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General
Introduction
Quick Start
Config KEYS
Glossary
API Examples
Contact & Contribute
MIT Licence
API
Atom
Structure
StructureDB
StDescriptors
StDescriptorsDB
NNFiner
DescriptorsCalc
Cutoffs
Config
Descriptors
Kernels
Basis Functions
Models
DesignMatrix
Func_Base
Ta-dah!
Index
Index
A
|
B
|
C
|
D
|
F
|
K
|
M
|
N
|
S
A
AED
Atom (C++ struct)
Atom::Atom (C++ function)
,
[1]
Atom::force (C++ member)
Atom::operator<< (C++ function)
Atom::operator== (C++ function)
Atom::position (C++ member)
B
BF_Base (C++ struct)
BF_Base::get_label (C++ function)
BF_Base::verbose (C++ member)
BF_Linear (C++ struct)
BF_Linear::get_label (C++ function)
BF_Polynomial2 (C++ struct)
BF_Polynomial2::get_label (C++ function)
C
Config (C++ class)
Config::add (C++ function)
,
[1]
Config::check_for_predict (C++ function)
Config::check_for_training (C++ function)
Config::check_pot_file (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)
Cut_Dummy (C++ class)
Cut_Poly2 (C++ class)
Cut_Tanh (C++ class)
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_Base::label (C++ function)
D2_Blip (C++ class)
D2_Blip::calc_aed (C++ function)
D2_Blip::calc_all (C++ function)
D2_Blip::calc_dXijdri (C++ function)
D2_Blip::label (C++ function)
D2_Blip::size (C++ function)
D2_BP (C++ class)
D2_BP::calc_aed (C++ function)
D2_BP::calc_all (C++ function)
D2_BP::calc_dXijdri (C++ function)
D2_BP::label (C++ function)
D2_BP::size (C++ function)
D2_Dummy (C++ class)
D2_Dummy::calc_aed (C++ function)
D2_Dummy::calc_all (C++ function)
D2_Dummy::calc_dXijdri (C++ function)
D2_Dummy::label (C++ function)
D2_Dummy::size (C++ function)
D2_EAM (C++ class)
D2_EAM::calc_aed (C++ function)
D2_EAM::calc_all (C++ function)
D2_EAM::calc_dXijdri (C++ function)
D2_EAM::label (C++ function)
D2_EAM::size (C++ function)
D2_LJ (C++ class)
D2_LJ::calc_aed (C++ function)
D2_LJ::calc_all (C++ function)
D2_LJ::calc_dXijdri (C++ function)
D2_LJ::label (C++ function)
D2_LJ::size (C++ function)
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)
DM_Base::calc_dXijdri_dXjidri (C++ function)
DM_Base::calc_rho (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_Dummy (C++ class)
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_rhoi (C++ function)
DM_Dummy::label (C++ function)
DM_Dummy::rhoi_size (C++ function)
DM_Dummy::rhoip_size (C++ function)
DM_Dummy::size (C++ function)
DM_EAD (C++ class)
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_rhoi (C++ function)
DM_EAD::label (C++ function)
DM_EAD::rhoi_size (C++ function)
DM_EAD::rhoip_size (C++ function)
DM_EAD::size (C++ function)
DM_EAM (C++ class)
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_rhoi (C++ function)
DM_EAM::label (C++ function)
DM_EAM::rhoi_size (C++ function)
DM_EAM::rhoip_size (C++ function)
DM_EAM::size (C++ function)
F
FD
Func_Base (C++ struct)
Func_Base::get_label (C++ function)
K
Kern_Base (C++ class)
Kern_Base::derivative (C++ function)
Kern_Base::get_label (C++ function)
Kern_Base::operator() (C++ function)
Kern_Base::prime (C++ function)
Kern_Base::set_basis (C++ function)
Kern_Linear (C++ class)
Kern_Linear::derivative (C++ function)
Kern_Linear::get_label (C++ function)
Kern_Linear::label (C++ member)
Kern_Linear::operator() (C++ function)
Kern_Linear::prime (C++ function)
Kern_Linear::set_basis (C++ function)
Kern_LQ (C++ class)
Kern_LQ::derivative (C++ function)
Kern_LQ::get_label (C++ function)
Kern_LQ::label (C++ member)
Kern_LQ::operator() (C++ function)
Kern_LQ::prime (C++ function)
Kern_Polynomial (C++ class)
Kern_Polynomial::derivative (C++ function)
Kern_Polynomial::get_label (C++ function)
Kern_Polynomial::label (C++ member)
Kern_Polynomial::operator() (C++ function)
Kern_Polynomial::prime (C++ function)
Kern_Quadratic (C++ class)
Kern_Quadratic::derivative (C++ function)
Kern_Quadratic::get_label (C++ function)
Kern_Quadratic::label (C++ member)
Kern_Quadratic::operator() (C++ function)
Kern_Quadratic::prime (C++ function)
Kern_RBF (C++ class)
Kern_RBF::derivative (C++ function)
Kern_RBF::get_label (C++ function)
Kern_RBF::Kern_RBF (C++ function)
Kern_RBF::operator() (C++ function)
Kern_RBF::prime (C++ function)
Kern_Sigmoid (C++ class)
Kern_Sigmoid::derivative (C++ function)
Kern_Sigmoid::get_label (C++ function)
Kern_Sigmoid::Kern_Sigmoid (C++ function)
Kern_Sigmoid::operator() (C++ function)
Kern_Sigmoid::prime (C++ function)
M
M_Base (C++ class)
M_Base::epredict (C++ function)
,
[1]
M_Base::fpredict (C++ function)
,
[1]
,
[2]
,
[3]
M_Base::predict (C++ function)
,
[1]
,
[2]
M_Base::spredict (C++ function)
,
[1]
,
[2]
M_Base::train (C++ function)
,
[1]
M_BLR (C++ class)
M_BLR::epredict (C++ function)
M_BLR::fpredict (C++ function)
,
[1]
M_BLR::M_BLR (C++ function)
,
[1]
M_BLR::predict (C++ function)
M_BLR::train (C++ function)
,
[1]
M_KRR (C++ class)
M_KRR::epredict (C++ function)
M_KRR::fpredict (C++ function)
,
[1]
M_KRR::M_KRR (C++ function)
,
[1]
M_KRR::predict (C++ function)
M_KRR::train (C++ function)
,
[1]
N
NNFinder (C++ class)
NNFinder::calc (C++ function)
,
[1]
NNFinder::NNFinder (C++ function)
S
StDescriptors (C++ struct)
StDescriptors::aed_type (C++ type)
StDescriptors::aeds (C++ member)
StDescriptors::fd (C++ member)
StDescriptors::fd_type (C++ type)
StDescriptors::normalised (C++ member)
StDescriptors::rho_rtype (C++ type)
StDescriptors::sd (C++ member)
StDescriptors::sd_type (C++ type)
StDescriptors::StDescriptors (C++ function)
,
[1]
StDescriptorsDB (C++ struct)
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::energy (C++ member)
Structure::eweight (C++ member)
Structure::fweight (C++ member)
Structure::get_nn_iindex (C++ function)
Structure::get_pressure (C++ function)
Structure::get_virial_pressure (C++ function)
Structure::get_volume (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::unique_elements (C++ member)
StructureDB (C++ struct)
StructureDB::add (C++ function)
,
[1]
,
[2]
StructureDB::calc_natoms (C++ function)
,
[1]
StructureDB::dbidx (C++ member)
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]
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