Index

_

__init__() (AngularGrid method) (AtomGrid method) (BaseTransform method) (BeckeRTransform method) (BeckeWeights method) (ClenshawCurtis method) (ExpRTransform method) (FejerFirst method) (FejerSecond method) (GaussChebyshev method) (GaussChebyshevLobatto method) (GaussChebyshevType2 method) (GaussLaguerre method) (GaussLegendre method) (Grid method) (HandyModRTransform method) (HandyRTransform method) (HirshfeldWeights method) (HyperbolicRTransform method) (IdentityRTransform method) (InverseRTransform method) (KnowlesRTransform method) (LinearFiniteRTransform method) (LinearInfiniteRTransform method) (LocalGrid method) (MidPoint method) (MolGrid method) (MultiExpRTransform method) (OneDGrid method) (PeriodicGrid method) (PeriodicGridWarning method) (PowerRTransform method) (RectangleRuleSineEndPoints method) (Simpson method) (TanhSinh method) (Tensor1DGrids method) (Trapezoidal method) (TrefethenCC method) (TrefethenGC2 method) (TrefethenGeneral method) (TrefethenStripCC method) (TrefethenStripGC2 method) (TrefethenStripGeneral method) (UniformGrid method) (UniformInteger method)

A

a (HyperbolicRTransform property) aim_weights (MolGrid property) AngularGrid (class in grid.angular) args (PeriodicGridWarning attribute)

atcoords (MolGrid property) atgrids (MolGrid property) AtomGrid (class in grid.atomgrid) atweights (MolGrid property) axes (UniformGrid property)

B

b (ExpRTransform property) (HyperbolicRTransform property) (LinearInfiniteRTransform property) (PowerRTransform property)

BaseTransform (class in grid.rtransform) basis (AtomGrid property) BeckeRTransform (class in grid.rtransform) BeckeWeights (class in grid.becke)

C

center (AtomGrid property) (LocalGrid property) ClenshawCurtis (class in grid.onedgrid) closest_point() (UniformGrid method) codomain (BaseTransform property) (BeckeRTransform property) (ExpRTransform property) (HandyModRTransform property) (HandyRTransform property) (HyperbolicRTransform property) (IdentityRTransform property) (InverseRTransform property) (KnowlesRTransform property) (LinearFiniteRTransform property) (LinearInfiniteRTransform property) (MultiExpRTransform property) (PowerRTransform property)

compute_atom_weight() (BeckeWeights method) compute_weights() (BeckeWeights method) convert_angular_sizes_to_degrees() (AngularGrid static method) convert_cart_to_sph() (in module grid.utils) convert_cartesian_to_spherical() (AtomGrid method) convert_derivative_from_spherical_to_cartesian() (in module grid.utils) coordinates_to_index() (Tensor1DGrids method) (UniformGrid method)

D

degree (AngularGrid property) degrees (AtomGrid property) deriv() (BaseTransform method) (BeckeRTransform method) (ExpRTransform method) (HandyModRTransform method) (HandyRTransform method) (HyperbolicRTransform method) (IdentityRTransform method) (InverseRTransform method) (KnowlesRTransform method) (LinearFiniteRTransform method) (LinearInfiniteRTransform method) (MultiExpRTransform method) (PowerRTransform method) deriv2() (BaseTransform method) (BeckeRTransform method) (ExpRTransform method) (HandyModRTransform method) (HandyRTransform method) (HyperbolicRTransform method) (IdentityRTransform method) (InverseRTransform method) (KnowlesRTransform method) (LinearFiniteRTransform method) (LinearInfiniteRTransform method) (MultiExpRTransform method) (PowerRTransform method) deriv3() (BaseTransform method) (BeckeRTransform method) (ExpRTransform method) (HandyModRTransform method) (HandyRTransform method) (HyperbolicRTransform method) (IdentityRTransform method) (InverseRTransform method) (KnowlesRTransform method) (LinearFiniteRTransform method) (LinearInfiniteRTransform method) (MultiExpRTransform method) (PowerRTransform method)

