grid package

Submodules

• grid.angular module
  • AngularGrid
    • AngularGrid.__init__()
    • AngularGrid.convert_angular_sizes_to_degrees()
    • AngularGrid.degree
    • AngularGrid.get_localgrid()
    • AngularGrid.integrate()
    • AngularGrid.method
    • AngularGrid.moments()
    • AngularGrid.points
    • AngularGrid.save()
    • AngularGrid.size
    • AngularGrid.weights
• grid.atomgrid module
  • AtomGrid
    • AtomGrid.__init__()
    • AtomGrid.basis
    • AtomGrid.center
    • AtomGrid.convert_cartesian_to_spherical()
    • AtomGrid.degrees
    • AtomGrid.from_preset()
    • AtomGrid.from_pruned()
    • AtomGrid.get_localgrid()
    • AtomGrid.get_shell_grid()
    • AtomGrid.indices
    • AtomGrid.integrate()
    • AtomGrid.integrate_angular_coordinates()
    • AtomGrid.interpolate()
    • AtomGrid.l_max
    • AtomGrid.method
    • AtomGrid.moments()
    • AtomGrid.n_shells
    • AtomGrid.points
    • AtomGrid.radial_component_splines()
    • AtomGrid.rgrid
    • AtomGrid.rotate
    • AtomGrid.save()
    • AtomGrid.size
    • AtomGrid.spherical_average()
    • AtomGrid.weights
• grid.basegrid module
  • Grid
    • Grid.__init__()
    • Grid.get_localgrid()
    • Grid.integrate()
    • Grid.moments()
    • Grid.points
    • Grid.save()
    • Grid.size
    • Grid.weights
  • LocalGrid
    • LocalGrid.__init__()
    • LocalGrid.center
    • LocalGrid.get_localgrid()
    • LocalGrid.indices
    • LocalGrid.integrate()
    • LocalGrid.moments()
    • LocalGrid.points
    • LocalGrid.save()
    • LocalGrid.size
    • LocalGrid.weights
  • OneDGrid
    • OneDGrid.__init__()
    • OneDGrid.domain
    • OneDGrid.get_localgrid()
    • OneDGrid.integrate()
    • OneDGrid.moments()
    • OneDGrid.points
    • OneDGrid.save()
    • OneDGrid.size
    • OneDGrid.weights
• grid.becke module
  • BeckeWeights
    • BeckeWeights.__init__()
    • BeckeWeights.compute_atom_weight()
    • BeckeWeights.compute_weights()
    • BeckeWeights.generate_weights()
• grid.cubic module
  • Tensor1DGrids
    • Tensor1DGrids.__init__()
    • Tensor1DGrids.coordinates_to_index()
    • Tensor1DGrids.get_localgrid()
    • Tensor1DGrids.get_points_along_axes()
    • Tensor1DGrids.index_to_coordinates()
    • Tensor1DGrids.integrate()
    • Tensor1DGrids.interpolate()
    • Tensor1DGrids.moments()
    • Tensor1DGrids.ndim
    • Tensor1DGrids.origin
    • Tensor1DGrids.points
    • Tensor1DGrids.save()
    • Tensor1DGrids.shape
    • Tensor1DGrids.size
    • Tensor1DGrids.weights
  • UniformGrid
    • UniformGrid.__init__()
    • UniformGrid.axes
    • UniformGrid.closest_point()
    • UniformGrid.coordinates_to_index()
    • UniformGrid.from_cube()
    • UniformGrid.from_molecule()
    • UniformGrid.generate_cube()
    • UniformGrid.get_localgrid()
    • UniformGrid.get_points_along_axes()
    • UniformGrid.index_to_coordinates()
    • UniformGrid.integrate()
    • UniformGrid.interpolate()
    • UniformGrid.moments()
    • UniformGrid.ndim
    • UniformGrid.origin
    • UniformGrid.points
    • UniformGrid.save()
    • UniformGrid.shape
    • UniformGrid.size
    • UniformGrid.weights
• grid.hirshfeld module
  • HirshfeldWeights
    • HirshfeldWeights.__init__()
    • HirshfeldWeights.generate_proatom()
• grid.molgrid module
  • MolGrid
    • MolGrid.__init__()
    • MolGrid.aim_weights
    • MolGrid.atcoords
    • MolGrid.atgrids
    • MolGrid.atweights
    • MolGrid.from_preset()
    • MolGrid.from_pruned()
    • MolGrid.from_size()
    • MolGrid.get_atomic_grid()
    • MolGrid.get_localgrid()
    • MolGrid.indices
    • MolGrid.integrate()
    • MolGrid.interpolate()
