Index

A

a (horton.grid.cext.HyperbolicRTransform attribute) add() (horton.gbasis.cext.GB1DMGridDensityFn method) (horton.gbasis.cext.GB1DMGridGGAFn method) (horton.gbasis.cext.GB1DMGridGradientFn method) (horton.gbasis.cext.GB1DMGridHessianFn method) (horton.gbasis.cext.GB1DMGridKineticFn method) (horton.gbasis.cext.GB1DMGridMGGAFn method) (horton.gbasis.cext.GB2KineticIntegral method) (horton.gbasis.cext.GB2NuclearAttractionIntegral method) (horton.gbasis.cext.GB2OverlapIntegral method) (horton.gbasis.cext.GB4ElectronRepulsionIntegralLibInt method) (horton.gbasis.cext.GB4ErfIntegralLibInt method) (horton.gbasis.cext.GB4GaussIntegralLibInt method) (horton.gbasis.cext.GB4Integral method) (horton.gbasis.cext.GB4RAlphaIntegralLibInt method) (horton.scripts.atomdb.EnergyTable method) add_dot() (horton.meanfield.builtin.RBeckeHartree method) (horton.meanfield.builtin.RDiracExchange method) (horton.meanfield.builtin.UBeckeHartree method) (horton.meanfield.builtin.UDiracExchange method) (horton.meanfield.gridgroup.GridObservable method) (horton.meanfield.libxc.LibXCEnergy method) (horton.meanfield.libxc.RLibXCGGA method) (horton.meanfield.libxc.RLibXCHybridGGA method) (horton.meanfield.libxc.RLibXCHybridMGGA method) (horton.meanfield.libxc.RLibXCLDA method) (horton.meanfield.libxc.RLibXCMGGA method) (horton.meanfield.libxc.ULibXCGGA method) (horton.meanfield.libxc.ULibXCHybridGGA method) (horton.meanfield.libxc.ULibXCHybridMGGA method) (horton.meanfield.libxc.ULibXCLDA method) (horton.meanfield.libxc.ULibXCMGGA method) add_dot_hessian() (horton.meanfield.gridgroup.GridGroup method) (horton.meanfield.gridgroup.RGridGroup method) (horton.meanfield.gridgroup.UGridGroup method) (horton.meanfield.observable.Observable method) (horton.meanfield.observable.RDirectTerm method) (horton.meanfield.observable.RExchangeTerm method) (horton.meanfield.observable.RTwoIndexTerm method) (horton.meanfield.observable.UDirectTerm method) (horton.meanfield.observable.UExchangeTerm method) (horton.meanfield.observable.UTwoIndexTerm method) add_fock() (horton.meanfield.gridgroup.GridGroup method) (horton.meanfield.gridgroup.RGridGroup method) (horton.meanfield.gridgroup.UGridGroup method) (horton.meanfield.observable.Observable method) (horton.meanfield.observable.RDirectTerm method) (horton.meanfield.observable.RExchangeTerm method) (horton.meanfield.observable.RTwoIndexTerm method) (horton.meanfield.observable.UDirectTerm method) (horton.meanfield.observable.UExchangeTerm method) (horton.meanfield.observable.UTwoIndexTerm method) add_pot() (horton.meanfield.builtin.RBeckeHartree method) (horton.meanfield.builtin.RDiracExchange method) (horton.meanfield.builtin.UBeckeHartree method) (horton.meanfield.builtin.UDiracExchange method) (horton.meanfield.gridgroup.GridObservable method) (horton.meanfield.libxc.LibXCEnergy method) (horton.meanfield.libxc.RLibXCGGA method) (horton.meanfield.libxc.RLibXCHybridGGA method) (horton.meanfield.libxc.RLibXCHybridMGGA method) (horton.meanfield.libxc.RLibXCLDA method) (horton.meanfield.libxc.RLibXCMGGA method) (horton.meanfield.libxc.ULibXCGGA method) (horton.meanfield.libxc.ULibXCHybridGGA method) (horton.meanfield.libxc.ULibXCHybridMGGA method) (horton.meanfield.libxc.ULibXCLDA method) (horton.meanfield.libxc.ULibXCMGGA method)

add_rvec() (horton.cext.Cell method) agspec (horton.grid.molgrid.BeckeMolGrid attribute) alpha (horton.gbasis.cext.GB4GaussIntegralLibInt attribute) (horton.gbasis.cext.GB4RAlphaIntegralLibInt attribute) (horton.grid.cext.ExpRTransform attribute) (horton.grid.cext.LinearRTransform attribute) alphas (horton.gbasis.cext.GOBasis attribute) amp_left (horton.grid.cext.PotentialExtrapolation attribute) amp_right (horton.grid.cext.PotentialExtrapolation attribute) apply_to() (horton.gbasis.gobasis.GOBasisDesc method) args (horton.exceptions.ElectronCountError attribute) (horton.exceptions.NoSCFConvergence attribute) (horton.exceptions.SymmetryError attribute) (horton.meanfield.project.ProjectionError attribute) assign() (horton.matrix.base.Expansion method) (horton.matrix.base.FourIndex method) (horton.matrix.base.LinalgObject method) (horton.matrix.base.OneIndex method) (horton.matrix.base.ThreeIndex method) (horton.matrix.base.TwoIndex method) (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseExpansion method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseOneIndex method) (horton.matrix.dense.DenseThreeIndex method) (horton.matrix.dense.DenseTwoIndex method) (horton.meanfield.occ.AufbauOccModel method) (horton.meanfield.occ.AufbauSpinOccModel method) (horton.meanfield.occ.FermiOccModel method) (horton.meanfield.occ.FixedOccModel method) assign_diagonal() (horton.matrix.dense.DenseTwoIndex method) assign_dot() (horton.matrix.dense.DenseExpansion method) (horton.matrix.dense.DenseTwoIndex method) assign_four_index_transform() (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseFourIndex method) assign_occupations() (horton.matrix.dense.DenseExpansion method) assign_two_index_transform() (horton.matrix.dense.DenseTwoIndex method) at AtomicGrid (class in horton.grid.atgrid) AtomicGridSpec (class in horton.grid.atgrid) attrs (horton.io.lockedh5.LockedH5File attribute) AufbauOccModel (class in horton.meanfield.occ) AufbauSpinOccModel (class in horton.meanfield.occ) axis0 (horton.grid.visual.RectangleGrid attribute) axis1 (horton.grid.visual.RectangleGrid attribute)

B

b (horton.grid.cext.HyperbolicRTransform attribute) basis_offsets (horton.gbasis.cext.GOBasis attribute) becke_helper_atom (C++ function) becke_helper_atom() (in module horton.grid.cext) becke_weights (horton.grid.molgrid.BeckeMolGrid attribute) BeckeMolGrid (class in horton.grid.molgrid) BeckeWPart (class in horton.part.becke) binom (C++ function)

binom() (in module horton.gbasis.cext) boys_function (C++ function) boys_function() (in module horton.gbasis.cext) boys_function_array (C++ function) boys_function_array() (in module horton.gbasis.cext) BOYS_MAX_M (C macro) build_ode2 (C++ function) build_ode2() (in module horton.grid.cext)

C

c (horton.gbasis.cext.GB4GaussIntegralLibInt attribute) Cache (class in horton.cache) cache (horton.part.base.Part attribute) (horton.part.base.WPart attribute) (horton.part.becke.BeckeWPart attribute) (horton.part.hirshfeld.HirshfeldWPart attribute) (horton.part.hirshfeld_i.HirshfeldIWPart attribute) (horton.part.iterstock.IterativeStockholderWPart attribute) (horton.part.mbis.MBISWPart attribute) (horton.part.stockholder.StockholderWPart attribute) cart_to_pure() (horton.gbasis.cext.GB1DMGridDensityFn method) (horton.gbasis.cext.GB1DMGridGGAFn method) (horton.gbasis.cext.GB1DMGridGradientFn method) (horton.gbasis.cext.GB1DMGridHessianFn method) (horton.gbasis.cext.GB1DMGridKineticFn method) (horton.gbasis.cext.GB1DMGridMGGAFn method) (horton.gbasis.cext.GB2KineticIntegral method) (horton.gbasis.cext.GB2NuclearAttractionIntegral method) (horton.gbasis.cext.GB2OverlapIntegral method) (horton.gbasis.cext.GB4ElectronRepulsionIntegralLibInt method) (horton.gbasis.cext.GB4ErfIntegralLibInt method) (horton.gbasis.cext.GB4GaussIntegralLibInt method) (horton.gbasis.cext.GB4Integral method) (horton.gbasis.cext.GB4RAlphaIntegralLibInt method) cart_to_pure_low (C++ function) cart_to_pure_low() (in module horton.gbasis.cext) CDIISSCFSolver (class in horton.meanfield.scf_cdiis) Cell (C++ class) (class in horton.cext) cell (horton.symmetry.Symmetry attribute) Cell::add_rvec (C++ function) Cell::Cell (C++ function) Cell::copy_glengths (C++ function) Cell::copy_gspacings (C++ function) Cell::copy_gvecs (C++ function) Cell::copy_rlengths (C++ function) Cell::copy_rspacings (C++ function) Cell::copy_rvecs (C++ function) Cell::dot_rvecs (C++ function) Cell::g_lincomb (C++ function) Cell::get_glength (C++ function) Cell::get_gspacing (C++ function) Cell::get_nvec (C++ function) Cell::get_rlength (C++ function) Cell::get_rspacing (C++ function) Cell::get_volume (C++ function) Cell::glengths (C++ member) Cell::gspacings (C++ member) Cell::gvecs (C++ member) Cell::mic (C++ function) Cell::nvec (C++ member) Cell::rlengths (C++ member) Cell::rspacings (C++ member) Cell::rvecs (C++ member) Cell::set_ranges_rcut (C++ function) Cell::to_cart (C++ function) Cell::to_frac (C++ function) Cell::volume (C++ member) center (horton.grid.atgrid.AtomicGrid attribute) centers (horton.gbasis.cext.GOBasis attribute) (horton.grid.molgrid.BeckeMolGrid attribute) change_basis_signs() (horton.matrix.base.Expansion method) (horton.matrix.base.FourIndex method) (horton.matrix.base.LinalgObject method) (horton.matrix.base.OneIndex method) (horton.matrix.base.ThreeIndex method) (horton.matrix.base.TwoIndex method) (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseExpansion method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseOneIndex method) (horton.matrix.dense.DenseThreeIndex method) (horton.matrix.dense.DenseTwoIndex method) charge (horton.part.proatomdb.ProAtomRecord attribute) check_cubic() (in module horton.meanfield.scf_oda) check_dm() (in module horton.meanfield.utils) check_dms() (horton.meanfield.occ.AufbauOccModel method) (horton.meanfield.occ.AufbauSpinOccModel method) (horton.meanfield.occ.FermiOccModel method) (horton.meanfield.occ.FixedOccModel method) check_feasible() (horton.quadprog.QPSolver method) check_matrix_coeffs() (horton.gbasis.cext.GOBasis method) check_matrix_four_index() (horton.gbasis.cext.GOBasis method) check_matrix_two_index() (horton.gbasis.cext.GOBasis method) check_normalization() (horton.matrix.base.Expansion method) (horton.matrix.dense.DenseExpansion method) check_options() (in module horton.utils) check_orthonormality() (horton.matrix.dense.DenseExpansion method) check_output() (in module horton.scripts.common) check_solution() (horton.quadprog.QPSolver method) check_type() (in module horton.utils) cholesky (C++ function) CholeskyFourIndex (class in horton.matrix.cholesky) CholeskyLinalgFactory (class in horton.matrix.cholesky) chop() (horton.grid.cext.ExpRTransform method) (horton.grid.cext.HyperbolicRTransform method) (horton.grid.cext.IdentityRTransform method) (horton.grid.cext.LinearRTransform method) (horton.grid.cext.PowerRTransform method) (horton.grid.cext.RTransform method) (horton.grid.radial.RadialGrid method) (horton.part.proatomdb.ProAtomRecord method) cit (C++ function) cit() (in module horton.gbasis.cext) clear() (horton.cache.Cache method) (horton.cache.JustOnceClass method) (horton.io.gaussian.FCHKFile method) (horton.io.lockedh5.LockedH5File method) (horton.matrix.base.Expansion method) (horton.matrix.base.FourIndex method) (horton.matrix.base.LinalgObject method) (horton.matrix.base.OneIndex method) (horton.matrix.base.ThreeIndex method) (horton.matrix.base.TwoIndex method) (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseExpansion method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseOneIndex method) (horton.matrix.dense.DenseThreeIndex method) (horton.matrix.dense.DenseTwoIndex method) (horton.part.base.Part method) (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) clear_item() (horton.cache.Cache method) close() (horton.io.lockedh5.LockedH5File method) coeffs (horton.matrix.dense.DenseExpansion attribute) compact() (horton.part.proatomdb.ProAtomDB method) compute_bond_orders_cs() (in module horton.meanfield.bond_order) compute_bond_orders_os() (in module horton.meanfield.bond_order) compute_change() (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeProatomMixin method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) compute_cholesky() (in module horton.gbasis.cext) compute_cn() (horton.quadprog.QPSolver method) compute_commutator() (in module horton.meanfield.utils) compute_cost() (horton.quadprog.QPSolver method) compute_cubic_spline_int_weights (C++ function) compute_cubic_spline_int_weights() (in module horton.grid.cext) compute_diagonal() (in module horton.gbasis.cext) compute_dm_full() (in module horton.meanfield.observable) compute_dot_hessian() (horton.meanfield.hamiltonian.REffHam method) (horton.meanfield.hamiltonian.UEffHam method) compute_electron_repulsion() (horton.gbasis.cext.GOBasis method) compute_energy() (horton.meanfield.builtin.RBeckeHartree method) (horton.meanfield.builtin.RDiracExchange method) (horton.meanfield.builtin.UBeckeHartree method) (horton.meanfield.builtin.UDiracExchange method) (horton.meanfield.gridgroup.GridGroup method) (horton.meanfield.gridgroup.GridObservable method) (horton.meanfield.gridgroup.RGridGroup method) (horton.meanfield.gridgroup.UGridGroup method) (horton.meanfield.hamiltonian.REffHam method) (horton.meanfield.hamiltonian.UEffHam method) (horton.meanfield.libxc.LibXCEnergy method) (horton.meanfield.libxc.RLibXCGGA method) (horton.meanfield.libxc.RLibXCHybridGGA method) (horton.meanfield.libxc.RLibXCHybridMGGA method) (horton.meanfield.libxc.RLibXCLDA method) (horton.meanfield.libxc.RLibXCMGGA method) (horton.meanfield.libxc.ULibXCGGA method) (horton.meanfield.libxc.ULibXCHybridGGA method) (horton.meanfield.libxc.ULibXCHybridMGGA method) (horton.meanfield.libxc.ULibXCLDA method) (horton.meanfield.libxc.ULibXCMGGA method) (horton.meanfield.observable.Observable method) (horton.meanfield.observable.RDirectTerm method) (horton.meanfield.observable.RExchangeTerm method) (horton.meanfield.observable.RTwoIndexTerm method) (horton.meanfield.observable.UDirectTerm method) (horton.meanfield.observable.UExchangeTerm method) (horton.meanfield.observable.UTwoIndexTerm method)

