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descriptors_noncommercial_types.inc
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! HND XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
! HND X
! HND X GAP (Gaussian Approximation Potental)
! HND X
! HND X
! HND X Portions of GAP were written by Albert Bartok-Partay, Gabor Csanyi,
! HND X Copyright 2006-2021.
! HND X
! HND X Portions of GAP were written by Noam Bernstein as part of
! HND X his employment for the U.S. Government, and are not subject
! HND X to copyright in the USA.
! HND X
! HND X GAP is published and distributed under the
! HND X Academic Software License v1.0 (ASL)
! HND X
! HND X GAP is distributed in the hope that it will be useful for non-commercial
! HND X academic research, but WITHOUT ANY WARRANTY; without even the implied
! HND X warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
! HND X ASL for more details.
! HND X
! HND X You should have received a copy of the ASL along with this program
! HND X (e.g. in a LICENSE.md file); if not, you can write to the original licensors,
! HND X Gabor Csanyi or Albert Bartok-Partay. The ASL is also published at
! HND X http://github.com/gabor1/ASL
! HND X
! HND X When using this software, please cite the following reference:
! HND X
! HND X A. P. Bartok et al Physical Review Letters vol 104 p136403 (2010)
! HND X
! HND X When using the SOAP kernel or its variants, please additionally cite:
! HND X
! HND X A. P. Bartok et al Physical Review B vol 87 p184115 (2013)
! HND X
! HND XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
!
!
! This file contains descriptors written by others, not A. P. Bartok and Gabor Csanyi
! and the code here is owned by their respective authors, as indicated below.
!
!!!! Author: Wojciech Slachta
type bond_real_space
real(dp) :: bond_cutoff
real(dp) :: bond_transition_width
real(dp) :: cutoff
real(dp) :: transition_width
real(dp) :: atom_sigma
integer :: max_neighbours
logical :: initialised = .false.
endtype bond_real_space
!!!! Authors: Alan Nichol and S. T. John
type AN_monomer
real(dp) :: cutoff
integer :: atomic_number
integer :: N
logical :: initialised = .false.
logical :: do_atomic = .false.
endtype AN_monomer
type general_monomer
type(permutation_data_type) :: permutation_data
integer, dimension(:), allocatable :: signature
real(dp) :: cutoff, cutoff_transition_width
logical :: atom_ordercheck, internal_swaps_only
logical :: strict
real(dp) :: power
logical :: initialised = .false.
endtype general_monomer
type general_dimer
type(permutation_data_type) :: permutation_data
integer, dimension(:), allocatable :: signature_one, signature_two
integer, dimension(:,:), allocatable :: component_atoms
real(dp) :: cutoff, cutoff_transition_width, monomer_one_cutoff, monomer_two_cutoff
logical :: atom_ordercheck, internal_swaps_only, use_smooth_cutoff, monomers_identical,double_count
logical :: strict, use_com, mpifind, strict_mask
type(transfer_parameters_type) :: transfer_parameters
logical :: initialised = .false.
logical, dimension(:), allocatable :: is_intermolecular, cutoff_contributor
real(dp) :: power,dist_shift
endtype general_dimer
type general_trimer
type(permutation_data_type) :: permutation_data
integer, dimension(:), allocatable :: signature_one, signature_two, signature_three
integer, dimension(:,:), allocatable :: component_atoms
real(dp) :: cutoff, cutoff_transition_width, monomer_one_cutoff, monomer_two_cutoff, monomer_three_cutoff
logical :: atom_ordercheck, internal_swaps_only, use_smooth_cutoff, one_two_identical, one_three_identical, two_three_identical
logical :: strict, use_com, mpifind
logical :: initialised = .false.
logical, dimension(:), allocatable :: is_intermolecular, cutoff_contributor
real(dp) :: power,dist_shift
endtype general_trimer
type molecule_lo_d
type(permutation_data_type) :: permutation_data
type(Atoms) :: template_atoms
integer :: n_atoms, max_dimension ! max_dimension is descriptor dimension if include all interatomic distances
integer, dimension(:), allocatable :: signature, included_components
integer, dimension(:,:), allocatable :: component_atoms
real(dp) :: cutoff, cutoff_transition_width
integer :: neighbour_graph_depth
logical :: atom_ordercheck, use_smooth_cutoff
logical :: initialised = .false.
type(Table) :: bonds, atom_pairs
integer :: distance_transform
endtype molecule_lo_d
type com_dimer
integer, dimension(:), allocatable :: signature_one, signature_two
real(dp) :: cutoff, cutoff_transition_width, monomer_one_cutoff, monomer_two_cutoff
logical :: atom_ordercheck, use_smooth_cutoff, monomers_identical
logical :: strict, mpifind
type(transfer_parameters_type) :: transfer_parameters
logical :: initialised = .false.
logical, dimension(:), allocatable :: is_intermolecular, cutoff_contributor
endtype com_dimer
!!!!! Authors: A. P. Bartok and Miguel Caro
type soap_express
! User controllable parameters
real(dp) :: cutoff
real(dp) :: cutoff_transition_width
real(dp) :: cutoff_decay_rate
real(dp) :: atom_sigma_radial, atom_sigma_angular, central_weight, covariance_sigma0, &
atom_sigma_scaling_radial, atom_sigma_scaling_angular, amplitude_scaling
integer :: l_max, n_max
! Internal pre-initialised variables
real(dp), dimension(:,:), allocatable :: basis_transformation_coefficients, &
overlap
real(dp), dimension(:), allocatable :: semifactorial_table, Y_lm_prefactor
integer :: angular_array_size
logical :: initialised = .false.
endtype soap_express