Index

A

AED Atom (C++ struct) Atom::Atom (C++ function), [1] Atom::force (C++ member)

Atom::is_the_same (C++ function) Atom::operator<< (C++ function) Atom::operator== (C++ function) Atom::position (C++ member)

B

BF_Base (C++ struct) BF_Linear (C++ struct), [1] BF_Linear::BF_Linear (C++ function), [1] BF_Linear::epredict (C++ function) BF_Linear::fpredict (C++ function), [1] BF_Linear::get_label (C++ function)

BF_Linear::label (C++ member) BF_Polynomial2 (C++ struct), [1] BF_Polynomial2::BF_Polynomial2 (C++ function), [1] BF_Polynomial2::epredict (C++ function) BF_Polynomial2::fpredict (C++ function), [1] BF_Polynomial2::get_label (C++ function) BF_Polynomial2::label (C++ member)

C

Config (C++ class) Config::add (C++ function), [1] Config::check (C++ function) Config::check_for_predict (C++ function) Config::check_for_training (C++ function) Config::check_pot_file (C++ function) Config::clear (C++ function) Config::Config (C++ function), [1] Config::exist (C++ function) Config::get (C++ function), [1], [2] Config::operator() (C++ function)

Config::operator== (C++ function) Config::remove (C++ function) Config::size (C++ function) Cut_Base (C++ class) Cut_Cos (C++ class), [1] Cut_CosS (C++ class) Cut_Dummy (C++ class), [1] Cut_Poly (C++ class) Cut_PolyS (C++ class) Cut_PT (C++ class) Cut_Tanh (C++ class), [1]

D

D2_Base (C++ class) D2_Base::calc_aed (C++ function) D2_Base::calc_all (C++ function) D2_Base::calc_dXijdri (C++ function) D2_Base::calc_fd_approx (C++ function) D2_Blip (C++ class), [1] D2_Blip::calc_aed (C++ function) D2_Blip::calc_all (C++ function) D2_Blip::calc_dXijdri (C++ function) D2_Blip::init (C++ function) D2_Blip::label (C++ function) D2_BP (C++ class), [1] D2_BP::calc_aed (C++ function) D2_BP::calc_all (C++ function) D2_BP::calc_dXijdri (C++ function) D2_BP::init (C++ function) D2_BP::label (C++ function) D2_Dummy (C++ class), [1] D2_Dummy::calc_aed (C++ function) D2_Dummy::calc_all (C++ function) D2_Dummy::calc_dXijdri (C++ function) D2_Dummy::init (C++ function) D2_Dummy::label (C++ function) D2_EAM (C++ class), [1] D2_EAM::calc_aed (C++ function) D2_EAM::calc_all (C++ function) D2_EAM::calc_dXijdri (C++ function) D2_EAM::init (C++ function) D2_EAM::label (C++ function) D2_LJ (C++ class), [1] D2_LJ::calc_aed (C++ function) D2_LJ::calc_all (C++ function) D2_LJ::calc_dXijdri (C++ function) D2_LJ::init (C++ function) D2_LJ::label (C++ function) D2_MIE (C++ class) D2_mJoin (C++ class), [1] D2_mJoin::calc_aed (C++ function) D2_mJoin::calc_all (C++ function) D2_mJoin::calc_dXijdri (C++ function) D2_mJoin::init (C++ function) D2_mJoin::label (C++ function) D2_ZBL (C++ class) DescriptorsCalc (C++ class) DescriptorsCalc::calc (C++ function), [1] DescriptorsCalc::calc_rho (C++ function) DescriptorsCalc::DescriptorsCalc (C++ function), [1]

DesignMatrix (C++ class) DesignMatrix::build (C++ function), [1] DesignMatrix::DesignMatrix (C++ function) DM_Base (C++ class) DM_Base::calc_aed (C++ function) DM_Base::calc_dXijdri (C++ function), [1] DM_Base::calc_dXijdri_dXjidri (C++ function) DM_Base::calc_rho (C++ function) DM_Base::calc_rho_mb (C++ function) DM_Base::init_rhoi (C++ function) DM_Base::label (C++ function) DM_Base::rhoi_size (C++ function) DM_Base::rhoip_size (C++ function) DM_Base::size (C++ function) DM_Blip (C++ class) DM_Dummy (C++ class), [1] DM_Dummy::calc_aed (C++ function) DM_Dummy::calc_dXijdri (C++ function) DM_Dummy::calc_dXijdri_dXjidri (C++ function) DM_Dummy::calc_rho (C++ function) DM_Dummy::init (C++ function) DM_Dummy::init_rhoi (C++ function) DM_Dummy::label (C++ function) DM_EAD (C++ class), [1] DM_EAD::calc_aed (C++ function) DM_EAD::calc_dXijdri (C++ function) DM_EAD::calc_dXijdri_dXjidri (C++ function) DM_EAD::calc_rho (C++ function) DM_EAD::init (C++ function) DM_EAD::init_rhoi (C++ function) DM_EAD::label (C++ function) DM_EAM (C++ class), [1] DM_EAM::calc_aed (C++ function) DM_EAM::calc_dXijdri (C++ function) DM_EAM::calc_dXijdri_dXjidri (C++ function) DM_EAM::calc_rho (C++ function) DM_EAM::init (C++ function) DM_EAM::init_rhoi (C++ function) DM_EAM::label (C++ function) DM_mEAD (C++ class) DM_mJoin (C++ class), [1] DM_mJoin::calc_aed (C++ function) DM_mJoin::calc_dXijdri (C++ function) DM_mJoin::calc_dXijdri_dXjidri (C++ function) DM_mJoin::calc_rho (C++ function) DM_mJoin::init (C++ function) DM_mJoin::init_rhoi (C++ function) DM_mJoin::label (C++ function)