dipole_moment_of_molecule() (in module grid.utils) domain (BaseTransform property) (BeckeRTransform property) (ClenshawCurtis property) (ExpRTransform property) (FejerFirst property) (FejerSecond property) (GaussChebyshev property) (GaussChebyshevLobatto property) (GaussChebyshevType2 property) (GaussLaguerre property) (GaussLegendre property) (HandyModRTransform property) (HandyRTransform property) (HyperbolicRTransform property) (IdentityRTransform property) (InverseRTransform property) (KnowlesRTransform property) (LinearFiniteRTransform property) (LinearInfiniteRTransform property) (MidPoint property) (MultiExpRTransform property) (OneDGrid property) (PowerRTransform property) (RectangleRuleSineEndPoints property) (Simpson property) (TanhSinh property) (Trapezoidal property) (TrefethenCC property) (TrefethenGC2 property) (TrefethenGeneral property) (TrefethenStripCC property) (TrefethenStripGC2 property) (TrefethenStripGeneral property) (UniformInteger property)

E

ExpRTransform (class in grid.rtransform)

F

FejerFirst (class in grid.onedgrid) FejerSecond (class in grid.onedgrid) find_parameter() (BeckeRTransform static method) frac_intvls (PeriodicGrid property) from_molecule() (UniformGrid class method)

from_preset() (AtomGrid class method) (MolGrid class method) from_pruned() (AtomGrid class method) (MolGrid class method) from_size() (MolGrid class method)

G

GaussChebyshev (class in grid.onedgrid) GaussChebyshevLobatto (class in grid.onedgrid) GaussChebyshevType2 (class in grid.onedgrid) GaussLaguerre (class in grid.onedgrid) GaussLegendre (class in grid.onedgrid) generate_derivative_real_spherical_harmonics() (in module grid.utils) generate_orders_horton_order() (in module grid.utils) generate_proatom() (HirshfeldWeights static method) generate_real_spherical_harmonics() (in module grid.utils) generate_real_spherical_harmonics_scipy() (in module grid.utils) generate_weights() (BeckeWeights method) get_atomic_grid() (MolGrid method) get_cov_radii() (in module grid.utils) get_localgrid() (AngularGrid method) (AtomGrid method) (ClenshawCurtis method) (FejerFirst method) (FejerSecond method) (GaussChebyshev method) (GaussChebyshevLobatto method) (GaussChebyshevType2 method) (GaussLaguerre method) (GaussLegendre method) (Grid method) (LocalGrid method) (MidPoint method) (MolGrid method) (OneDGrid method) (PeriodicGrid method) (RectangleRuleSineEndPoints method) (Simpson method) (TanhSinh method) (Tensor1DGrids method) (Trapezoidal method) (TrefethenCC method) (TrefethenGC2 method) (TrefethenGeneral method) (TrefethenStripCC method) (TrefethenStripGC2 method) (TrefethenStripGeneral method) (UniformGrid method) (UniformInteger method)

get_points_along_axes() (Tensor1DGrids method) (UniformGrid method) get_shell_grid() (AtomGrid method) grid module Grid (class in grid.basegrid) grid.angular module grid.atomgrid module grid.basegrid module grid.becke module grid.cubic module grid.hirshfeld module grid.molgrid module grid.ode module grid.onedgrid module grid.periodicgrid module grid.poisson module grid.rtransform module grid.utils module

H

HandyModRTransform (class in grid.rtransform) HandyRTransform (class in grid.rtransform)

HirshfeldWeights (class in grid.hirshfeld) HyperbolicRTransform (class in grid.rtransform)

I

IdentityRTransform (class in grid.rtransform) index_to_coordinates() (Tensor1DGrids method) (UniformGrid method) indices (AtomGrid property) (LocalGrid property) (MolGrid property) integrate() (AngularGrid method) (AtomGrid method) (ClenshawCurtis method) (FejerFirst method) (FejerSecond method) (GaussChebyshev method) (GaussChebyshevLobatto method) (GaussChebyshevType2 method) (GaussLaguerre method) (GaussLegendre method) (Grid method) (LocalGrid method) (MidPoint method) (MolGrid method) (OneDGrid method) (PeriodicGrid method) (RectangleRuleSineEndPoints method) (Simpson method) (TanhSinh method) (Tensor1DGrids method) (Trapezoidal method) (TrefethenCC method) (TrefethenGC2 method) (TrefethenGeneral method) (TrefethenStripCC method) (TrefethenStripGC2 method) (TrefethenStripGeneral method) (UniformGrid method) (UniformInteger method)