compute_er() (horton.modelhamiltonians.physmodham.Hubbard method) (horton.modelhamiltonians.physmodham.PhysModHam method) compute_erf_repulsion() (horton.gbasis.cext.GOBasis method) compute_esp_cube (C++ function) compute_esp_grid_cube() (in module horton.espfit.cext) compute_fock() (horton.meanfield.hamiltonian.REffHam method) (horton.meanfield.hamiltonian.UEffHam method) compute_gauss_repulsion() (horton.gbasis.cext.GOBasis method) compute_gga_exc() (horton.meanfield.cext.RLibXCWrapper method) (horton.meanfield.cext.ULibXCWrapper method) compute_gga_fxc() (horton.meanfield.cext.RLibXCWrapper method) compute_gga_vxc() (horton.meanfield.cext.RLibXCWrapper method) (horton.meanfield.cext.ULibXCWrapper method) compute_gpt_center (C++ function) compute_grid_density_dm() (horton.gbasis.cext.GOBasis method) compute_grid_density_fock() (horton.gbasis.cext.GOBasis method) compute_grid_esp_dm() (horton.gbasis.cext.GOBasis method) compute_grid_gga_dm() (horton.gbasis.cext.GOBasis method) compute_grid_gga_fock() (horton.gbasis.cext.GOBasis method) compute_grid_gradient_dm() (horton.gbasis.cext.GOBasis method) compute_grid_gradient_fock() (horton.gbasis.cext.GOBasis method) compute_grid_hartree_dm() (horton.gbasis.cext.GOBasis method) compute_grid_hessian_dm() (horton.gbasis.cext.GOBasis method) compute_grid_hessian_fock() (horton.gbasis.cext.GOBasis method) compute_grid_kinetic_dm() (horton.gbasis.cext.GOBasis method) compute_grid_kinetic_fock() (horton.gbasis.cext.GOBasis method) compute_grid_mgga_dm() (horton.gbasis.cext.GOBasis method) compute_grid_mgga_fock() (horton.gbasis.cext.GOBasis method) compute_grid_nucpot (C++ function) compute_grid_nucpot() (in module horton.cext) compute_grid_orbitals_exp() (horton.gbasis.cext.GOBasis method) compute_grid_point1() (horton.gbasis.cext.GOBasis method) compute_kinetic() (horton.gbasis.cext.GOBasis method) (horton.modelhamiltonians.physmodham.Hubbard method) (horton.modelhamiltonians.physmodham.PhysModHam method) compute_lda_exc() (horton.meanfield.cext.RLibXCWrapper method) (horton.meanfield.cext.ULibXCWrapper method) compute_lda_fxc() (horton.meanfield.cext.RLibXCWrapper method) compute_lda_vxc() (horton.meanfield.cext.RLibXCWrapper method) (horton.meanfield.cext.ULibXCWrapper method) compute_mgga_exc() (horton.meanfield.cext.RLibXCWrapper method) (horton.meanfield.cext.ULibXCWrapper method) compute_mgga_vxc() (horton.meanfield.cext.RLibXCWrapper method) (horton.meanfield.cext.ULibXCWrapper method) compute_multipole_moment() (horton.gbasis.cext.GOBasis method) compute_noninteracting_response() (in module horton.meanfield.response) compute_nuclear_attraction() (horton.gbasis.cext.GOBasis method) compute_nucnuc() (in module horton.cext) compute_overlap() (horton.gbasis.cext.GOBasis method) (horton.modelhamiltonians.physmodham.Hubbard method) (horton.modelhamiltonians.physmodham.PhysModHam method) compute_pseudo_population() (horton.part.base.Part method) (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) compute_radii() (horton.part.proatomdb.ProAtomRecord method) compute_ralpha_repulsion() (horton.gbasis.cext.GOBasis method) compute_unitary_matrix() (in module horton.orbital_utils) con_coeffs (horton.gbasis.cext.GOBasis attribute) concatenate() (horton.gbasis.cext.GOBasis method) Context (class in horton.context) contract_four() (horton.matrix.dense.DenseFourIndex method) contract_four_to_four() (horton.matrix.dense.DenseFourIndex method) contract_four_to_two() (horton.matrix.dense.DenseFourIndex method) contract_three_to_three() (horton.matrix.dense.DenseFourIndex method) contract_to_one() (horton.matrix.dense.DenseTwoIndex method) contract_to_two() (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseThreeIndex method) contract_two() (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseTwoIndex method) contract_two_to_four() (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseFourIndex method) contract_two_to_one() (horton.matrix.dense.DenseTwoIndex method) contract_two_to_three() (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseThreeIndex method) contract_two_to_two() (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseThreeIndex method) (horton.matrix.dense.DenseTwoIndex method) convergence_error_commutator() (in module horton.meanfield.convergence) convergence_error_eigen() (in module horton.meanfield.convergence) coordinates (horton.io.iodata.IOData attribute) (horton.part.base.Part attribute) (horton.part.base.WPart attribute) (horton.part.becke.BeckeWPart attribute) (horton.part.hirshfeld.HirshfeldWPart attribute) (horton.part.hirshfeld_i.HirshfeldIWPart attribute) (horton.part.iterstock.IterativeStockholderWPart attribute) (horton.part.mbis.MBISWPart attribute) (horton.part.stockholder.StockholderWPart attribute) coordintes copy() (horton.io.gaussian.FCHKFile method) (horton.io.iodata.IOData method) (horton.io.lockedh5.LockedH5File method) (horton.matrix.base.Expansion method) (horton.matrix.base.FourIndex method) (horton.matrix.base.LinalgObject method) (horton.matrix.base.OneIndex method) (horton.matrix.base.ThreeIndex method) (horton.matrix.base.TwoIndex method) (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseExpansion method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseOneIndex method) (horton.matrix.dense.DenseThreeIndex method) (horton.matrix.dense.DenseTwoIndex method) copy_diagonal() (horton.matrix.dense.DenseTwoIndex method) copy_slice() (horton.matrix.dense.DenseTwoIndex method) create_dataset() (horton.io.lockedh5.LockedH5File method) create_expansion() (horton.matrix.base.LinalgFactory method) (horton.matrix.cholesky.CholeskyLinalgFactory method) (horton.matrix.dense.DenseLinalgFactory method) create_four_index() (horton.matrix.base.LinalgFactory method) (horton.matrix.cholesky.CholeskyLinalgFactory method) (horton.matrix.dense.DenseLinalgFactory method) create_group() (horton.io.lockedh5.LockedH5File method) create_one_index() (horton.matrix.base.LinalgFactory method) (horton.matrix.cholesky.CholeskyLinalgFactory method) (horton.matrix.dense.DenseLinalgFactory method) create_three_index() (horton.matrix.base.LinalgFactory method) (horton.matrix.cholesky.CholeskyLinalgFactory method) (horton.matrix.dense.DenseLinalgFactory method) create_two_index() (horton.matrix.base.LinalgFactory method) (horton.matrix.cholesky.CholeskyLinalgFactory method) (horton.matrix.dense.DenseLinalgFactory method) Cube3Iterator (C++ class) Cube3Iterator::begin (C++ member) Cube3Iterator::Cube3Iterator (C++ function) Cube3Iterator::end (C++ member) Cube3Iterator::get_npoint (C++ function) Cube3Iterator::npoint (C++ member) Cube3Iterator::set_point (C++ function) Cube3Iterator::shape (C++ member) cube_data (horton.io.iodata.IOData attribute) CubicIntegrator1D (class in horton.grid.int1d) CubicSpline (C++ class) (class in horton.grid.cext) CubicSpline::CubicSpline (C++ function) CubicSpline::dt (C++ member) CubicSpline::eval (C++ function) CubicSpline::eval_deriv (C++ function) CubicSpline::extrapolation (C++ member) CubicSpline::first_x (C++ member) CubicSpline::get_extrapolation (C++ function) CubicSpline::get_first_x (C++ function) CubicSpline::get_last_x (C++ function) CubicSpline::get_rtransform (C++ function) CubicSpline::last_x (C++ member) CubicSpline::n (C++ member) CubicSpline::rtf (C++ member) CubicSpline::y (C++ member) CuspExtrapolation (C++ class) (class in horton.grid.cext) CuspExtrapolation::a0 (C++ member) CuspExtrapolation::b0 (C++ member) CuspExtrapolation::CuspExtrapolation (C++ function) CuspExtrapolation::deriv_left (C++ function) CuspExtrapolation::deriv_right (C++ function) CuspExtrapolation::eval_left (C++ function) CuspExtrapolation::eval_right (C++ function) CuspExtrapolation::has_tail (C++ function) CuspExtrapolation::prepare (C++ function) CuspExtrapolation::x0 (C++ member)

D

decouple_array2() (horton.matrix.cholesky.CholeskyFourIndex method) delimiter (horton.scripts.atomdb.Template attribute) delta_grid_point() (horton.grid.cext.UniformGrid method) DenseExpansion (class in horton.matrix.dense) DenseFourIndex (class in horton.matrix.dense) DenseLinalgFactory (class in horton.matrix.dense) DenseOneIndex (class in horton.matrix.dense) DenseThreeIndex (class in horton.matrix.dense) DenseTwoIndex (class in horton.matrix.dense) deriv (horton.part.proatomdb.ProAtomRecord attribute) deriv() (horton.grid.cext.CubicSpline method) (horton.grid.cext.ExpRTransform method) (horton.grid.cext.HyperbolicRTransform method) (horton.grid.cext.IdentityRTransform method) (horton.grid.cext.LinearRTransform method) (horton.grid.cext.PowerRTransform method) (horton.grid.cext.RTransform method) deriv2() (horton.grid.cext.ExpRTransform method) (horton.grid.cext.HyperbolicRTransform method) (horton.grid.cext.IdentityRTransform method) (horton.grid.cext.LinearRTransform method) (horton.grid.cext.PowerRTransform method) (horton.grid.cext.RTransform method) deriv3() (horton.grid.cext.ExpRTransform method) (horton.grid.cext.HyperbolicRTransform method) (horton.grid.cext.IdentityRTransform method) (horton.grid.cext.LinearRTransform method) (horton.grid.cext.PowerRTransform method) (horton.grid.cext.RTransform method) deriv_left() (horton.grid.cext.CuspExtrapolation method) (horton.grid.cext.Extrapolation method) (horton.grid.cext.PotentialExtrapolation method) (horton.grid.cext.PowerExtrapolation method) (horton.grid.cext.ZeroExtrapolation method) deriv_right() (horton.grid.cext.CuspExtrapolation method) (horton.grid.cext.Extrapolation method) (horton.grid.cext.PotentialExtrapolation method) (horton.grid.cext.PowerExtrapolation method) (horton.grid.cext.ZeroExtrapolation method) deriv_scale (horton.meanfield.hamiltonian.REffHam attribute) (horton.meanfield.hamiltonian.UEffHam attribute) derive_naturals() (horton.matrix.dense.DenseExpansion method) df_level (horton.meanfield.builtin.RBeckeHartree attribute) (horton.meanfield.builtin.RDiracExchange attribute) (horton.meanfield.builtin.UBeckeHartree attribute) (horton.meanfield.builtin.UDiracExchange attribute) (horton.meanfield.gridgroup.GridGroup attribute) (horton.meanfield.gridgroup.GridObservable attribute) (horton.meanfield.gridgroup.RGridGroup attribute) (horton.meanfield.gridgroup.UGridGroup attribute) (horton.meanfield.libxc.LibXCEnergy attribute) (horton.meanfield.libxc.RLibXCGGA attribute) (horton.meanfield.libxc.RLibXCHybridGGA attribute) (horton.meanfield.libxc.RLibXCHybridMGGA attribute) (horton.meanfield.libxc.RLibXCLDA attribute) (horton.meanfield.libxc.RLibXCMGGA attribute) (horton.meanfield.libxc.ULibXCGGA attribute) (horton.meanfield.libxc.ULibXCHybridGGA attribute) (horton.meanfield.libxc.ULibXCHybridMGGA attribute) (horton.meanfield.libxc.ULibXCLDA attribute) (horton.meanfield.libxc.ULibXCMGGA attribute) diagonalize() (horton.matrix.dense.DenseTwoIndex method) dim_output (horton.gbasis.cext.GB1DMGridDensityFn attribute) (horton.gbasis.cext.GB1DMGridGGAFn attribute) (horton.gbasis.cext.GB1DMGridGradientFn attribute) (horton.gbasis.cext.GB1DMGridHessianFn attribute) (horton.gbasis.cext.GB1DMGridKineticFn attribute) (horton.gbasis.cext.GB1DMGridMGGAFn attribute) dim_work (horton.gbasis.cext.GB1DMGridDensityFn attribute) (horton.gbasis.cext.GB1DMGridGGAFn attribute) (horton.gbasis.cext.GB1DMGridGradientFn attribute) (horton.gbasis.cext.GB1DMGridHessianFn attribute) (horton.gbasis.cext.GB1DMGridKineticFn attribute) (horton.gbasis.cext.GB1DMGridMGGAFn attribute) dist_grid_point() (horton.grid.cext.UniformGrid method) dist_sq (C++ function) distance_inf() (horton.matrix.dense.DenseTwoIndex method) divide() (horton.matrix.dense.DenseOneIndex method) dm do_all() (horton.part.base.Part method) (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method)

do_charges() (horton.part.base.Part method) (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) do_density_decomposition() (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) do_dispersion() (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) do_hartree_decomposition() (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) do_moments() (horton.part.base.Part method) (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) do_partitioning() (horton.part.base.Part method) (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeProatomMixin method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) do_populations() (horton.part.base.Part method) (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) do_prosplines() (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) do_spin_charges() (horton.part.base.Part method) (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) doc_inherit() (in module horton.utils) dot() (horton.matrix.dense.DenseOneIndex method) dot_multi (C++ function) dot_multi() (in module horton.grid.cext) dot_multi_moments (C++ function) dot_multi_moments() (in module horton.grid.cext) dot_multi_moments_cube (C++ function) dot_multi_moments_cube() (in module horton.grid.cext) dot_rvecs() (horton.cext.Cell method) driver (horton.io.lockedh5.LockedH5File attribute) dt (horton.grid.cext.CubicSpline attribute) dtaylor (C++ function) dtaylor() (in module horton.gbasis.cext) dump() (horton.cache.Cache method) (horton.gbasis.gobasis.GOBasisFamily method) dump_basis_atom_map_gbs() (in module horton.gbasis.iobas) dump_cif() (in module horton.io.cif) dump_cube() (in module horton.io.cube) dump_fcidump() (in module horton.io.molpro) dump_h5() (in module horton.io.internal) dump_molden() (in module horton.io.molden) dump_poscar() (in module horton.io.vasp) dump_xyz() (in module horton.io.xyz) dx (horton.grid.cext.CubicSpline attribute)