    • MolGrid.moments()
    • MolGrid.points
    • MolGrid.save()
    • MolGrid.size
    • MolGrid.weights
• grid.ode module
  • solve_ode_bvp()
  • solve_ode_ivp()
• grid.onedgrid module
  • ClenshawCurtis
    • ClenshawCurtis.__init__()
    • ClenshawCurtis.domain
    • ClenshawCurtis.get_localgrid()
    • ClenshawCurtis.integrate()
    • ClenshawCurtis.moments()
    • ClenshawCurtis.name
    • ClenshawCurtis.points
    • ClenshawCurtis.save()
    • ClenshawCurtis.size
    • ClenshawCurtis.weights
  • ExpExp
    • ExpExp.__init__()
    • ExpExp.domain
    • ExpExp.get_localgrid()
    • ExpExp.integrate()
    • ExpExp.moments()
    • ExpExp.name
    • ExpExp.points
    • ExpExp.save()
    • ExpExp.size
    • ExpExp.weights
  • ExpSinh
    • ExpSinh.__init__()
    • ExpSinh.domain
    • ExpSinh.get_localgrid()
    • ExpSinh.integrate()
    • ExpSinh.moments()
    • ExpSinh.name
    • ExpSinh.points
    • ExpSinh.save()
    • ExpSinh.size
    • ExpSinh.weights
  • FejerFirst
    • FejerFirst.__init__()
    • FejerFirst.domain
    • FejerFirst.get_localgrid()
    • FejerFirst.integrate()
    • FejerFirst.moments()
    • FejerFirst.name
    • FejerFirst.points
    • FejerFirst.save()
    • FejerFirst.size
    • FejerFirst.weights
  • FejerSecond
    • FejerSecond.__init__()
    • FejerSecond.domain
    • FejerSecond.get_localgrid()
    • FejerSecond.integrate()
    • FejerSecond.moments()
    • FejerSecond.name
    • FejerSecond.points
    • FejerSecond.save()
    • FejerSecond.size
    • FejerSecond.weights
  • GaussChebyshev
    • GaussChebyshev.__init__()
    • GaussChebyshev.domain
    • GaussChebyshev.get_localgrid()
    • GaussChebyshev.integrate()
    • GaussChebyshev.moments()
    • GaussChebyshev.name
    • GaussChebyshev.points
    • GaussChebyshev.save()
    • GaussChebyshev.size
    • GaussChebyshev.weights
  • GaussChebyshevLobatto
    • GaussChebyshevLobatto.__init__()
    • GaussChebyshevLobatto.domain
    • GaussChebyshevLobatto.get_localgrid()
    • GaussChebyshevLobatto.integrate()
    • GaussChebyshevLobatto.moments()
    • GaussChebyshevLobatto.name
    • GaussChebyshevLobatto.points
    • GaussChebyshevLobatto.save()
    • GaussChebyshevLobatto.size
    • GaussChebyshevLobatto.weights
  • GaussChebyshevType2
    • GaussChebyshevType2.__init__()
    • GaussChebyshevType2.domain
    • GaussChebyshevType2.get_localgrid()
    • GaussChebyshevType2.integrate()
    • GaussChebyshevType2.moments()
    • GaussChebyshevType2.name
    • GaussChebyshevType2.points
    • GaussChebyshevType2.save()
    • GaussChebyshevType2.size
    • GaussChebyshevType2.weights
  • GaussLaguerre
    • GaussLaguerre.__init__()
    • GaussLaguerre.domain
    • GaussLaguerre.get_localgrid()
    • GaussLaguerre.integrate()
    • GaussLaguerre.moments()
    • GaussLaguerre.name
    • GaussLaguerre.points
    • GaussLaguerre.save()
    • GaussLaguerre.size
    • GaussLaguerre.weights
  • GaussLegendre
    • GaussLegendre.__init__()
    • GaussLegendre.domain
    • GaussLegendre.get_localgrid()
    • GaussLegendre.integrate()
    • GaussLegendre.moments()
    • GaussLegendre.name
    • GaussLegendre.points
    • GaussLegendre.save()
    • GaussLegendre.size
    • GaussLegendre.weights
  • LogExpSinh
    • LogExpSinh.__init__()
    • LogExpSinh.domain
    • LogExpSinh.get_localgrid()
    • LogExpSinh.integrate()
    • LogExpSinh.moments()
    • LogExpSinh.name
    • LogExpSinh.points
    • LogExpSinh.save()
    • LogExpSinh.size
    • LogExpSinh.weights
  • MidPoint
    • MidPoint.__init__()
    • MidPoint.domain
    • MidPoint.get_localgrid()
    • MidPoint.integrate()