integrate_angular_coordinates() (AtomGrid method) interpolate() (AtomGrid method) (MolGrid method) (Tensor1DGrids method) (UniformGrid method) interpolate_laplacian() (in module grid.poisson) inverse() (BaseTransform method) (BeckeRTransform method) (ExpRTransform method) (HandyModRTransform method) (HandyRTransform method) (HyperbolicRTransform method) (IdentityRTransform method) (InverseRTransform method) (KnowlesRTransform method) (LinearFiniteRTransform method) (LinearInfiniteRTransform method) (MultiExpRTransform method) (PowerRTransform method) InverseRTransform (class in grid.rtransform)

K

k (KnowlesRTransform property)

KnowlesRTransform (class in grid.rtransform)

L

l_max (AtomGrid property) LinearFiniteRTransform (class in grid.rtransform)

LinearInfiniteRTransform (class in grid.rtransform) LocalGrid (class in grid.basegrid)

M

m (HandyModRTransform property) (HandyRTransform property) MidPoint (class in grid.onedgrid) module grid grid.angular grid.atomgrid grid.basegrid grid.becke grid.cubic grid.hirshfeld grid.molgrid grid.ode grid.onedgrid grid.periodicgrid grid.poisson grid.rtransform grid.utils MolGrid (class in grid.molgrid) moments() (AngularGrid method) (AtomGrid method) (ClenshawCurtis method) (FejerFirst method) (FejerSecond method) (GaussChebyshev method) (GaussChebyshevLobatto method) (GaussChebyshevType2 method) (GaussLaguerre method) (GaussLegendre method) (Grid method) (LocalGrid method) (MidPoint method) (MolGrid method) (OneDGrid method) (PeriodicGrid method) (RectangleRuleSineEndPoints method) (Simpson method) (TanhSinh method) (Tensor1DGrids method) (Trapezoidal method) (TrefethenCC method) (TrefethenGC2 method) (TrefethenGeneral method) (TrefethenStripCC method) (TrefethenStripGC2 method) (TrefethenStripGeneral method) (UniformGrid method) (UniformInteger method)

MultiExpRTransform (class in grid.rtransform)

N

n_shells (AtomGrid property)

ndim (Tensor1DGrids property) (UniformGrid property)

O

OneDGrid (class in grid.basegrid)

origin (Tensor1DGrids property) (UniformGrid property)

P

PeriodicGrid (class in grid.periodicgrid) PeriodicGridWarning points (AngularGrid property) (AtomGrid property) (ClenshawCurtis property) (FejerFirst property) (FejerSecond property) (GaussChebyshev property) (GaussChebyshevLobatto property) (GaussChebyshevType2 property) (GaussLaguerre property) (GaussLegendre property) (Grid property) (LocalGrid property) (MidPoint property) (MolGrid property) (OneDGrid property) (PeriodicGrid property) (RectangleRuleSineEndPoints property) (Simpson property) (TanhSinh property) (Tensor1DGrids property) (Trapezoidal property) (TrefethenCC property) (TrefethenGC2 property) (TrefethenGeneral property) (TrefethenStripCC property) (TrefethenStripGC2 property) (TrefethenStripGeneral property) (UniformGrid property) (UniformInteger property)

PowerRTransform (class in grid.rtransform)

R

R (BeckeRTransform property) (HandyRTransform property) (KnowlesRTransform property) (MultiExpRTransform property) radial_component_splines() (AtomGrid method) realvecs (PeriodicGrid property) recivecs (PeriodicGrid property) RectangleRuleSineEndPoints (class in grid.onedgrid) rgrid (AtomGrid property) rmax (ExpRTransform property) (HandyModRTransform property) (LinearInfiniteRTransform property) (PowerRTransform property)

rmin (BeckeRTransform property) (ExpRTransform property) (HandyModRTransform property) (HandyRTransform property) (KnowlesRTransform property) (LinearInfiniteRTransform property) (MultiExpRTransform property) (PowerRTransform property) rotate (AtomGrid property)

