grid package

Submodules

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