    • MidPoint.moments()
    • MidPoint.name
    • MidPoint.points
    • MidPoint.save()
    • MidPoint.size
    • MidPoint.weights
  • RectangleRuleSineEndPoints
    • RectangleRuleSineEndPoints.__init__()
    • RectangleRuleSineEndPoints.domain
    • RectangleRuleSineEndPoints.get_localgrid()
    • RectangleRuleSineEndPoints.integrate()
    • RectangleRuleSineEndPoints.moments()
    • RectangleRuleSineEndPoints.name
    • RectangleRuleSineEndPoints.points
    • RectangleRuleSineEndPoints.save()
    • RectangleRuleSineEndPoints.size
    • RectangleRuleSineEndPoints.weights
  • Simpson
    • Simpson.__init__()
    • Simpson.domain
    • Simpson.get_localgrid()
    • Simpson.integrate()
    • Simpson.moments()
    • Simpson.name
    • Simpson.points
    • Simpson.save()
    • Simpson.size
    • Simpson.weights
  • SingleArcSinhExp
    • SingleArcSinhExp.__init__()
    • SingleArcSinhExp.domain
    • SingleArcSinhExp.get_localgrid()
    • SingleArcSinhExp.integrate()
    • SingleArcSinhExp.moments()
    • SingleArcSinhExp.name
    • SingleArcSinhExp.points
    • SingleArcSinhExp.save()
    • SingleArcSinhExp.size
    • SingleArcSinhExp.weights
  • SingleExp
    • SingleExp.__init__()
    • SingleExp.domain
    • SingleExp.get_localgrid()
    • SingleExp.integrate()
    • SingleExp.moments()
    • SingleExp.name
    • SingleExp.points
    • SingleExp.save()
    • SingleExp.size
    • SingleExp.weights
  • SingleTanh
    • SingleTanh.__init__()
    • SingleTanh.domain
    • SingleTanh.get_localgrid()
    • SingleTanh.integrate()
    • SingleTanh.moments()
    • SingleTanh.name
    • SingleTanh.points
    • SingleTanh.save()
    • SingleTanh.size
    • SingleTanh.weights
  • TanhSinh
    • TanhSinh.__init__()
    • TanhSinh.domain
    • TanhSinh.get_localgrid()
    • TanhSinh.integrate()
    • TanhSinh.moments()
    • TanhSinh.name
    • TanhSinh.points
    • TanhSinh.save()
    • TanhSinh.size
    • TanhSinh.weights
  • Trapezoidal
    • Trapezoidal.__init__()
    • Trapezoidal.domain
    • Trapezoidal.get_localgrid()
    • Trapezoidal.integrate()
    • Trapezoidal.moments()
    • Trapezoidal.name
    • Trapezoidal.points
    • Trapezoidal.save()
    • Trapezoidal.size
    • Trapezoidal.weights
  • TrefethenCC
    • TrefethenCC.__init__()
    • TrefethenCC.domain
    • TrefethenCC.get_localgrid()
    • TrefethenCC.integrate()
    • TrefethenCC.moments()
    • TrefethenCC.name
    • TrefethenCC.points
    • TrefethenCC.save()
    • TrefethenCC.size
    • TrefethenCC.weights
  • TrefethenGC2
    • TrefethenGC2.__init__()
    • TrefethenGC2.domain
    • TrefethenGC2.get_localgrid()
    • TrefethenGC2.integrate()
    • TrefethenGC2.moments()
    • TrefethenGC2.name
    • TrefethenGC2.points
    • TrefethenGC2.save()
    • TrefethenGC2.size
    • TrefethenGC2.weights
  • TrefethenGeneral
    • TrefethenGeneral.__init__()
    • TrefethenGeneral.domain
    • TrefethenGeneral.get_localgrid()
    • TrefethenGeneral.integrate()
    • TrefethenGeneral.moments()
    • TrefethenGeneral.name
    • TrefethenGeneral.points
    • TrefethenGeneral.save()
    • TrefethenGeneral.size
    • TrefethenGeneral.weights
  • TrefethenStripCC
    • TrefethenStripCC.__init__()
    • TrefethenStripCC.domain
    • TrefethenStripCC.get_localgrid()
    • TrefethenStripCC.integrate()
    • TrefethenStripCC.moments()
    • TrefethenStripCC.name
    • TrefethenStripCC.points
    • TrefethenStripCC.save()
    • TrefethenStripCC.size
    • TrefethenStripCC.weights
  • TrefethenStripGC2
    • TrefethenStripGC2.__init__()
    • TrefethenStripGC2.domain
    • TrefethenStripGC2.get_localgrid()