E

EDIIS2SCFSolver (class in horton.meanfield.scf_ediis2) EDIISSCFSolver (class in horton.meanfield.scf_ediis) einsum() (horton.matrix.cholesky.CholeskyLinalgFactory method) (horton.matrix.dense.DenseLinalgFactory static method) ElectronCountError Element (class in horton.periodic) energies (horton.matrix.dense.DenseExpansion attribute) energy (horton.part.proatomdb.ProAtomRecord attribute) EnergyTable (class in horton.scripts.atomdb) equiv_pos_to_generator() (in module horton.io.cif) er ERI, [1], [2], [3] error() (horton.meanfield.scf.PlainSCFSolver method) (horton.meanfield.scf_cdiis.CDIISSCFSolver method) (horton.meanfield.scf_ediis.EDIISSCFSolver method) (horton.meanfield.scf_ediis2.EDIIS2SCFSolver method) (horton.meanfield.scf_oda.ODASCFSolver method) error_eigen() (horton.matrix.base.Expansion method) (horton.matrix.dense.DenseExpansion method) ESPCost (class in horton.espfit.cost) eval_decomposition() (horton.grid.atgrid.AtomicGrid method) (horton.grid.base.IntGrid method) (horton.grid.molgrid.BeckeMolGrid method) (horton.grid.visual.LineGrid method) (horton.grid.visual.RectangleGrid method) eval_decomposition_grid (C++ function) eval_decomposition_grid() (in module horton.grid.cext) eval_left() (horton.grid.cext.CuspExtrapolation method) (horton.grid.cext.Extrapolation method) (horton.grid.cext.PotentialExtrapolation method) (horton.grid.cext.PowerExtrapolation method) (horton.grid.cext.ZeroExtrapolation method) eval_proatom() (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) eval_right() (horton.grid.cext.CuspExtrapolation method) (horton.grid.cext.Extrapolation method) (horton.grid.cext.PotentialExtrapolation method) (horton.grid.cext.PowerExtrapolation method) (horton.grid.cext.ZeroExtrapolation method)

eval_spline() (horton.grid.atgrid.AtomicGrid method) (horton.grid.base.IntGrid method) (horton.grid.molgrid.BeckeMolGrid method) (horton.grid.visual.LineGrid method) (horton.grid.visual.RectangleGrid method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) eval_spline_grid (C++ function) eval_spline_grid() (in module horton.grid.cext) exp Expansion (class in horton.matrix.base) ExpRTransform (C++ class) (class in horton.grid.cext) ExpRTransform::alpha (C++ member) ExpRTransform::deriv (C++ function) ExpRTransform::deriv2 (C++ function) ExpRTransform::deriv3 (C++ function) ExpRTransform::ExpRTransform (C++ function) ExpRTransform::get_alpha (C++ function) ExpRTransform::get_rmax (C++ function) ExpRTransform::get_rmin (C++ function) ExpRTransform::inv (C++ function) ExpRTransform::radius (C++ function) ExpRTransform::rmax (C++ member) ExpRTransform::rmin (C++ member) extend() (horton.gbasis.gobasis.GOBasisAtom method) Extrapolation (C++ class) (class in horton.grid.cext) extrapolation (horton.grid.cext.CubicSpline attribute) Extrapolation::deriv_left (C++ function) Extrapolation::deriv_right (C++ function) Extrapolation::eval_left (C++ function) Extrapolation::eval_right (C++ function) Extrapolation::Extrapolation (C++ function) Extrapolation::has_tail (C++ function) Extrapolation::prepare (C++ function) Extrapolation::~Extrapolation (C++ function)

F

fac (C++ function) fac() (in module horton.gbasis.cext) fac2 (C++ function) fac2() (in module horton.gbasis.cext) family (horton.meanfield.cext.RLibXCWrapper attribute) (horton.meanfield.cext.ULibXCWrapper attribute) FCHKFile (class in horton.io.gaussian) FermiOccModel (class in horton.meanfield.occ) fid (horton.io.lockedh5.LockedH5File attribute) fields (horton.gbasis.cext.IterPow1 attribute) (horton.gbasis.cext.IterPow2 attribute) file (horton.io.lockedh5.LockedH5File attribute) filename (horton.io.lockedh5.LockedH5File attribute) fill_cartesian_polynomials (C++ function) fill_cartesian_polynomials() (in module horton.cext) fill_pure_polynomials (C++ function) fill_pure_polynomials() (in module horton.cext) fill_pure_polynomials_array (C++ function) fill_radial_polynomials (C++ function) fill_radial_polynomials() (in module horton.cext) find_brute() (horton.quadprog.QPSolver method) find_local() (horton.quadprog.QPSolver method) fix_proatom_rho() (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) FixedOccModel (class in horton.meanfield.occ) flush() (horton.io.lockedh5.LockedH5File method) fock fortran_float() (in module horton.gbasis.iobas) four-center integrals, [1], [2], [3] FourIndex (class in horton.matrix.base) fracs (horton.symmetry.Symmetry attribute) from_dm() (horton.part.proatomdb.ProAtomRecord class method) from_file() (horton.io.iodata.IOData class method) (horton.part.proatomdb.ProAtomDB class method) from_files() (horton.part.proatomdb.ProAtomDB class method) from_fock() (horton.matrix.dense.DenseExpansion method)

from_fock_and_dm() (horton.matrix.dense.DenseExpansion method) from_grid_data() (horton.espfit.cost.ESPCost class method) from_hdf5() (horton.cext.Cell method) (horton.espfit.cost.ESPCost class method) (horton.gbasis.cext.GOBasis method) (horton.grid.atgrid.AtomicGridSpec class method) (horton.grid.cext.CubicSpline method) (horton.grid.cext.UniformGrid method) (horton.grid.molgrid.BeckeMolGrid class method) (horton.matrix.base.Expansion method) (horton.matrix.base.FourIndex method) (horton.matrix.base.LinalgFactory class method) (horton.matrix.base.LinalgObject class method) (horton.matrix.base.OneIndex method) (horton.matrix.base.ThreeIndex method) (horton.matrix.base.TwoIndex method) (horton.matrix.cholesky.CholeskyFourIndex class method) (horton.matrix.cholesky.CholeskyLinalgFactory method) (horton.matrix.dense.DenseExpansion class method) (horton.matrix.dense.DenseFourIndex class method) (horton.matrix.dense.DenseLinalgFactory method) (horton.matrix.dense.DenseOneIndex class method) (horton.matrix.dense.DenseThreeIndex class method) (horton.matrix.dense.DenseTwoIndex class method) (horton.symmetry.Symmetry class method) from_iodata() (horton.part.proatomdb.ProAtomRecord class method) from_parameters() (horton.cext.Cell method) from_refatoms() (horton.part.proatomdb.ProAtomDB class method) from_string() (horton.grid.cext.CuspExtrapolation method) (horton.grid.cext.ExpRTransform method) (horton.grid.cext.Extrapolation method) (horton.grid.cext.HyperbolicRTransform method) (horton.grid.cext.IdentityRTransform method) (horton.grid.cext.LinearRTransform method) (horton.grid.cext.PotentialExtrapolation method) (horton.grid.cext.PowerExtrapolation method) (horton.grid.cext.PowerRTransform method) (horton.grid.cext.RTransform method) (horton.grid.cext.ZeroExtrapolation method) fromkeys() (horton.io.gaussian.FCHKFile method)

