grid package#
Submodules#
- grid.angular module
- grid.atomgrid module
AtomGridAtomGrid.basisAtomGrid.centerAtomGrid.convert_cartesian_to_spherical()AtomGrid.degreesAtomGrid.from_preset()AtomGrid.from_pruned()AtomGrid.get_shell_grid()AtomGrid.indicesAtomGrid.integrate_angular_coordinates()AtomGrid.interpolate()AtomGrid.l_maxAtomGrid.methodAtomGrid.n_shellsAtomGrid.pointsAtomGrid.radial_component_splines()AtomGrid.rgridAtomGrid.rotateAtomGrid.save()AtomGrid.spherical_average()
- grid.basegrid module
- grid.becke module
- grid.cubic module
- grid.hirshfeld module
- grid.molgrid module
- grid.ngrid module
- grid.ode module
- grid.onedgrid module
ClenshawCurtisExpExpExpSinhFejerFirstFejerSecondGaussChebyshevGaussChebyshevLobattoGaussChebyshevType2GaussLaguerreGaussLegendreLogExpSinhMidPointRectangleRuleSineEndPointsSimpsonSingleArcSinhExpSingleExpSingleTanhTanhSinhTrapezoidalTrefethenCCTrefethenGC2TrefethenGeneralTrefethenStripCCTrefethenStripGC2TrefethenStripGeneralUniformInteger
- grid.periodicgrid module
- grid.poisson module
- grid.rtransform module
BaseTransformBeckeRTransformExpRTransformHandyModRTransformHandyRTransformHyperbolicRTransformIdentityRTransformInverseRTransformKnowlesRTransformLinearFiniteRTransformLinearInfiniteRTransformLinearInfiniteRTransform.bLinearInfiniteRTransform.deriv()LinearInfiniteRTransform.deriv2()LinearInfiniteRTransform.deriv3()LinearInfiniteRTransform.inverse()LinearInfiniteRTransform.rmaxLinearInfiniteRTransform.rminLinearInfiniteRTransform.set_maximum_parameter_b()LinearInfiniteRTransform.transform()
MultiExpRTransformPowerRTransform
- 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_massessolid_harmonics()
Module contents#
Grid Module.