    • TrefethenStripGC2.integrate()
    • TrefethenStripGC2.moments()
    • TrefethenStripGC2.name
    • TrefethenStripGC2.points
    • TrefethenStripGC2.save()
    • TrefethenStripGC2.size
    • TrefethenStripGC2.weights
  • TrefethenStripGeneral
    • TrefethenStripGeneral.__init__()
    • TrefethenStripGeneral.domain
    • TrefethenStripGeneral.get_localgrid()
    • TrefethenStripGeneral.integrate()
    • TrefethenStripGeneral.moments()
    • TrefethenStripGeneral.name
    • TrefethenStripGeneral.points
    • TrefethenStripGeneral.save()
    • TrefethenStripGeneral.size
    • TrefethenStripGeneral.weights
  • UniformInteger
    • UniformInteger.__init__()
    • UniformInteger.domain
    • UniformInteger.get_localgrid()
    • UniformInteger.integrate()
    • UniformInteger.moments()
    • UniformInteger.name
    • UniformInteger.points
    • UniformInteger.save()
    • UniformInteger.size
    • UniformInteger.weights
• grid.periodicgrid module
  • Algorithm
  • PeriodicGrid
    • PeriodicGrid.__init__()
    • PeriodicGrid.frac_intvls
    • PeriodicGrid.get_localgrid()
    • PeriodicGrid.integrate()
    • PeriodicGrid.moments()
    • PeriodicGrid.points
    • PeriodicGrid.realvecs
    • PeriodicGrid.recivecs
    • PeriodicGrid.save()
    • PeriodicGrid.size
    • PeriodicGrid.spacings
    • PeriodicGrid.weights
  • PeriodicGridWarning
    • PeriodicGridWarning.__init__()
    • PeriodicGridWarning.args
    • PeriodicGridWarning.with_traceback()
• grid.poisson module
  • interpolate_laplacian()
  • solve_poisson_bvp()
  • solve_poisson_ivp()
• grid.rtransform module
  • BaseTransform
    • BaseTransform.__init__()
    • BaseTransform.codomain
    • BaseTransform.deriv()
    • BaseTransform.deriv2()
    • BaseTransform.deriv3()
    • BaseTransform.domain
    • BaseTransform.inverse()
    • BaseTransform.transform()
    • BaseTransform.transform_1d_grid()
  • BeckeRTransform
    • BeckeRTransform.R
    • BeckeRTransform.__init__()
    • BeckeRTransform.codomain
    • BeckeRTransform.deriv()
    • BeckeRTransform.deriv2()
    • BeckeRTransform.deriv3()
    • BeckeRTransform.domain
    • BeckeRTransform.find_parameter()
    • BeckeRTransform.inverse()
    • BeckeRTransform.rmin
    • BeckeRTransform.transform()
    • BeckeRTransform.transform_1d_grid()
  • ExpRTransform
    • ExpRTransform.__init__()
    • ExpRTransform.b
    • ExpRTransform.codomain
    • ExpRTransform.deriv()
    • ExpRTransform.deriv2()
    • ExpRTransform.deriv3()
    • ExpRTransform.domain
    • ExpRTransform.inverse()
    • ExpRTransform.rmax
    • ExpRTransform.rmin
    • ExpRTransform.set_maximum_parameter_b()
    • ExpRTransform.transform()
    • ExpRTransform.transform_1d_grid()
  • HandyModRTransform
    • HandyModRTransform.__init__()
    • HandyModRTransform.codomain
    • HandyModRTransform.deriv()
    • HandyModRTransform.deriv2()
    • HandyModRTransform.deriv3()
    • HandyModRTransform.domain
    • HandyModRTransform.inverse()
    • HandyModRTransform.m
    • HandyModRTransform.rmax
    • HandyModRTransform.rmin
    • HandyModRTransform.transform()
    • HandyModRTransform.transform_1d_grid()
  • HandyRTransform
    • HandyRTransform.R
    • HandyRTransform.__init__()
    • HandyRTransform.codomain
    • HandyRTransform.deriv()
    • HandyRTransform.deriv2()
    • HandyRTransform.deriv3()
    • HandyRTransform.domain
    • HandyRTransform.inverse()
    • HandyRTransform.m
    • HandyRTransform.rmin
    • HandyRTransform.transform()
    • HandyRTransform.transform_1d_grid()
  • HyperbolicRTransform
    • HyperbolicRTransform.__init__()
    • HyperbolicRTransform.a