G

g_lincomb() (horton.cext.Cell method) GB1DMGridDensityFn (C++ class) (class in horton.gbasis.cext) GB1DMGridDensityFn::add (C++ function) GB1DMGridDensityFn::compute_fock_from_pot (C++ function) GB1DMGridDensityFn::compute_point_from_dm (C++ function) GB1DMGridDensityFn::GB1DMGridDensityFn (C++ function) GB1DMGridDensityFn::offset (C++ member) GB1DMGridDensityFn::poly_work (C++ member) GB1DMGridDensityFn::reset (C++ function) GB1DMGridFn (C++ class) GB1DMGridFn::compute_fock_from_pot (C++ function) GB1DMGridFn::compute_point_from_dm (C++ function) GB1DMGridFn::GB1DMGridFn (C++ function) GB1DMGridGGAFn (C++ class) (class in horton.gbasis.cext) GB1DMGridGGAFn::compute_fock_from_pot (C++ function) GB1DMGridGGAFn::compute_point_from_dm (C++ function) GB1DMGridGGAFn::GB1DMGridGGAFn (C++ function) GB1DMGridGradientFn (C++ class) (class in horton.gbasis.cext) GB1DMGridGradientFn::add (C++ function) GB1DMGridGradientFn::compute_fock_from_pot (C++ function) GB1DMGridGradientFn::compute_point_from_dm (C++ function) GB1DMGridGradientFn::GB1DMGridGradientFn (C++ function), [1] GB1DMGridGradientFn::offset (C++ member) GB1DMGridGradientFn::offset_h1 (C++ member) GB1DMGridGradientFn::offset_l1 (C++ member) GB1DMGridGradientFn::poly_work (C++ member) GB1DMGridGradientFn::reset (C++ function) GB1DMGridHessianFn (C++ class) (class in horton.gbasis.cext) GB1DMGridHessianFn::add (C++ function) GB1DMGridHessianFn::compute_fock_from_pot (C++ function) GB1DMGridHessianFn::compute_point_from_dm (C++ function) GB1DMGridHessianFn::GB1DMGridHessianFn (C++ function) GB1DMGridHessianFn::offset (C++ member) GB1DMGridHessianFn::offset_h1 (C++ member) GB1DMGridHessianFn::offset_h2 (C++ member) GB1DMGridHessianFn::offset_l1 (C++ member) GB1DMGridHessianFn::offset_l2 (C++ member) GB1DMGridHessianFn::poly_work (C++ member) GB1DMGridHessianFn::reset (C++ function) GB1DMGridKineticFn (C++ class) (class in horton.gbasis.cext) GB1DMGridKineticFn::add (C++ function) GB1DMGridKineticFn::compute_fock_from_pot (C++ function) GB1DMGridKineticFn::compute_point_from_dm (C++ function) GB1DMGridKineticFn::GB1DMGridKineticFn (C++ function) GB1DMGridKineticFn::offset (C++ member) GB1DMGridKineticFn::offset_h1 (C++ member) GB1DMGridKineticFn::offset_l1 (C++ member) GB1DMGridKineticFn::poly_work (C++ member) GB1DMGridKineticFn::reset (C++ function) GB1DMGridMGGAFn (C++ class) (class in horton.gbasis.cext) GB1DMGridMGGAFn::add (C++ function) GB1DMGridMGGAFn::compute_fock_from_pot (C++ function) GB1DMGridMGGAFn::compute_point_from_dm (C++ function) GB1DMGridMGGAFn::GB1DMGridMGGAFn (C++ function) GB1DMGridMGGAFn::offset (C++ member) GB1DMGridMGGAFn::offset_h1 (C++ member) GB1DMGridMGGAFn::offset_h2 (C++ member) GB1DMGridMGGAFn::offset_l1 (C++ member) GB1DMGridMGGAFn::offset_l2 (C++ member) GB1DMGridMGGAFn::poly_work (C++ member) GB1DMGridMGGAFn::reset (C++ function) GB1ExpGridFn (C++ class) GB1ExpGridFn::compute_point_from_exp (C++ function) GB1ExpGridFn::GB1ExpGridFn (C++ function) GB1ExpGridFn::nfn (C++ member) GB1ExpGridOrbitalFn (C++ class) GB1ExpGridOrbitalFn::add (C++ function) GB1ExpGridOrbitalFn::compute_point_from_exp (C++ function) GB1ExpGridOrbitalFn::GB1ExpGridOrbitalFn (C++ function) GB1ExpGridOrbitalFn::iorbs (C++ member) GB1ExpGridOrbitalFn::norb (C++ member) GB1ExpGridOrbitalFn::offset (C++ member) GB1ExpGridOrbitalFn::poly_work (C++ member) GB1ExpGridOrbitalFn::reset (C++ function) GB1GridFn (C++ class) GB1GridFn::add (C++ function) GB1GridFn::cart_to_pure (C++ function) GB1GridFn::dim_output (C++ member) GB1GridFn::dim_work (C++ member) GB1GridFn::GB1GridFn (C++ function) GB1GridFn::get_dim_output (C++ function) GB1GridFn::get_dim_work (C++ function) GB1GridFn::get_shell_type0 (C++ function) GB1GridFn::i1p (C++ member) GB1GridFn::point (C++ member) GB1GridFn::r0 (C++ member) GB1GridFn::reset (C++ function) GB1GridFn::shell_type0 (C++ member) GB2DMGridFn (C++ class) GB2DMGridFn::add (C++ function) GB2DMGridFn::cart_to_pure (C++ function) GB2DMGridFn::GB2DMGridFn (C++ function) GB2DMGridFn::get_shell_type0 (C++ function) GB2DMGridFn::get_shell_type1 (C++ function) GB2DMGridFn::i2p (C++ member) GB2DMGridFn::point (C++ member) GB2DMGridFn::r0 (C++ member) GB2DMGridFn::r1 (C++ member) GB2DMGridFn::reset (C++ function) GB2DMGridFn::shell_type0 (C++ member) GB2DMGridFn::shell_type1 (C++ member) GB2DMGridHartreeFn (C++ class) GB2DMGridHartreeFn::add (C++ function) GB2DMGridHartreeFn::GB2DMGridHartreeFn (C++ function) GB2DMGridHartreeFn::work_boys (C++ member) GB2DMGridHartreeFn::work_g0 (C++ member) GB2DMGridHartreeFn::work_g1 (C++ member) GB2DMGridHartreeFn::work_g2 (C++ member) GB2DMGridHartreeFn::~GB2DMGridHartreeFn (C++ function) GB2Integral (C++ class) GB2Integral::add (C++ function) GB2Integral::cart_to_pure (C++ function) GB2Integral::GB2Integral (C++ function) GB2Integral::get_shell_type0 (C++ function) GB2Integral::get_shell_type1 (C++ function) GB2Integral::i2p (C++ member) GB2Integral::r0 (C++ member) GB2Integral::r1 (C++ member) GB2Integral::reset (C++ function) GB2Integral::shell_type0 (C++ member) GB2Integral::shell_type1 (C++ member) GB2KineticIntegral (C++ class) (class in horton.gbasis.cext) GB2KineticIntegral::add (C++ function) GB2KineticIntegral::GB2KineticIntegral (C++ function) GB2MomentIntegral (C++ class) GB2MomentIntegral::add (C++ function) GB2MomentIntegral::center (C++ member) GB2MomentIntegral::GB2MomentIntegral (C++ function) GB2MomentIntegral::xyz (C++ member) GB2NuclearAttractionIntegral (C++ class) (class in horton.gbasis.cext) GB2NuclearAttractionIntegral::add (C++ function) GB2NuclearAttractionIntegral::centers (C++ member) GB2NuclearAttractionIntegral::charges (C++ member) GB2NuclearAttractionIntegral::GB2NuclearAttractionIntegral (C++ function) GB2NuclearAttractionIntegral::ncharge (C++ member) GB2NuclearAttractionIntegral::work_boys (C++ member) GB2NuclearAttractionIntegral::work_g0 (C++ member) GB2NuclearAttractionIntegral::work_g1 (C++ member) GB2NuclearAttractionIntegral::work_g2 (C++ member) GB2NuclearAttractionIntegral::~GB2NuclearAttractionIntegral (C++ function) GB2OverlapIntegral (C++ class) (class in horton.gbasis.cext) GB2OverlapIntegral::add (C++ function) GB2OverlapIntegral::GB2OverlapIntegral (C++ function) GB4ElectronRepulsionIntegralLibInt (C++ class) (class in horton.gbasis.cext) GB4ElectronRepulsionIntegralLibInt::GB4ElectronRepulsionIntegralLibInt (C++ function) GB4ElectronRepulsionIntegralLibInt::laplace_of_potential (C++ function) GB4ErfIntegralLibInt (C++ class) (class in horton.gbasis.cext) GB4ErfIntegralLibInt::GB4ErfIntegralLibInt (C++ function) GB4ErfIntegralLibInt::get_mu (C++ function) GB4ErfIntegralLibInt::laplace_of_potential (C++ function) GB4ErfIntegralLibInt::mu (C++ member) GB4GaussIntegralLibInt (C++ class) (class in horton.gbasis.cext) GB4GaussIntegralLibInt::alpha (C++ member) GB4GaussIntegralLibInt::c (C++ member) GB4GaussIntegralLibInt::GB4GaussIntegralLibInt (C++ function) GB4GaussIntegralLibInt::get_alpha (C++ function) GB4GaussIntegralLibInt::get_c (C++ function) GB4GaussIntegralLibInt::laplace_of_potential (C++ function) GB4Integral (C++ class) (class in horton.gbasis.cext) GB4Integral::add (C++ function) GB4Integral::cart_to_pure (C++ function) GB4Integral::GB4Integral (C++ function) GB4Integral::get_shell_type0 (C++ function) GB4Integral::get_shell_type1 (C++ function) GB4Integral::get_shell_type2 (C++ function) GB4Integral::get_shell_type3 (C++ function) GB4Integral::r0 (C++ member) GB4Integral::r1 (C++ member) GB4Integral::r2 (C++ member) GB4Integral::r3 (C++ member) GB4Integral::reset (C++ function) GB4Integral::shell_type0 (C++ member) GB4Integral::shell_type1 (C++ member) GB4Integral::shell_type2 (C++ member) GB4Integral::shell_type3 (C++ member) GB4IntegralLibInt (C++ class) GB4IntegralLibInt::ab (C++ member) GB4IntegralLibInt::ab2 (C++ member) GB4IntegralLibInt::add (C++ function) GB4IntegralLibInt::cd (C++ member) GB4IntegralLibInt::cd2 (C++ member) GB4IntegralLibInt::erieval (C++ member) GB4IntegralLibInt::GB4IntegralLibInt (C++ function) GB4IntegralLibInt::laplace_of_potential (C++ function) GB4IntegralLibInt::libint_args (C++ member) GB4IntegralLibInt::order (C++ member) GB4IntegralLibInt::reset (C++ function) GB4IntegralLibInt::~GB4IntegralLibInt (C++ function) GB4IntegralWrapper (C++ class) GB4IntegralWrapper::begin0 (C++ member) GB4IntegralWrapper::begin2 (C++ member) GB4IntegralWrapper::compute (C++ function) GB4IntegralWrapper::compute_diagonal (C++ function) GB4IntegralWrapper::compute_shell (C++ function) GB4IntegralWrapper::gb4int (C++ member) GB4IntegralWrapper::GB4IntegralWrapper (C++ function) GB4IntegralWrapper::get_2index_slice (C++ function) GB4IntegralWrapper::get_nbasis (C++ function) GB4IntegralWrapper::gobasis (C++ member) GB4IntegralWrapper::integrals (C++ member) GB4IntegralWrapper::ishell0 (C++ member) GB4IntegralWrapper::ishell2 (C++ member) GB4IntegralWrapper::max_shell_size (C++ member) GB4IntegralWrapper::select_2index (C++ function) GB4IntegralWrapper::slice_size (C++ member) GB4IntegralWrapper::~GB4IntegralWrapper (C++ function) GB4RAlphaIntegralLibInt (C++ class) (class in horton.gbasis.cext) GB4RAlphaIntegralLibInt::alpha (C++ member) GB4RAlphaIntegralLibInt::GB4RAlphaIntegralLibInt (C++ function) GB4RAlphaIntegralLibInt::get_alpha (C++ function) GB4RAlphaIntegralLibInt::laplace_of_potential (C++ function) gb_overlap_int1d (C++ function) gb_overlap_int1d() (in module horton.gbasis.cext) GBasis (C++ class) GBasis::alphas (C++ member) GBasis::basis_offsets (C++ member) GBasis::centers (C++ member) GBasis::compute_four_index (C++ function) GBasis::compute_grid_point1 (C++ function) GBasis::compute_grid_point2 (C++ function) GBasis::compute_two_index (C++ function) GBasis::con_coeffs (C++ member) GBasis::GBasis (C++ function) GBasis::get_basis_offsets (C++ function) GBasis::get_max_shell_type (C++ function) GBasis::get_nbasis (C++ function) GBasis::get_nscales (C++ function) GBasis::get_prim_offsets (C++ function) GBasis::get_scales (C++ function) GBasis::get_shell_lookup (C++ function) GBasis::init_scales (C++ function) GBasis::max_shell_type (C++ member) GBasis::nbasis (C++ member) GBasis::ncenter (C++ member)

GBasis::normalization (C++ function) GBasis::nprim_total (C++ member) GBasis::nprims (C++ member) GBasis::nscales (C++ member) GBasis::nshell (C++ member) GBasis::prim_offsets (C++ member) GBasis::scales (C++ member) GBasis::scales_offsets (C++ member) GBasis::shell_lookup (C++ member) GBasis::shell_map (C++ member) GBasis::shell_types (C++ member) GBasis::~GBasis (C++ function) GBCalculator (C++ class) GBCalculator::GBCalculator (C++ function) GBCalculator::get_max_nbasis (C++ function) GBCalculator::get_max_shell_type (C++ function) GBCalculator::get_nwork (C++ function) GBCalculator::get_work (C++ function) GBCalculator::max_nbasis (C++ member) GBCalculator::max_shell_type (C++ member) GBCalculator::nwork (C++ member) GBCalculator::swap_work (C++ function) GBCalculator::work_cart (C++ member) GBCalculator::work_pure (C++ member) GBCalculator::~GBCalculator (C++ function) generate() (horton.symmetry.Symmetry method) generators (horton.symmetry.Symmetry attribute) get() (horton.gbasis.gobasis.GOBasisFamily method) (horton.grid.atgrid.AtomicGridSpec method) (horton.io.gaussian.FCHKFile method) (horton.io.lockedh5.LockedH5File method) get_2index_slice() (in module horton.gbasis.cext) get_basis_atoms() (horton.gbasis.cext.GOBasis method) get_cartesian_powers() (in module horton.moments) get_cell() (horton.grid.cext.UniformGrid method) get_charges() (horton.part.proatomdb.ProAtomDB method) get_default_int1d() (horton.grid.cext.ExpRTransform method) (horton.grid.cext.HyperbolicRTransform method) (horton.grid.cext.IdentityRTransform method) (horton.grid.cext.LinearRTransform method) (horton.grid.cext.PowerRTransform method) (horton.grid.cext.RTransform method) get_dense() (horton.matrix.cholesky.CholeskyFourIndex method) get_deriv() (horton.grid.cext.ExpRTransform method) (horton.grid.cext.HyperbolicRTransform method) (horton.grid.cext.IdentityRTransform method) (horton.grid.cext.LinearRTransform method) (horton.grid.cext.PowerRTransform method) (horton.grid.cext.RTransform method) get_deriv2() (horton.grid.cext.ExpRTransform method) (horton.grid.cext.HyperbolicRTransform method) (horton.grid.cext.IdentityRTransform method) (horton.grid.cext.LinearRTransform method) (horton.grid.cext.PowerRTransform method) (horton.grid.cext.RTransform method) get_deriv3() (horton.grid.cext.ExpRTransform method) (horton.grid.cext.HyperbolicRTransform method) (horton.grid.cext.IdentityRTransform method) (horton.grid.cext.LinearRTransform method) (horton.grid.cext.PowerRTransform method) (horton.grid.cext.RTransform method) get_dm_full() (horton.io.iodata.IOData method) get_dm_spin() (horton.io.iodata.IOData method) get_element() (horton.matrix.base.FourIndex method) (horton.matrix.base.OneIndex method) (horton.matrix.base.ThreeIndex method) (horton.matrix.base.TwoIndex method) (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseOneIndex method) (horton.matrix.dense.DenseThreeIndex method) (horton.matrix.dense.DenseTwoIndex method) get_exx_fraction() (horton.meanfield.libxc.RLibXCHybridGGA method) (horton.meanfield.libxc.RLibXCHybridMGGA method) (horton.meanfield.libxc.ULibXCHybridGGA method) (horton.meanfield.libxc.ULibXCHybridMGGA method) get_fn() (horton.context.Context method) get_free_problem() (horton.quadprog.QPSolver method) get_glength() (horton.cext.Cell method) get_gobasis() (in module horton.gbasis.gobasis) get_grid() (horton.part.base.Part method) (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) get_grid_cell() (horton.grid.cext.UniformGrid method) get_gspacing() (horton.cext.Cell method) get_homo_energy() (horton.matrix.dense.DenseExpansion method) get_homo_index() (horton.matrix.dense.DenseExpansion method) get_homo_lumo() (in module horton.meanfield.utils) get_hyb_exx_fraction() (horton.meanfield.cext.RLibXCWrapper method) (horton.meanfield.cext.ULibXCWrapper method) get_include() (horton.context.Context method) get_interpolation_info() (horton.part.hirshfeld_i.HirshfeldIWPart method) get_isolated() (horton.part.hirshfeld_i.HirshfeldIWPart method) get_level_shift() (in module horton.meanfield.utils) get_lumo_energy() (horton.matrix.dense.DenseExpansion method) get_lumo_index() (horton.matrix.dense.DenseExpansion method) get_max() (horton.matrix.dense.DenseOneIndex method) get_max_shell_type (C++ function) get_max_shell_type() (in module horton.gbasis.cext) get_memory_estimates() (horton.part.base.Part method) (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) get_moldens() (horton.part.base.Part method) (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) get_moment() (horton.part.proatomdb.ProAtomRecord method) get_mulliken_operators() (in module horton.part.mulliken) get_ncart() (in module horton.moments) get_ncart_cumul() (in module horton.moments) get_npure() (in module horton.moments) get_npure_cumul() (in module horton.moments) get_numbers() (horton.part.proatomdb.ProAtomDB method) get_proatom_rho() (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) get_proatom_spline() (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) get_radii() (horton.grid.cext.ExpRTransform method) (horton.grid.cext.HyperbolicRTransform method) (horton.grid.cext.IdentityRTransform method) (horton.grid.cext.LinearRTransform method) (horton.grid.cext.PowerRTransform method) (horton.grid.cext.RTransform method) get_random_rotation() (in module horton.grid.atgrid) get_ranges_rcut() (horton.cext.Cell method) (horton.grid.cext.UniformGrid method) get_record() (horton.part.proatomdb.ProAtomDB method) get_rgrid() (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.proatomdb.ProAtomDB method) (horton.part.stockholder.StockholderWPart method) get_rho() (horton.part.proatomdb.ProAtomDB method) get_rlength() (horton.cext.Cell method) get_rmsds() (horton.quadprog.QPSolver method) get_rotation_matrix() (in module horton.grid.atgrid) get_rspacing() (horton.cext.Cell method) get_scales() (horton.gbasis.cext.GOBasis method) get_segmented_bcs() (horton.gbasis.gobasis.GOBasisContraction method) get_shell_nbasis (C++ function) get_shell_nbasis() (in module horton.gbasis.cext) get_size() (horton.grid.atgrid.AtomicGridSpec method) get_somefn() (horton.part.hirshfeld_i.HirshfeldIWPart method) get_spherical_average() (horton.grid.atgrid.AtomicGrid method) get_spherical_decomposition() (horton.grid.atgrid.AtomicGrid method) get_spin() (in module horton.meanfield.utils) get_spindens() (horton.part.base.Part method) (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) get_spline() (horton.part.proatomdb.ProAtomDB method) get_subs() (horton.scripts.atomdb.Template method) get_subset() (horton.gbasis.cext.GOBasis method) get_wcor() (horton.part.base.Part method) (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) get_weights() (horton.grid.int1d.CubicIntegrator1D method) (horton.grid.int1d.Integrator1D method) (horton.grid.int1d.SimpsonIntegrator1D method) (horton.grid.int1d.StubIntegrator1D method) (horton.grid.int1d.TrapezoidIntegrator1D method) get_work() (horton.gbasis.cext.GB1DMGridDensityFn method) (horton.gbasis.cext.GB1DMGridGGAFn method) (horton.gbasis.cext.GB1DMGridGradientFn method) (horton.gbasis.cext.GB1DMGridHessianFn method) (horton.gbasis.cext.GB1DMGridKineticFn method) (horton.gbasis.cext.GB1DMGridMGGAFn method) (horton.gbasis.cext.GB2KineticIntegral method) (horton.gbasis.cext.GB2NuclearAttractionIntegral method) (horton.gbasis.cext.GB2OverlapIntegral method) (horton.gbasis.cext.GB4ElectronRepulsionIntegralLibInt method) (horton.gbasis.cext.GB4ErfIntegralLibInt method) (horton.gbasis.cext.GB4GaussIntegralLibInt method) (horton.gbasis.cext.GB4Integral method) (horton.gbasis.cext.GB4RAlphaIntegralLibInt method) glengths (horton.cext.Cell attribute) glob() (horton.context.Context method) gob_cart_normalization (C++ function) gob_cart_normalization() (in module horton.gbasis.cext) gob_pure_normalization (C++ function) gob_pure_normalization() (in module horton.gbasis.cext) GOBasis (C++ class) (class in horton.gbasis.cext) GOBasis::compute_electron_repulsion (C++ function) GOBasis::compute_erf_repulsion (C++ function) GOBasis::compute_gauss_repulsion (C++ function) GOBasis::compute_grid1_dm (C++ function) GOBasis::compute_grid1_exp (C++ function) GOBasis::compute_grid1_fock (C++ function) GOBasis::compute_grid2_dm (C++ function) GOBasis::compute_kinetic (C++ function) GOBasis::compute_multipole_moment (C++ function) GOBasis::compute_nuclear_attraction (C++ function) GOBasis::compute_overlap (C++ function) GOBasis::compute_ralpha_repulsion (C++ function) GOBasis::GOBasis (C++ function) GOBasis::normalization (C++ function) GOBasisAtom (class in horton.gbasis.gobasis) GOBasisContraction (class in horton.gbasis.gobasis) GOBasisDesc (class in horton.gbasis.gobasis) GOBasisFamily (class in horton.gbasis.gobasis) gpt_coeff (C++ function) gpt_coeff() (in module horton.gbasis.cext) gradient() (horton.espfit.cost.ESPCost method) grid (horton.part.base.Part attribute) (horton.part.base.WPart attribute) (horton.part.becke.BeckeWPart attribute) (horton.part.hirshfeld.HirshfeldWPart attribute) (horton.part.hirshfeld_i.HirshfeldIWPart attribute) (horton.part.iterstock.IterativeStockholderWPart attribute) (horton.part.mbis.MBISWPart attribute) (horton.part.stockholder.StockholderWPart attribute) grid_rvecs (horton.grid.cext.UniformGrid attribute) GridGroup (class in horton.meanfield.gridgroup) GridObservable (class in horton.meanfield.gridgroup) gspacings (horton.cext.Cell attribute) guess_core_hamiltonian() (in module horton.meanfield.guess) gvecs (horton.cext.Cell attribute)

