys

type(cp_subsys_type), pointer nnp_environment_types::nnp_type::subsys => NULL()

Definition at line 124 of file nnp_environment_types.F.

◆ nnp_input

type(section_vals_type), pointer nnp_environment_types::nnp_type::nnp_input => NULL()

Definition at line 125 of file nnp_environment_types.F.

◆ force_env_input

type(section_vals_type), pointer nnp_environment_types::nnp_type::force_env_input => NULL()

Definition at line 126 of file nnp_environment_types.F.

◆ cell

type(cell_type), pointer nnp_environment_types::nnp_type::cell => NULL()

Definition at line 127 of file nnp_environment_types.F.

◆ cell_ref

type(cell_type), pointer nnp_environment_types::nnp_type::cell_ref => NULL()

Definition at line 128 of file nnp_environment_types.F.

◆ use_ref_cell

logical nnp_environment_types::nnp_type::use_ref_cell = .FALSE.

Definition at line 129 of file nnp_environment_types.F.

◆ bias

logical nnp_environment_types::nnp_type::bias = .FALSE.

Definition at line 131 of file nnp_environment_types.F.

◆ bias_align

logical nnp_environment_types::nnp_type::bias_align = .FALSE.

Definition at line 132 of file nnp_environment_types.F.

◆ bias_energy

real(kind=dp) nnp_environment_types::nnp_type::bias_energy = -1.0_dp

Definition at line 133 of file nnp_environment_types.F.

◆ bias_kb

real(kind=dp) nnp_environment_types::nnp_type::bias_kb = -1.0_dp

Definition at line 134 of file nnp_environment_types.F.

◆ bias_sigma0

real(kind=dp) nnp_environment_types::nnp_type::bias_sigma0 = -1.0_dp

Definition at line 135 of file nnp_environment_types.F.

◆ bias_sigma

real(kind=dp) nnp_environment_types::nnp_type::bias_sigma = -1.0_dp

Definition at line 136 of file nnp_environment_types.F.

◆ bias_forces

real(kind=dp), dimension(:, :), allocatable nnp_environment_types::nnp_type::bias_forces

Definition at line 137 of file nnp_environment_types.F.

◆ bias_e_avrg

real(kind=dp), dimension(:), allocatable nnp_environment_types::nnp_type::bias_e_avrg

Definition at line 138 of file nnp_environment_types.F.

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