    • HyperbolicRTransform.b
    • HyperbolicRTransform.codomain
    • HyperbolicRTransform.deriv()
    • HyperbolicRTransform.deriv2()
    • HyperbolicRTransform.deriv3()
    • HyperbolicRTransform.domain
    • HyperbolicRTransform.inverse()
    • HyperbolicRTransform.transform()
    • HyperbolicRTransform.transform_1d_grid()
  • IdentityRTransform
    • IdentityRTransform.__init__()
    • IdentityRTransform.codomain
    • IdentityRTransform.deriv()
    • IdentityRTransform.deriv2()
    • IdentityRTransform.deriv3()
    • IdentityRTransform.domain
    • IdentityRTransform.inverse()
    • IdentityRTransform.transform()
    • IdentityRTransform.transform_1d_grid()
  • InverseRTransform
    • InverseRTransform.__init__()
    • InverseRTransform.codomain
    • InverseRTransform.deriv()
    • InverseRTransform.deriv2()
    • InverseRTransform.deriv3()
    • InverseRTransform.domain
    • InverseRTransform.inverse()
    • InverseRTransform.transform()
    • InverseRTransform.transform_1d_grid()
  • KnowlesRTransform
    • KnowlesRTransform.R
    • KnowlesRTransform.__init__()
    • KnowlesRTransform.codomain
    • KnowlesRTransform.deriv()
    • KnowlesRTransform.deriv2()
    • KnowlesRTransform.deriv3()
    • KnowlesRTransform.domain
    • KnowlesRTransform.inverse()
    • KnowlesRTransform.k
    • KnowlesRTransform.rmin
    • KnowlesRTransform.transform()
    • KnowlesRTransform.transform_1d_grid()
  • LinearFiniteRTransform
    • LinearFiniteRTransform.__init__()
    • LinearFiniteRTransform.codomain
    • LinearFiniteRTransform.deriv()
    • LinearFiniteRTransform.deriv2()
    • LinearFiniteRTransform.deriv3()
    • LinearFiniteRTransform.domain
    • LinearFiniteRTransform.inverse()
    • LinearFiniteRTransform.transform()
    • LinearFiniteRTransform.transform_1d_grid()
  • LinearInfiniteRTransform
    • LinearInfiniteRTransform.__init__()
    • LinearInfiniteRTransform.b
    • LinearInfiniteRTransform.codomain
    • LinearInfiniteRTransform.deriv()
    • LinearInfiniteRTransform.deriv2()
    • LinearInfiniteRTransform.deriv3()
    • LinearInfiniteRTransform.domain
    • LinearInfiniteRTransform.inverse()
    • LinearInfiniteRTransform.rmax
    • LinearInfiniteRTransform.rmin
    • LinearInfiniteRTransform.set_maximum_parameter_b()
    • LinearInfiniteRTransform.transform()
    • LinearInfiniteRTransform.transform_1d_grid()
  • MultiExpRTransform
    • MultiExpRTransform.R
    • MultiExpRTransform.__init__()
    • MultiExpRTransform.codomain
    • MultiExpRTransform.deriv()
    • MultiExpRTransform.deriv2()
    • MultiExpRTransform.deriv3()
    • MultiExpRTransform.domain
    • MultiExpRTransform.inverse()
    • MultiExpRTransform.rmin
    • MultiExpRTransform.transform()
    • MultiExpRTransform.transform_1d_grid()
  • PowerRTransform
    • PowerRTransform.__init__()
    • PowerRTransform.b
    • PowerRTransform.codomain
    • PowerRTransform.deriv()
    • PowerRTransform.deriv2()
    • PowerRTransform.deriv3()
    • PowerRTransform.domain
    • PowerRTransform.inverse()
    • PowerRTransform.rmax
    • PowerRTransform.rmin
    • PowerRTransform.set_maximum_parameter_b()
    • PowerRTransform.transform()
    • PowerRTransform.transform_1d_grid()
• grid.utils module
  • convert_cart_to_sph()
  • convert_derivative_from_spherical_to_cartesian()
  • dipole_moment_of_molecule()
  • generate_derivative_real_spherical_harmonics()
  • generate_orders_horton_order()
  • generate_real_spherical_harmonics()
  • generate_real_spherical_harmonics_scipy()
  • get_cov_radii()
  • isotopic_masses
  • solid_harmonics()

Module contents

Grid Module.