H

h0 (horton.grid.visual.RectangleGrid attribute) h1 (horton.grid.visual.RectangleGrid attribute) half() (horton.grid.cext.ExpRTransform method) (horton.grid.cext.HyperbolicRTransform method) (horton.grid.cext.IdentityRTransform method) (horton.grid.cext.LinearRTransform method) (horton.grid.cext.PowerRTransform method) (horton.grid.cext.RTransform method) ham has_key() (horton.io.gaussian.FCHKFile method) hermite_node (C++ function) hermite_node() (in module horton.grid.cext) hermite_overlap2 (C++ function) hermite_overlap2() (in module horton.grid.cext) hermite_overlap3 (C++ function) hermite_overlap3() (in module horton.grid.cext) hermite_product2 (C++ function) hermite_product2() (in module horton.grid.cext) HirshfeldIWPart (class in horton.part.hirshfeld_i) HirshfeldWPart (class in horton.part.hirshfeld) homo_energy (horton.matrix.dense.DenseExpansion attribute) horton (module) horton.cache (module) horton.cext (module) horton.constants (module) horton.context (module) horton.espfit (module) horton.espfit.cext (module) horton.espfit.cost (module) horton.exceptions (module) horton.gbasis (module) horton.gbasis.cext (module) horton.gbasis.gobasis (module) horton.gbasis.iobas (module) horton.grid (module) horton.grid.atgrid (module) horton.grid.base (module) horton.grid.cext (module) horton.grid.int1d (module) horton.grid.molgrid (module) horton.grid.ode2 (module) horton.grid.poisson (module) horton.grid.radial (module) horton.grid.utils (module) horton.grid.visual (module) horton.io (module) horton.io.cif (module) horton.io.cp2k (module) horton.io.cube (module) horton.io.gaussian (module) horton.io.internal (module) horton.io.iodata (module) horton.io.lockedh5 (module) horton.io.molden (module) horton.io.molekel (module) horton.io.molpro (module) horton.io.vasp (module) horton.io.wfn (module) horton.io.xyz (module) horton.log (module) horton.matrix (module) horton.matrix.base (module)

horton.matrix.cext (module) horton.matrix.cholesky (module) horton.matrix.dense (module) horton.meanfield (module) horton.meanfield.bond_order (module) horton.meanfield.builtin (module) horton.meanfield.cext (module) horton.meanfield.convergence (module) horton.meanfield.gridgroup (module) horton.meanfield.guess (module) horton.meanfield.hamiltonian (module) horton.meanfield.libxc (module) horton.meanfield.observable (module) horton.meanfield.occ (module) horton.meanfield.project (module) horton.meanfield.response (module) horton.meanfield.rotate (module) horton.meanfield.scf (module) horton.meanfield.scf_cdiis (module) horton.meanfield.scf_diis (module) horton.meanfield.scf_ediis (module) horton.meanfield.scf_ediis2 (module) horton.meanfield.scf_oda (module) horton.meanfield.utils (module) horton.modelhamiltonians (module) horton.modelhamiltonians.physmodham (module) horton.moments (module) horton.orbital_utils (module) horton.part (module) horton.part.base (module) horton.part.becke (module) horton.part.hirshfeld (module) horton.part.hirshfeld_i (module) horton.part.iterstock (module) horton.part.mbis (module) horton.part.mulliken (module) horton.part.proatomdb (module) horton.part.stockholder (module) horton.part.symmetry (module) horton.periodic (module) horton.quadprog (module) horton.scripts (module) horton.scripts.atomdb (module) horton.scripts.common (module) horton.scripts.espfit (module) horton.scripts.hdf2csv (module) horton.scripts.wpart (module) horton.symmetry (module) horton.units (module) horton.utils (module) Hubbard (class in horton.modelhamiltonians.physmodham) HyperbolicRTransform (C++ class) (class in horton.grid.cext) HyperbolicRTransform::a (C++ member) HyperbolicRTransform::b (C++ member) HyperbolicRTransform::deriv (C++ function) HyperbolicRTransform::deriv2 (C++ function) HyperbolicRTransform::deriv3 (C++ function) HyperbolicRTransform::get_a (C++ function) HyperbolicRTransform::get_b (C++ function) HyperbolicRTransform::HyperbolicRTransform (C++ function) HyperbolicRTransform::inv (C++ function) HyperbolicRTransform::radius (C++ function)

I

iabs() (horton.matrix.dense.DenseTwoIndex method) iadd() (horton.matrix.base.FourIndex method) (horton.matrix.base.OneIndex method) (horton.matrix.base.ThreeIndex method) (horton.matrix.base.TwoIndex method) (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseOneIndex method) (horton.matrix.dense.DenseThreeIndex method) (horton.matrix.dense.DenseTwoIndex method) iadd_contract_two_one() (horton.matrix.dense.DenseTwoIndex method) iadd_dot() (horton.matrix.dense.DenseTwoIndex method) iadd_dott() (horton.matrix.dense.DenseTwoIndex method) iadd_exchange() (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseFourIndex method) iadd_expand_three_to_four() (horton.matrix.dense.DenseFourIndex method) iadd_expand_two_one() (horton.matrix.dense.DenseThreeIndex method) iadd_expand_two_to_four() (horton.matrix.dense.DenseFourIndex method) iadd_expand_two_two() (horton.matrix.dense.DenseThreeIndex method) iadd_kron() (horton.matrix.dense.DenseTwoIndex method) iadd_mult() (horton.matrix.dense.DenseTwoIndex method) iadd_one_mult() (horton.matrix.dense.DenseTwoIndex method) iadd_outer() (horton.matrix.dense.DenseTwoIndex method) iadd_shift() (horton.matrix.dense.DenseTwoIndex method) iadd_slice() (horton.matrix.dense.DenseThreeIndex method) (horton.matrix.dense.DenseTwoIndex method) iadd_t() (horton.matrix.dense.DenseTwoIndex method) iadd_tdot() (horton.matrix.dense.DenseTwoIndex method) id (horton.io.lockedh5.LockedH5File attribute) identify() (horton.symmetry.Symmetry method) IdentityRTransform (C++ class) (class in horton.grid.cext) IdentityRTransform::deriv (C++ function) IdentityRTransform::deriv2 (C++ function) IdentityRTransform::deriv3 (C++ function) IdentityRTransform::IdentityRTransform (C++ function) IdentityRTransform::inv (C++ function) IdentityRTransform::radius (C++ function) idot() (horton.matrix.dense.DenseTwoIndex method) idpattern (horton.scripts.atomdb.Template attribute) imul() (horton.matrix.dense.DenseExpansion method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseTwoIndex method) imul_t() (horton.matrix.dense.DenseTwoIndex method) inc() (horton.gbasis.cext.IterPow1 method) (horton.gbasis.cext.IterPow2 method) inc_prim() (horton.gbasis.cext.IterGB1 method) (horton.gbasis.cext.IterGB2 method) (horton.gbasis.cext.IterGB4 method) inc_shell() (horton.gbasis.cext.IterGB1 method) (horton.gbasis.cext.IterGB2 method) (horton.gbasis.cext.IterGB4 method) index_wrap (C++ function) index_wrap() (in module horton.grid.cext), [1] inner() (horton.matrix.base.TwoIndex method) (horton.matrix.dense.DenseTwoIndex method) int1d (horton.grid.radial.RadialGrid attribute) integrate() (horton.grid.atgrid.AtomicGrid method) (horton.grid.base.IntGrid method) (horton.grid.cext.UniformGrid method) (horton.grid.molgrid.BeckeMolGrid method) (horton.grid.radial.RadialGrid method) (horton.grid.visual.LineGrid method) (horton.grid.visual.RectangleGrid method) Integrator1D (class in horton.grid.int1d) IntGrid (class in horton.grid.base) inv() (horton.grid.cext.ExpRTransform method) (horton.grid.cext.HyperbolicRTransform method) (horton.grid.cext.IdentityRTransform method) (horton.grid.cext.LinearRTransform method) (horton.grid.cext.PowerRTransform method) (horton.grid.cext.RTransform method) inverse() (horton.matrix.dense.DenseTwoIndex method) IOData (class in horton.io.iodata) iortho() (horton.matrix.dense.DenseTwoIndex method) ipot_energy (horton.part.proatomdb.ProAtomRecord attribute) is_decoupled (horton.matrix.cholesky.CholeskyFourIndex attribute) is_generalized() (horton.gbasis.gobasis.GOBasisContraction method) is_shape_symmetric() (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseTwoIndex method) is_symmetric() (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseTwoIndex method) iscale() (horton.matrix.base.FourIndex method) (horton.matrix.base.OneIndex method) (horton.matrix.base.ThreeIndex method) (horton.matrix.base.TwoIndex method) (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseOneIndex method) (horton.matrix.dense.DenseThreeIndex method) (horton.matrix.dense.DenseTwoIndex method) items() (horton.io.gaussian.FCHKFile method) (horton.io.lockedh5.LockedH5File method) iter_datasets() (in module horton.scripts.hdf2csv) iter_elements() (in module horton.scripts.common) iter_equiv_pos_terms() (in module horton.io.cif) iter_mults() (in module horton.scripts.atomdb) iter_pow1_inc (C++ function) iter_pow1_inc() (in module horton.gbasis.cext) iter_states() (in module horton.scripts.atomdb) IterativeProatomMixin (class in horton.part.iterstock) IterativeStockholderWPart (class in horton.part.iterstock) IterGB1 (C++ class) (class in horton.gbasis.cext) IterGB1::alpha0 (C++ member) IterGB1::basis_offsets (C++ member) IterGB1::con_coeff (C++ member) IterGB1::gbasis (C++ member) IterGB1::ibasis0 (C++ member) IterGB1::inc_prim (C++ function) IterGB1::inc_shell (C++ function) IterGB1::iprim0 (C++ member) IterGB1::ishell0 (C++ member) IterGB1::IterGB1 (C++ function) IterGB1::nprim0 (C++ member)