F

F_RLR (C++ class) FD

Function_Base (C++ struct) Function_Base::get_label (C++ function)

K

Kern_Base (C++ class) Kern_Base::get_basis (C++ function), [1] Kern_Base::prime (C++ function) Kern_Base::set_basis (C++ function) Kern_Linear (C++ class), [1] Kern_Linear::get_label (C++ function) Kern_Linear::label (C++ member) Kern_Linear::prime (C++ function) Kern_Linear::set_basis (C++ function) Kern_LQ (C++ class), [1] Kern_LQ::get_label (C++ function) Kern_LQ::label (C++ member) Kern_LQ::prime (C++ function) Kern_Polynomial (C++ class), [1]

Kern_Polynomial::get_label (C++ function) Kern_Polynomial::label (C++ member) Kern_Polynomial::prime (C++ function) Kern_Quadratic (C++ class), [1] Kern_Quadratic::get_label (C++ function) Kern_Quadratic::label (C++ member) Kern_Quadratic::prime (C++ function) Kern_RBF (C++ class), [1] Kern_RBF::get_label (C++ function) Kern_RBF::Kern_RBF (C++ function) Kern_RBF::prime (C++ function) Kern_Sigmoid (C++ class), [1] Kern_Sigmoid::get_label (C++ function) Kern_Sigmoid::Kern_Sigmoid (C++ function) Kern_Sigmoid::prime (C++ function)

M

M_BLR (C++ class), [1] M_BLR::epredict (C++ function) M_BLR::fpredict (C++ function), [1] M_BLR::get_param_file (C++ function) M_BLR::M_BLR (C++ function), [1] M_BLR::predict (C++ function), [1] M_BLR::train (C++ function), [1] M_Core (C++ class) M_Core::get_weights (C++ function) M_Core::get_weights_uncertainty (C++ function) M_Core::is_trained (C++ function) M_Core::predict (C++ function)

M_Core::set_weights (C++ function) M_Core::trained (C++ member) M_Core::verbose (C++ member) M_Core::weights (C++ member) M_Core::~M_Core (C++ function) M_KRR (C++ class), [1] M_KRR::epredict (C++ function) M_KRR::fpredict (C++ function), [1] M_KRR::get_param_file (C++ function) M_KRR::M_KRR (C++ function), [1] M_KRR::predict (C++ function), [1] M_KRR::train (C++ function), [1]

N

NNFinder (C++ class)

NNFinder::calc (C++ function), [1] NNFinder::NNFinder (C++ function)

S

StDescriptors (C++ struct) StDescriptors::aeds (C++ member) StDescriptors::fd (C++ member) StDescriptors::normalised (C++ member) StDescriptors::StDescriptors (C++ function), [1] StDescriptorsDB (C++ struct) StDescriptorsDB::add (C++ function) StDescriptorsDB::operator() (C++ function) StDescriptorsDB::size (C++ function) StDescriptorsDB::StDescriptorsDB (C++ function) Structure (C++ struct) Structure::add_atom (C++ function) Structure::atoms (C++ member) Structure::cell (C++ member) Structure::clear_nn (C++ function) Structure::dump_to_file (C++ function), [1] Structure::energy (C++ member) Structure::eweight (C++ member) Structure::fweight (C++ member) Structure::get_density (C++ function) Structure::get_nn_iindex (C++ function) Structure::get_pressure (C++ function) Structure::get_temperature (C++ function) Structure::get_unique_elements (C++ function) Structure::get_virial_pressure (C++ function) Structure::get_volume (C++ function) Structure::is_the_same (C++ function) Structure::label (C++ member) Structure::natoms (C++ function)

Structure::near_neigh_atoms (C++ member) Structure::near_neigh_idx (C++ member) Structure::near_neigh_shift (C++ member) Structure::nn_pos (C++ function) Structure::nn_size (C++ function) Structure::operator() (C++ function) Structure::operator<< (C++ function) Structure::operator== (C++ function) Structure::read (C++ function), [1] Structure::remove_atom (C++ function) Structure::save (C++ function), [1] Structure::stress (C++ member) Structure::Structure (C++ function) Structure::sweight (C++ member) Structure::T (C++ member) StructureDB (C++ struct) StructureDB::add (C++ function), [1], [2], [3], [4] StructureDB::calc_natoms (C++ function), [1] StructureDB::check_atoms_key (C++ function) StructureDB::check_watoms_key (C++ function) StructureDB::count (C++ function), [1] StructureDB::dbidx (C++ member) StructureDB::dump_to_file (C++ function) StructureDB::find_unique_elements (C++ function), [1] StructureDB::get_unique_elements (C++ function) StructureDB::operator() (C++ function), [1] StructureDB::operator<< (C++ function) StructureDB::remove (C++ function) StructureDB::size (C++ function), [1] StructureDB::StructureDB (C++ function), [1]