S

save() (AngularGrid method) (AtomGrid method) (ClenshawCurtis method) (FejerFirst method) (FejerSecond method) (GaussChebyshev method) (GaussChebyshevLobatto method) (GaussChebyshevType2 method) (GaussLaguerre method) (GaussLegendre method) (Grid method) (LocalGrid method) (MidPoint method) (MolGrid method) (OneDGrid method) (PeriodicGrid method) (RectangleRuleSineEndPoints method) (Simpson method) (TanhSinh method) (Tensor1DGrids method) (Trapezoidal method) (TrefethenCC method) (TrefethenGC2 method) (TrefethenGeneral method) (TrefethenStripCC method) (TrefethenStripGC2 method) (TrefethenStripGeneral method) (UniformGrid method) (UniformInteger method) set_maximum_parameter_b() (ExpRTransform method) (LinearInfiniteRTransform method) (PowerRTransform method) shape (Tensor1DGrids property) (UniformGrid property) Simpson (class in grid.onedgrid)

size (AngularGrid property) (AtomGrid property) (ClenshawCurtis property) (FejerFirst property) (FejerSecond property) (GaussChebyshev property) (GaussChebyshevLobatto property) (GaussChebyshevType2 property) (GaussLaguerre property) (GaussLegendre property) (Grid property) (LocalGrid property) (MidPoint property) (MolGrid property) (OneDGrid property) (PeriodicGrid property) (RectangleRuleSineEndPoints property) (Simpson property) (TanhSinh property) (Tensor1DGrids property) (Trapezoidal property) (TrefethenCC property) (TrefethenGC2 property) (TrefethenGeneral property) (TrefethenStripCC property) (TrefethenStripGC2 property) (TrefethenStripGeneral property) (UniformGrid property) (UniformInteger property) solid_harmonics() (in module grid.utils) solve_ode_bvp() (in module grid.ode) solve_ode_ivp() (in module grid.ode) solve_poisson_bvp() (in module grid.poisson) solve_poisson_ivp() (in module grid.poisson) spacings (PeriodicGrid property) spherical_average() (AtomGrid method)

T

TanhSinh (class in grid.onedgrid) Tensor1DGrids (class in grid.cubic) transform() (BaseTransform method) (BeckeRTransform method) (ExpRTransform method) (HandyModRTransform method) (HandyRTransform method) (HyperbolicRTransform method) (IdentityRTransform method) (InverseRTransform method) (KnowlesRTransform method) (LinearFiniteRTransform method) (LinearInfiniteRTransform method) (MultiExpRTransform method) (PowerRTransform method) transform_1d_grid() (BaseTransform method) (BeckeRTransform method) (ExpRTransform method) (HandyModRTransform method) (HandyRTransform method) (HyperbolicRTransform method) (IdentityRTransform method) (InverseRTransform method) (KnowlesRTransform method) (LinearFiniteRTransform method) (LinearInfiniteRTransform method) (MultiExpRTransform method) (PowerRTransform method)

Trapezoidal (class in grid.onedgrid) TrefethenCC (class in grid.onedgrid) TrefethenGC2 (class in grid.onedgrid) TrefethenGeneral (class in grid.onedgrid) TrefethenStripCC (class in grid.onedgrid) TrefethenStripGC2 (class in grid.onedgrid) TrefethenStripGeneral (class in grid.onedgrid)

U

UniformGrid (class in grid.cubic) UniformInteger (class in grid.onedgrid)

use_spherical (AngularGrid property) (AtomGrid property)

W

weights (AngularGrid property) (AtomGrid property) (ClenshawCurtis property) (FejerFirst property) (FejerSecond property) (GaussChebyshev property) (GaussChebyshevLobatto property) (GaussChebyshevType2 property) (GaussLaguerre property) (GaussLegendre property) (Grid property) (LocalGrid property) (MidPoint property) (MolGrid property) (OneDGrid property) (PeriodicGrid property) (RectangleRuleSineEndPoints property) (Simpson property) (TanhSinh property) (Tensor1DGrids property) (Trapezoidal property) (TrefethenCC property) (TrefethenGC2 property) (TrefethenGeneral property) (TrefethenStripCC property) (TrefethenStripGC2 property) (TrefethenStripGeneral property) (UniformGrid property) (UniformInteger property)

with_traceback() (PeriodicGridWarning method)