IterGB1::oprim0 (C++ member) IterGB1::r0 (C++ member) IterGB1::scales0 (C++ member) IterGB1::shell_type0 (C++ member) IterGB1::store (C++ function) IterGB1::update_prim (C++ function) IterGB1::update_shell (C++ function) IterGB2 (C++ class) (class in horton.gbasis.cext) IterGB2::alpha0 (C++ member) IterGB2::alpha1 (C++ member) IterGB2::basis_offsets (C++ member) IterGB2::con_coeff (C++ member) IterGB2::dot (C++ function) IterGB2::gbasis (C++ member) IterGB2::ibasis0 (C++ member) IterGB2::ibasis1 (C++ member) IterGB2::inc_prim (C++ function) IterGB2::inc_shell (C++ function) IterGB2::iprim0 (C++ member) IterGB2::iprim1 (C++ member) IterGB2::ishell0 (C++ member) IterGB2::ishell1 (C++ member) IterGB2::IterGB2 (C++ function) IterGB2::nprim0 (C++ member) IterGB2::nprim1 (C++ member) IterGB2::oprim0 (C++ member) IterGB2::oprim1 (C++ member) IterGB2::r0 (C++ member) IterGB2::r1 (C++ member) IterGB2::scales0 (C++ member) IterGB2::scales1 (C++ member) IterGB2::shell_type0 (C++ member) IterGB2::shell_type1 (C++ member) IterGB2::store (C++ function) IterGB2::update_prim (C++ function) IterGB2::update_shell (C++ function) IterGB4 (C++ class) (class in horton.gbasis.cext) IterGB4::alpha0 (C++ member) IterGB4::alpha1 (C++ member) IterGB4::alpha2 (C++ member) IterGB4::alpha3 (C++ member) IterGB4::basis_offsets (C++ member) IterGB4::con_coeff (C++ member) IterGB4::gbasis (C++ member) IterGB4::ibasis0 (C++ member) IterGB4::ibasis1 (C++ member) IterGB4::ibasis2 (C++ member) IterGB4::ibasis3 (C++ member) IterGB4::inc_prim (C++ function) IterGB4::inc_shell (C++ function) IterGB4::iprim0 (C++ member) IterGB4::iprim1 (C++ member) IterGB4::iprim2 (C++ member) IterGB4::iprim3 (C++ member) IterGB4::ishell0 (C++ member) IterGB4::ishell1 (C++ member) IterGB4::ishell2 (C++ member) IterGB4::ishell3 (C++ member) IterGB4::ishell3_max (C++ member) IterGB4::IterGB4 (C++ function) IterGB4::nprim0 (C++ member) IterGB4::nprim1 (C++ member) IterGB4::nprim2 (C++ member) IterGB4::nprim3 (C++ member) IterGB4::oprim0 (C++ member) IterGB4::oprim1 (C++ member) IterGB4::oprim2 (C++ member) IterGB4::oprim3 (C++ member) IterGB4::r0 (C++ member) IterGB4::r1 (C++ member) IterGB4::r2 (C++ member) IterGB4::r3 (C++ member) IterGB4::scales0 (C++ member) IterGB4::scales1 (C++ member) IterGB4::scales2 (C++ member) IterGB4::scales3 (C++ member) IterGB4::shell_type0 (C++ member) IterGB4::shell_type1 (C++ member) IterGB4::shell_type2 (C++ member) IterGB4::shell_type3 (C++ member) IterGB4::store (C++ function) IterGB4::update_prim (C++ function) IterGB4::update_shell (C++ function) iteritems() (horton.cache.Cache method) (horton.io.gaussian.FCHKFile method) (horton.io.lockedh5.LockedH5File method) iterkeys() (horton.cache.Cache method) (horton.io.gaussian.FCHKFile method) (horton.io.lockedh5.LockedH5File method) IterPow1 (C++ class) (class in horton.gbasis.cext) IterPow1::ibasis0 (C++ member) IterPow1::inc (C++ function) IterPow1::n0 (C++ member) IterPow1::reset (C++ function) IterPow1::shell_type0 (C++ member) IterPow2 (C++ class) (class in horton.gbasis.cext) IterPow2::ibasis0 (C++ member) IterPow2::ibasis1 (C++ member) IterPow2::inc (C++ function) IterPow2::n0 (C++ member) IterPow2::n1 (C++ member) IterPow2::offset (C++ member) IterPow2::reset (C++ function) IterPow2::shell_type0 (C++ member) IterPow2::shell_type1 (C++ member) itervalues() (horton.cache.Cache method) (horton.io.gaussian.FCHKFile method) (horton.io.lockedh5.LockedH5File method) itranspose() (horton.matrix.base.TwoIndex method) (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseExpansion method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseTwoIndex method)

J

jfac (C++ function) jfac() (in module horton.gbasis.cext)

just_once() (in module horton.cache) JustOnceClass (class in horton.cache)

K

k (horton.grid.molgrid.BeckeMolGrid attribute) (horton.part.becke.BeckeWPart attribute) key (horton.meanfield.cext.RLibXCWrapper attribute) (horton.meanfield.cext.ULibXCWrapper attribute) keys() (horton.io.gaussian.FCHKFile method) (horton.io.lockedh5.LockedH5File method) kin

kind (horton.meanfield.cext.RLibXCWrapper attribute) (horton.meanfield.cext.ULibXCWrapper attribute) (horton.meanfield.scf.PlainSCFSolver attribute) (horton.meanfield.scf_cdiis.CDIISSCFSolver attribute) (horton.meanfield.scf_ediis.EDIISSCFSolver attribute) (horton.meanfield.scf_ediis2.EDIIS2SCFSolver attribute) (horton.meanfield.scf_oda.ODASCFSolver attribute) kinetic

L

l (horton.grid.cext.PotentialExtrapolation attribute) l0 (horton.grid.visual.RectangleGrid attribute) l1 (horton.grid.visual.RectangleGrid attribute) labels (horton.symmetry.Symmetry attribute) lebedev_laikov_sphere (C++ function) lebedev_laikov_sphere() (in module horton.grid.cext) lf libint_arg_t (C++ class) libint_arg_t::alpha (C++ member) libint_arg_t::am (C++ member) libint_arg_t::r (C++ member) libver (horton.io.lockedh5.LockedH5File attribute) LibXCEnergy (class in horton.meanfield.libxc) LibXCWrapper (horton.meanfield.libxc.LibXCEnergy attribute) (horton.meanfield.libxc.RLibXCGGA attribute) (horton.meanfield.libxc.RLibXCHybridGGA attribute) (horton.meanfield.libxc.RLibXCHybridMGGA attribute) (horton.meanfield.libxc.RLibXCLDA attribute) (horton.meanfield.libxc.RLibXCMGGA attribute) (horton.meanfield.libxc.ULibXCGGA attribute) (horton.meanfield.libxc.ULibXCHybridGGA attribute) (horton.meanfield.libxc.ULibXCHybridMGGA attribute) (horton.meanfield.libxc.ULibXCLDA attribute) (horton.meanfield.libxc.ULibXCMGGA attribute) LinalgFactory (class in horton.matrix.base) LinalgObject (class in horton.matrix.base) linear (horton.part.base.Part attribute) (horton.part.base.WPart attribute) (horton.part.becke.BeckeWPart attribute) (horton.part.hirshfeld.HirshfeldWPart attribute) (horton.part.hirshfeld_i.HirshfeldIWPart attribute) (horton.part.iterstock.IterativeStockholderWPart attribute) (horton.part.mbis.MBISWPart attribute) (horton.part.stockholder.StockholderWPart attribute) LinearRTransform (C++ class) (class in horton.grid.cext) LinearRTransform::alpha (C++ member) LinearRTransform::deriv (C++ function) LinearRTransform::deriv2 (C++ function) LinearRTransform::deriv3 (C++ function) LinearRTransform::get_alpha (C++ function) LinearRTransform::get_rmax (C++ function) LinearRTransform::get_rmin (C++ function) LinearRTransform::inv (C++ function) LinearRTransform::LinearRTransform (C++ function) LinearRTransform::radius (C++ function) LinearRTransform::rmax (C++ member)

LinearRTransform::rmin (C++ member) LineGrid (class in horton.grid.visual) lmax (horton.part.base.Part attribute) (horton.part.base.WPart attribute) (horton.part.becke.BeckeWPart attribute) (horton.part.hirshfeld.HirshfeldWPart attribute) (horton.part.hirshfeld_i.HirshfeldIWPart attribute) (horton.part.iterstock.IterativeStockholderWPart attribute) (horton.part.mbis.MBISWPart attribute) (horton.part.stockholder.StockholderWPart attribute) lmaxs (horton.grid.atgrid.AtomicGrid attribute) load() (horton.cache.Cache method) (horton.gbasis.gobasis.GOBasisFamily method) load_atom_cp2k() (in module horton.io.cp2k) load_basis_atom_map_gbs() (in module horton.gbasis.iobas) load_basis_atom_map_nwchem() (in module horton.gbasis.iobas) load_charges() (in module horton.scripts.espfit) load_chgcar() (in module horton.io.vasp) load_cif() (in module horton.io.cif) load_cost() (in module horton.scripts.espfit) load_cube() (in module horton.io.cube) load_fchk() (in module horton.io.gaussian) load_fcidump() (in module horton.io.molpro) load_h5() (in module horton.io.internal) load_locpot() (in module horton.io.vasp) load_mkl() (in module horton.io.molekel) load_molden() (in module horton.io.molden) load_operators_g09() (in module horton.io.gaussian) load_poscar() (in module horton.io.vasp) load_rho() (in module horton.scripts.espfit) load_wfn() (in module horton.io.wfn) load_wfn_low() (in module horton.io.wfn) load_xyz() (in module horton.io.xyz) local (horton.part.base.Part attribute) (horton.part.base.WPart attribute) (horton.part.becke.BeckeWPart attribute) (horton.part.hirshfeld.HirshfeldWPart attribute) (horton.part.hirshfeld_i.HirshfeldIWPart attribute) (horton.part.iterstock.IterativeStockholderWPart attribute) (horton.part.mbis.MBISWPart attribute) (horton.part.stockholder.StockholderWPart attribute) LockedH5File (class in horton.io.lockedh5) log log() (horton.meanfield.hamiltonian.REffHam method) (horton.meanfield.hamiltonian.UEffHam method) (horton.quadprog.QPSolver method) (horton.scripts.atomdb.EnergyTable method) lumo_energy (horton.matrix.dense.DenseExpansion attribute)

M

max_at_edge() (in module horton.scripts.espfit) max_nbasis (horton.gbasis.cext.GB1DMGridDensityFn attribute) (horton.gbasis.cext.GB1DMGridGGAFn attribute) (horton.gbasis.cext.GB1DMGridGradientFn attribute) (horton.gbasis.cext.GB1DMGridHessianFn attribute) (horton.gbasis.cext.GB1DMGridKineticFn attribute) (horton.gbasis.cext.GB1DMGridMGGAFn attribute) (horton.gbasis.cext.GB2KineticIntegral attribute) (horton.gbasis.cext.GB2NuclearAttractionIntegral attribute) (horton.gbasis.cext.GB2OverlapIntegral attribute) (horton.gbasis.cext.GB4ElectronRepulsionIntegralLibInt attribute) (horton.gbasis.cext.GB4ErfIntegralLibInt attribute) (horton.gbasis.cext.GB4GaussIntegralLibInt attribute) (horton.gbasis.cext.GB4Integral attribute) (horton.gbasis.cext.GB4RAlphaIntegralLibInt attribute) MAX_NCART_CUMUL (C macro) MAX_NCART_CUMUL_D (C macro) MAX_NCART_CUMUL_DD (C macro) MAX_SHELL_TYPE (C macro) max_shell_type (horton.gbasis.cext.GB1DMGridDensityFn attribute) (horton.gbasis.cext.GB1DMGridGGAFn attribute) (horton.gbasis.cext.GB1DMGridGradientFn attribute) (horton.gbasis.cext.GB1DMGridHessianFn attribute) (horton.gbasis.cext.GB1DMGridKineticFn attribute) (horton.gbasis.cext.GB1DMGridMGGAFn attribute) (horton.gbasis.cext.GB2KineticIntegral attribute) (horton.gbasis.cext.GB2NuclearAttractionIntegral attribute) (horton.gbasis.cext.GB2OverlapIntegral attribute) (horton.gbasis.cext.GB4ElectronRepulsionIntegralLibInt attribute) (horton.gbasis.cext.GB4ErfIntegralLibInt attribute) (horton.gbasis.cext.GB4GaussIntegralLibInt attribute) (horton.gbasis.cext.GB4Integral attribute) (horton.gbasis.cext.GB4RAlphaIntegralLibInt attribute) (horton.gbasis.cext.GOBasis attribute)

MBISWPart (class in horton.part.mbis) message (horton.exceptions.ElectronCountError attribute) (horton.exceptions.NoSCFConvergence attribute) (horton.exceptions.SymmetryError attribute) (horton.meanfield.project.ProjectionError attribute) mic() (horton.cext.Cell method) mode (horton.grid.molgrid.BeckeMolGrid attribute) (horton.io.lockedh5.LockedH5File attribute) mol moldens move() (horton.io.lockedh5.LockedH5File method) mu (horton.gbasis.cext.GB4ErfIntegralLibInt attribute) mult() (horton.matrix.dense.DenseOneIndex method) multiply_dens_mask (C++ function) multiply_dens_mask() (in module horton.espfit.cext) multiply_far_mask (C++ function) multiply_far_mask() (in module horton.espfit.cext) multiply_near_mask (C++ function) multiply_near_mask() (in module horton.espfit.cext)

N

na name (horton.io.lockedh5.LockedH5File attribute) (horton.meanfield.cext.RLibXCWrapper attribute) (horton.meanfield.cext.ULibXCWrapper attribute) (horton.part.base.Part attribute) (horton.part.base.WPart attribute) (horton.part.becke.BeckeWPart attribute) (horton.part.hirshfeld.HirshfeldWPart attribute) (horton.part.hirshfeld_i.HirshfeldIWPart attribute) (horton.part.iterstock.IterativeStockholderWPart attribute) (horton.part.mbis.MBISWPart attribute) (horton.part.stockholder.StockholderWPart attribute) (horton.symmetry.Symmetry attribute) natom (horton.io.iodata.IOData attribute) (horton.part.base.Part attribute) (horton.part.base.WPart attribute) (horton.part.becke.BeckeWPart attribute) (horton.part.hirshfeld.HirshfeldWPart attribute) (horton.part.hirshfeld_i.HirshfeldIWPart attribute) (horton.part.iterstock.IterativeStockholderWPart attribute) (horton.part.mbis.MBISWPart attribute) (horton.part.stockholder.StockholderWPart attribute) (horton.symmetry.Symmetry attribute) nbasis (horton.gbasis.cext.GOBasis attribute) (horton.matrix.cholesky.CholeskyFourIndex attribute) (horton.matrix.dense.DenseExpansion attribute) (horton.matrix.dense.DenseFourIndex attribute) (horton.matrix.dense.DenseOneIndex attribute) (horton.matrix.dense.DenseThreeIndex attribute) (horton.matrix.dense.DenseTwoIndex attribute) nbasis1 (horton.matrix.dense.DenseFourIndex attribute) (horton.matrix.dense.DenseThreeIndex attribute) (horton.matrix.dense.DenseTwoIndex attribute) nbasis2 (horton.matrix.dense.DenseFourIndex attribute) (horton.matrix.dense.DenseThreeIndex attribute) nbasis3 (horton.matrix.dense.DenseFourIndex attribute) ncenter (horton.gbasis.cext.GOBasis attribute) ndim (horton.matrix.base.FourIndex attribute) (horton.matrix.base.OneIndex attribute) (horton.matrix.base.ThreeIndex attribute) (horton.matrix.base.TwoIndex attribute) (horton.matrix.cholesky.CholeskyFourIndex attribute) (horton.matrix.dense.DenseFourIndex attribute) (horton.matrix.dense.DenseOneIndex attribute) (horton.matrix.dense.DenseThreeIndex attribute) (horton.matrix.dense.DenseTwoIndex attribute) ndm (horton.meanfield.hamiltonian.REffHam attribute) (horton.meanfield.hamiltonian.UEffHam attribute) new() (horton.matrix.base.Expansion method) (horton.matrix.base.FourIndex method) (horton.matrix.base.LinalgObject method) (horton.matrix.base.OneIndex method) (horton.matrix.base.ThreeIndex method) (horton.matrix.base.TwoIndex method) (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseExpansion method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseOneIndex method) (horton.matrix.dense.DenseThreeIndex method) (horton.matrix.dense.DenseTwoIndex method)

nfn (horton.matrix.dense.DenseExpansion attribute) nl (horton.quadprog.QPSolver attribute) nlls (horton.grid.atgrid.AtomicGrid attribute) norm() (horton.matrix.dense.DenseOneIndex method) normalize() (horton.gbasis.gobasis.GOBasisContraction method) (horton.part.proatomdb.ProAtomDB method) NoSCFConvergence npoint (horton.grid.cext.ExpRTransform attribute) (horton.grid.cext.HyperbolicRTransform attribute) (horton.grid.cext.IdentityRTransform attribute) (horton.grid.cext.LinearRTransform attribute) (horton.grid.cext.PowerRTransform attribute) (horton.grid.cext.RTransform attribute) npoint_min (horton.grid.int1d.CubicIntegrator1D attribute) (horton.grid.int1d.Integrator1D attribute) (horton.grid.int1d.SimpsonIntegrator1D attribute) (horton.grid.int1d.StubIntegrator1D attribute) (horton.grid.int1d.TrapezoidIntegrator1D attribute) nprim_total (horton.gbasis.cext.GOBasis attribute) nprims (horton.gbasis.cext.GOBasis attribute) nscales (horton.gbasis.cext.GOBasis attribute) nshell (horton.gbasis.cext.GOBasis attribute) nsphere (horton.grid.atgrid.AtomicGrid attribute) nuclear_attraction nuclear_attraction_helper (C++ function) nuclear_attraction_helper() (in module horton.gbasis.cext) number (horton.grid.atgrid.AtomicGrid attribute) (horton.meanfield.cext.RLibXCWrapper attribute) (horton.meanfield.cext.ULibXCWrapper attribute) (horton.part.proatomdb.ProAtomRecord attribute) numbers (horton.grid.molgrid.BeckeMolGrid attribute) (horton.io.iodata.IOData attribute) (horton.part.base.Part attribute) (horton.part.base.WPart attribute) (horton.part.becke.BeckeWPart attribute) (horton.part.hirshfeld.HirshfeldWPart attribute) (horton.part.hirshfeld_i.HirshfeldIWPart attribute) (horton.part.iterstock.IterativeStockholderWPart attribute) (horton.part.mbis.MBISWPart attribute) (horton.part.stockholder.StockholderWPart attribute) (horton.symmetry.Symmetry attribute) nvec (horton.cext.Cell attribute) (horton.matrix.cholesky.CholeskyFourIndex attribute) nwork (horton.gbasis.cext.GB1DMGridDensityFn attribute) (horton.gbasis.cext.GB1DMGridGGAFn attribute) (horton.gbasis.cext.GB1DMGridGradientFn attribute) (horton.gbasis.cext.GB1DMGridHessianFn attribute) (horton.gbasis.cext.GB1DMGridKineticFn attribute) (horton.gbasis.cext.GB1DMGridMGGAFn attribute) (horton.gbasis.cext.GB2KineticIntegral attribute) (horton.gbasis.cext.GB2NuclearAttractionIntegral attribute) (horton.gbasis.cext.GB2OverlapIntegral attribute) (horton.gbasis.cext.GB4ElectronRepulsionIntegralLibInt attribute) (horton.gbasis.cext.GB4ErfIntegralLibInt attribute) (horton.gbasis.cext.GB4GaussIntegralLibInt attribute) (horton.gbasis.cext.GB4Integral attribute) (horton.gbasis.cext.GB4RAlphaIntegralLibInt attribute) nx (horton.quadprog.QPSolver attribute)

O

obasis Observable (class in horton.meanfield.observable) occ_model occupations (horton.matrix.dense.DenseExpansion attribute) ODASCFSolver (class in horton.meanfield.scf_oda) olp OneIndex (class in horton.matrix.base)

options (horton.part.becke.BeckeWPart attribute) (horton.part.hirshfeld.HirshfeldWPart attribute) (horton.part.hirshfeld_i.HirshfeldIWPart attribute) (horton.part.iterstock.IterativeStockholderWPart attribute) (horton.part.mbis.MBISWPart attribute) origin (horton.grid.cext.UniformGrid attribute) (horton.grid.visual.RectangleGrid attribute) overlap

P

p1 (horton.grid.visual.LineGrid attribute) p2 (horton.grid.visual.LineGrid attribute) pair_electrostatics (C++ function) pair_ewald() (in module horton.espfit.cext) pair_ewald3d (C++ function) parameters (horton.cext.Cell attribute) parent (horton.io.lockedh5.LockedH5File attribute) parse_args_integrate() (in module horton.grid.utils) parse_ewald_args() (in module horton.scripts.common) parse_four_index_transform_exps() (in module horton.matrix.base) parse_h5() (in module horton.scripts.common) parse_pbc() (in module horton.scripts.common) parse_wdens() (in module horton.scripts.espfit) parse_wfar() (in module horton.scripts.espfit) parse_wnear() (in module horton.scripts.espfit) Part (class in horton.part.base) partition_mulliken() (in module horton.part.mulliken) pattern (horton.scripts.atomdb.Template attribute) pbc (horton.grid.cext.UniformGrid attribute) (horton.modelhamiltonians.physmodham.Hubbard attribute) (horton.modelhamiltonians.physmodham.PhysModHam attribute) Periodic (class in horton.periodic) permute_basis() (horton.matrix.base.Expansion method) (horton.matrix.base.FourIndex method) (horton.matrix.base.LinalgObject method) (horton.matrix.base.OneIndex method) (horton.matrix.base.ThreeIndex method) (horton.matrix.base.TwoIndex method) (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseExpansion method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseOneIndex method) (horton.matrix.dense.DenseThreeIndex method) (horton.matrix.dense.DenseTwoIndex method) permute_orbitals() (horton.matrix.dense.DenseExpansion method) PhysModHam (class in horton.modelhamiltonians.physmodham) PlainSCFSolver (class in horton.meanfield.scf) plot_atoms() (in module horton.scripts.atomdb) points (horton.grid.atgrid.AtomicGrid attribute) (horton.grid.base.IntGrid attribute) (horton.grid.molgrid.BeckeMolGrid attribute) (horton.grid.visual.LineGrid attribute) (horton.grid.visual.RectangleGrid attribute) polar (horton.io.iodata.IOData attribute) pop() (horton.io.gaussian.FCHKFile method) (horton.io.lockedh5.LockedH5File method) popitem() (horton.io.gaussian.FCHKFile method) (horton.io.lockedh5.LockedH5File method) population (horton.part.proatomdb.ProAtomRecord attribute) PotentialExtrapolation (C++ class) (class in horton.grid.cext) PotentialExtrapolation::amp_left (C++ member) PotentialExtrapolation::amp_right (C++ member) PotentialExtrapolation::deriv_left (C++ function) PotentialExtrapolation::deriv_right (C++ function) PotentialExtrapolation::eval_left (C++ function) PotentialExtrapolation::eval_right (C++ function) PotentialExtrapolation::get_amp_left (C++ function) PotentialExtrapolation::get_amp_right (C++ function) PotentialExtrapolation::get_l (C++ function) PotentialExtrapolation::has_tail (C++ function) PotentialExtrapolation::l (C++ member) PotentialExtrapolation::PotentialExtrapolation (C++ function) PotentialExtrapolation::prepare (C++ function) power (horton.grid.cext.PowerExtrapolation attribute) (horton.grid.cext.PowerRTransform attribute)

PowerExtrapolation (C++ class) (class in horton.grid.cext) PowerExtrapolation::amp (C++ member) PowerExtrapolation::deriv_left (C++ function) PowerExtrapolation::deriv_right (C++ function) PowerExtrapolation::eval_left (C++ function) PowerExtrapolation::eval_right (C++ function) PowerExtrapolation::get_power (C++ function) PowerExtrapolation::has_tail (C++ function) PowerExtrapolation::power (C++ member) PowerExtrapolation::PowerExtrapolation (C++ function) PowerExtrapolation::prepare (C++ function) PowerRTransform (C++ class) (class in horton.grid.cext) PowerRTransform::deriv (C++ function) PowerRTransform::deriv2 (C++ function) PowerRTransform::deriv3 (C++ function) PowerRTransform::get_power (C++ function) PowerRTransform::get_rmax (C++ function) PowerRTransform::get_rmin (C++ function) PowerRTransform::inv (C++ function) PowerRTransform::power (C++ member) PowerRTransform::PowerRTransform (C++ function) PowerRTransform::radius (C++ function) PowerRTransform::rmax (C++ member) PowerRTransform::rmin (C++ member) prefix (horton.meanfield.libxc.LibXCEnergy attribute) (horton.meanfield.libxc.RLibXCGGA attribute) (horton.meanfield.libxc.RLibXCHybridGGA attribute) (horton.meanfield.libxc.RLibXCHybridMGGA attribute) (horton.meanfield.libxc.RLibXCLDA attribute) (horton.meanfield.libxc.RLibXCMGGA attribute) (horton.meanfield.libxc.ULibXCGGA attribute) (horton.meanfield.libxc.ULibXCHybridGGA attribute) (horton.meanfield.libxc.ULibXCHybridMGGA attribute) (horton.meanfield.libxc.ULibXCLDA attribute) (horton.meanfield.libxc.ULibXCMGGA attribute) prepare_contour() (horton.grid.visual.RectangleGrid method) private_fields (horton.gbasis.cext.IterGB1 attribute) (horton.gbasis.cext.IterGB2 attribute) (horton.gbasis.cext.IterGB4 attribute) ProAtomDB (class in horton.part.proatomdb) proatomdb (horton.part.hirshfeld.HirshfeldWPart attribute) (horton.part.hirshfeld_i.HirshfeldIWPart attribute) ProAtomRecord (class in horton.part.proatomdb) project_orbitals_mgs() (in module horton.meanfield.project) project_orbitals_ortho() (in module horton.meanfield.project) ProjectionError pseudo_number (horton.part.proatomdb.ProAtomRecord attribute) pseudo_numbers (horton.grid.molgrid.BeckeMolGrid attribute) (horton.io.iodata.IOData attribute) (horton.part.base.Part attribute) (horton.part.base.WPart attribute) (horton.part.becke.BeckeWPart attribute) (horton.part.hirshfeld.HirshfeldWPart attribute) (horton.part.hirshfeld_i.HirshfeldIWPart attribute) (horton.part.iterstock.IterativeStockholderWPart attribute) (horton.part.mbis.MBISWPart attribute) (horton.part.stockholder.StockholderWPart attribute) pseudo_population (horton.part.proatomdb.ProAtomRecord attribute) public_fields (horton.gbasis.cext.IterGB1 attribute) (horton.gbasis.cext.IterGB2 attribute) (horton.gbasis.cext.IterGB4 attribute)

Q

QPSolver (class in horton.quadprog)

R

RadialGrid (class in horton.grid.radial) radii (horton.grid.radial.RadialGrid attribute) radius() (horton.grid.cext.ExpRTransform method) (horton.grid.cext.HyperbolicRTransform method) (horton.grid.cext.IdentityRTransform method) (horton.grid.cext.LinearRTransform method) (horton.grid.cext.PowerRTransform method) (horton.grid.cext.RTransform method) random_rotate (horton.grid.atgrid.AtomicGrid attribute) (horton.grid.molgrid.BeckeMolGrid attribute) randomize() (horton.matrix.base.Expansion method) (horton.matrix.base.FourIndex method) (horton.matrix.base.LinalgObject method) (horton.matrix.base.OneIndex method) (horton.matrix.base.ThreeIndex method) (horton.matrix.base.TwoIndex method) (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseExpansion method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseOneIndex method) (horton.matrix.dense.DenseThreeIndex method) (horton.matrix.dense.DenseTwoIndex method) Range3Iterator (C++ class) Range3Iterator::get_npoint (C++ function) Range3Iterator::loop_shape (C++ member) Range3Iterator::npoint (C++ member) Range3Iterator::Range3Iterator (C++ function) Range3Iterator::ranges_begin (C++ member) Range3Iterator::ranges_end (C++ member) Range3Iterator::set_point (C++ function) Range3Iterator::shape (C++ member) RBeckeHartree (class in horton.meanfield.builtin) RDiracExchange (class in horton.meanfield.builtin) RDirectTerm (class in horton.meanfield.observable) RectangleGrid (class in horton.grid.visual) reduce_data() (in module horton.scripts.common) reduce_ugrid() (in module horton.scripts.common) ref (horton.io.lockedh5.LockedH5File attribute) REffHam (class in horton.meanfield.hamiltonian) refs (horton.meanfield.cext.RLibXCWrapper attribute) (horton.meanfield.cext.ULibXCWrapper attribute) regionref (horton.io.lockedh5.LockedH5File attribute) require_dataset() (horton.io.lockedh5.LockedH5File method) require_group() (horton.io.lockedh5.LockedH5File method) reset() (horton.gbasis.cext.GB1DMGridDensityFn method) (horton.gbasis.cext.GB1DMGridGGAFn method) (horton.gbasis.cext.GB1DMGridGradientFn method) (horton.gbasis.cext.GB1DMGridHessianFn method) (horton.gbasis.cext.GB1DMGridKineticFn method) (horton.gbasis.cext.GB1DMGridMGGAFn method) (horton.gbasis.cext.GB2KineticIntegral method) (horton.gbasis.cext.GB2NuclearAttractionIntegral method) (horton.gbasis.cext.GB2OverlapIntegral method) (horton.gbasis.cext.GB4ElectronRepulsionIntegralLibInt method) (horton.gbasis.cext.GB4ErfIntegralLibInt method) (horton.gbasis.cext.GB4GaussIntegralLibInt method) (horton.gbasis.cext.GB4Integral method) (horton.gbasis.cext.GB4RAlphaIntegralLibInt method) (horton.meanfield.hamiltonian.REffHam method) (horton.meanfield.hamiltonian.UEffHam method)

reset_array2() (horton.matrix.cholesky.CholeskyFourIndex method) reset_delta() (horton.meanfield.hamiltonian.REffHam method) (horton.meanfield.hamiltonian.UEffHam method) reshape() (horton.matrix.dense.DenseFourIndex method) RExchangeTerm (class in horton.meanfield.observable) rgrid (horton.grid.atgrid.AtomicGrid attribute) (horton.part.proatomdb.ProAtomRecord attribute) RGridGroup (class in horton.meanfield.gridgroup) rho (horton.part.proatomdb.ProAtomRecord attribute) rlengths (horton.cext.Cell attribute) RLibXCGGA (class in horton.meanfield.libxc) RLibXCHybridGGA (class in horton.meanfield.libxc) RLibXCHybridMGGA (class in horton.meanfield.libxc) RLibXCLDA (class in horton.meanfield.libxc) RLibXCMGGA (class in horton.meanfield.libxc) RLibXCWrapper (class in horton.meanfield.cext) rmax (horton.grid.cext.ExpRTransform attribute) (horton.grid.cext.LinearRTransform attribute) (horton.grid.cext.PowerRTransform attribute) rmin (horton.grid.cext.ExpRTransform attribute) (horton.grid.cext.LinearRTransform attribute) (horton.grid.cext.PowerRTransform attribute) rotate_2orbitals() (horton.matrix.dense.DenseExpansion method) rotate_cartesian_moments_all() (in module horton.moments) rotate_cartesian_multipole() (in module horton.moments) rotate_coeffs() (in module horton.meanfield.rotate) rotate_orbitals() (in module horton.orbital_utils) rotate_random() (horton.matrix.dense.DenseExpansion method) rspacings (horton.cext.Cell attribute) RTransform (C++ class) (class in horton.grid.cext) rtransform (horton.grid.cext.CubicSpline attribute) (horton.grid.radial.RadialGrid attribute) RTransform::deriv (C++ function) RTransform::deriv2 (C++ function) RTransform::deriv2_array (C++ function) RTransform::deriv3 (C++ function) RTransform::deriv3_array (C++ function) RTransform::deriv_array (C++ function) RTransform::get_npoint (C++ function) RTransform::inv (C++ function) RTransform::inv_array (C++ function) RTransform::npoint (C++ member) RTransform::radius (C++ function) RTransform::radius_array (C++ function) RTransform::RTransform (C++ function) RTransform::~RTransform (C++ function) RTwoIndexTerm (class in horton.meanfield.observable) rvecs (horton.cext.Cell attribute)

S

safe (horton.part.proatomdb.ProAtomRecord attribute) safe_substitute() (horton.scripts.atomdb.Template method) scf_solver select_2index() (in module horton.gbasis.cext) set_default_nbasis() (horton.matrix.base.LinalgFactory method) (horton.matrix.cholesky.CholeskyLinalgFactory method) (horton.matrix.dense.DenseLinalgFactory method) set_element() (horton.matrix.base.FourIndex method) (horton.matrix.base.OneIndex method) (horton.matrix.base.ThreeIndex method) (horton.matrix.base.TwoIndex method) (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseOneIndex method) (horton.matrix.dense.DenseThreeIndex method) (horton.matrix.dense.DenseTwoIndex method) setdefault() (horton.io.gaussian.FCHKFile method) (horton.io.lockedh5.LockedH5File method) setup_esp_cost_cube (C++ function) setup_esp_cost_cube() (in module horton.espfit.cext) setup_mask() (in module horton.io.wfn) setup_permutation1() (in module horton.io.wfn) setup_permutation2() (in module horton.io.wfn) setup_weights() (in module horton.espfit.cost) shape (horton.grid.atgrid.AtomicGrid attribute) (horton.grid.base.IntGrid attribute) (horton.grid.cext.UniformGrid attribute) (horton.grid.molgrid.BeckeMolGrid attribute) (horton.grid.radial.RadialGrid attribute) (horton.grid.visual.LineGrid attribute) (horton.grid.visual.RectangleGrid attribute) (horton.matrix.base.FourIndex attribute) (horton.matrix.base.OneIndex attribute) (horton.matrix.base.ThreeIndex attribute) (horton.matrix.base.TwoIndex attribute) (horton.matrix.cholesky.CholeskyFourIndex attribute) (horton.matrix.dense.DenseFourIndex attribute) (horton.matrix.dense.DenseOneIndex attribute) (horton.matrix.dense.DenseThreeIndex attribute) (horton.matrix.dense.DenseTwoIndex attribute) shell_lookup (horton.gbasis.cext.GOBasis attribute) shell_map (horton.gbasis.cext.GOBasis attribute) shell_type0 (horton.gbasis.cext.GB1DMGridDensityFn attribute) (horton.gbasis.cext.GB1DMGridGGAFn attribute) (horton.gbasis.cext.GB1DMGridGradientFn attribute) (horton.gbasis.cext.GB1DMGridHessianFn attribute) (horton.gbasis.cext.GB1DMGridKineticFn attribute) (horton.gbasis.cext.GB1DMGridMGGAFn attribute) shell_type_to_str() (in module horton.gbasis.iobas) shell_types (horton.gbasis.cext.GOBasis attribute) SimpsonIntegrator1D (class in horton.grid.int1d) size (horton.grid.atgrid.AtomicGrid attribute) (horton.grid.base.IntGrid attribute) (horton.grid.cext.UniformGrid attribute) (horton.grid.molgrid.BeckeMolGrid attribute) (horton.grid.radial.RadialGrid attribute) (horton.grid.visual.LineGrid attribute) (horton.grid.visual.RectangleGrid attribute) (horton.part.proatomdb.ProAtomDB attribute)

slice_to_four() (horton.matrix.dense.DenseFourIndex method) slice_to_three() (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseFourIndex method) slice_to_three_abbc_abc (C++ function) slice_to_three_abbc_abc() (in module horton.matrix.cext) slice_to_three_abcc_abc (C++ function) slice_to_three_abcc_abc() (in module horton.matrix.cext) slice_to_three_abcc_bac (C++ function) slice_to_three_abcc_bac() (in module horton.matrix.cext) slice_to_two() (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseFourIndex method) smart_wrap (C++ function) smart_wrap() (in module horton.cext) solve() (horton.espfit.cost.ESPCost method) (horton.quadprog.QPSolver method) solve_cubic_spline_system (C++ function) solve_ode2() (in module horton.grid.ode2) solve_poisson_becke() (in module horton.grid.poisson) solve_radius() (horton.quadprog.QPSolver method) sort_indices() (horton.matrix.dense.DenseOneIndex method) spindens split_core_active() (in module horton.orbital_utils) sqrt() (horton.matrix.dense.DenseTwoIndex method) StockholderWPart (class in horton.part.stockholder) store() (horton.gbasis.cext.IterGB1 method) (horton.gbasis.cext.IterGB2 method) (horton.gbasis.cext.IterGB4 method) store_args() (in module horton.scripts.common) str_to_shell_types() (in module horton.gbasis.iobas) StubIntegrator1D (class in horton.grid.int1d) subgrids (horton.grid.atgrid.AtomicGrid attribute) (horton.grid.base.IntGrid attribute) (horton.grid.molgrid.BeckeMolGrid attribute) (horton.grid.visual.LineGrid attribute) (horton.grid.visual.RectangleGrid attribute) substitute() (horton.scripts.atomdb.Template method) sum() (horton.matrix.base.TwoIndex method) (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseTwoIndex method) swap_orbitals() (horton.matrix.dense.DenseExpansion method) symmetrize() (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseTwoIndex method) Symmetry (class in horton.symmetry) symmetry_analysis() (in module horton.part.symmetry) SymmetryError

T

Template (class in horton.scripts.atomdb) tensordot() (horton.matrix.cholesky.CholeskyLinalgFactory method) (horton.matrix.dense.DenseLinalgFactory static method) ThreeIndex (class in horton.matrix.base) to_arrays() (horton.gbasis.gobasis.GOBasisContraction method) to_atomic_grid() (horton.part.base.Part method) (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) to_cart() (horton.cext.Cell method) to_dm() (horton.matrix.dense.DenseExpansion method) to_file() (horton.io.iodata.IOData method) (horton.part.proatomdb.ProAtomDB method) to_frac() (horton.cext.Cell method) to_hdf5() (horton.cext.Cell method) (horton.espfit.cost.ESPCost method) (horton.gbasis.cext.GOBasis method) (horton.grid.atgrid.AtomicGridSpec method) (horton.grid.cext.CubicSpline method) (horton.grid.cext.UniformGrid method) (horton.grid.molgrid.BeckeMolGrid method) (horton.matrix.base.Expansion method) (horton.matrix.base.FourIndex method) (horton.matrix.base.LinalgFactory method) (horton.matrix.base.LinalgObject method) (horton.matrix.base.OneIndex method) (horton.matrix.base.ThreeIndex method) (horton.matrix.base.TwoIndex method) (horton.matrix.cholesky.CholeskyFourIndex method) (horton.matrix.cholesky.CholeskyLinalgFactory method) (horton.matrix.dense.DenseExpansion method) (horton.matrix.dense.DenseFourIndex method) (horton.matrix.dense.DenseLinalgFactory method) (horton.matrix.dense.DenseOneIndex method) (horton.matrix.dense.DenseThreeIndex method) (horton.matrix.dense.DenseTwoIndex method) (horton.symmetry.Symmetry method)

to_string() (horton.grid.cext.CuspExtrapolation method) (horton.grid.cext.ExpRTransform method) (horton.grid.cext.Extrapolation method) (horton.grid.cext.HyperbolicRTransform method) (horton.grid.cext.IdentityRTransform method) (horton.grid.cext.LinearRTransform method) (horton.grid.cext.PotentialExtrapolation method) (horton.grid.cext.PowerExtrapolation method) (horton.grid.cext.PowerRTransform method) (horton.grid.cext.RTransform method) (horton.grid.cext.ZeroExtrapolation method) trace() (horton.matrix.base.TwoIndex method) (horton.matrix.dense.DenseOneIndex method) (horton.matrix.dense.DenseTwoIndex method) transform_integrals() (in module horton.orbital_utils) TrapezoidIntegrator1D (class in horton.grid.int1d) tridiagsym_solve (C++ function) tridiagsym_solve() (in module horton.grid.cext) TwoIndex (class in horton.matrix.base) typecheck_geo() (in module horton.utils)

U

UBeckeHartree (class in horton.meanfield.builtin) UDiracExchange (class in horton.meanfield.builtin) UDirectTerm (class in horton.meanfield.observable) UEffHam (class in horton.meanfield.hamiltonian) UExchangeTerm (class in horton.meanfield.observable) UGridGroup (class in horton.meanfield.gridgroup) ULibXCGGA (class in horton.meanfield.libxc) ULibXCHybridGGA (class in horton.meanfield.libxc) ULibXCHybridMGGA (class in horton.meanfield.libxc) ULibXCLDA (class in horton.meanfield.libxc) ULibXCMGGA (class in horton.meanfield.libxc) ULibXCWrapper (class in horton.meanfield.cext) UniformGrid (C++ class) (class in horton.grid.cext) UniformGrid::delta_grid_point (C++ function) UniformGrid::dist_grid_point (C++ function) UniformGrid::get_cell (C++ function) UniformGrid::get_grid_cell (C++ function) UniformGrid::get_pointer (C++ function) UniformGrid::grid_rvecs (C++ member) UniformGrid::origin (C++ member) UniformGrid::pbc (C++ member) UniformGrid::set_ranges_rcut (C++ function) UniformGrid::shape (C++ member)

UniformGrid::UniformGrid (C++ function) update() (horton.io.gaussian.FCHKFile method) (horton.io.lockedh5.LockedH5File method) update_at_weights() (horton.part.base.Part method) (horton.part.base.WPart method) (horton.part.becke.BeckeWPart method) (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) update_prim() (horton.gbasis.cext.IterGB1 method) (horton.gbasis.cext.IterGB2 method) (horton.gbasis.cext.IterGB4 method) update_pro() (horton.part.hirshfeld.HirshfeldWPart method) (horton.part.hirshfeld_i.HirshfeldIWPart method) (horton.part.iterstock.IterativeStockholderWPart method) (horton.part.mbis.MBISWPart method) (horton.part.stockholder.StockholderWPart method) update_safe() (horton.part.proatomdb.ProAtomRecord method) update_shell() (horton.gbasis.cext.IterGB1 method) (horton.gbasis.cext.IterGB2 method) (horton.gbasis.cext.IterGB4 method) userblock_size (horton.io.lockedh5.LockedH5File attribute) UTwoIndexTerm (class in horton.meanfield.observable)

V

value() (horton.espfit.cost.ESPCost method) value_charges() (horton.espfit.cost.ESPCost method) values() (horton.io.gaussian.FCHKFile method) (horton.io.lockedh5.LockedH5File method) viewitems() (horton.io.gaussian.FCHKFile method)

viewkeys() (horton.io.gaussian.FCHKFile method) viewvalues() (horton.io.gaussian.FCHKFile method) visit() (horton.io.lockedh5.LockedH5File method) visititems() (horton.io.lockedh5.LockedH5File method) volume (horton.cext.Cell attribute)

W

weights (horton.grid.atgrid.AtomicGrid attribute) (horton.grid.base.IntGrid attribute) (horton.grid.molgrid.BeckeMolGrid attribute) (horton.grid.radial.RadialGrid attribute) (horton.grid.visual.LineGrid attribute) (horton.grid.visual.RectangleGrid attribute)

worst() (horton.espfit.cost.ESPCost method) wpart WPart (class in horton.part.base) wpart_slow_analysis() (in module horton.scripts.wpart) write_part_output() (in module horton.scripts.common) write_script_output() (in module horton.scripts.common)

X

x (horton.grid.visual.LineGrid attribute)

Y

y (horton.grid.cext.CubicSpline attribute)

Z

ZeroExtrapolation (C++ class) (class in horton.grid.cext) ZeroExtrapolation::deriv_left (C++ function) ZeroExtrapolation::deriv_right (C++ function) ZeroExtrapolation::eval_left (C++ function) ZeroExtrapolation::eval_right (C++ function) ZeroExtrapolation::has_tail (C++ function)

ZeroExtrapolation::prepare (C++ function) zeros() (horton.grid.atgrid.AtomicGrid method) (horton.grid.base.IntGrid method) (horton.grid.cext.UniformGrid method) (horton.grid.molgrid.BeckeMolGrid method) (horton.grid.radial.RadialGrid method) (horton.grid.visual.LineGrid method) (horton.grid.visual.RectangleGrid method)