horton_part.periodic package

Submodules

• horton_part.periodic.basis module
  • ExponentialShape
    • ExponentialShape.__init__()
    • ExponentialShape.cutoff()
    • ExponentialShape.evaluate()
    • ExponentialShape.exponent
    • ExponentialShape.order
  • RadialSplineState
    • RadialSplineState.__init__()
    • RadialSplineState.bound_to_electron_loss
    • RadialSplineState.charge
    • RadialSplineState.cutoff()
    • RadialSplineState.density
    • RadialSplineState.electrons
    • RadialSplineState.energy_hartree
    • RadialSplineState.evaluate()
    • RadialSplineState.radial_weights
    • RadialSplineState.radii
  • load_lisa_basis()
  • load_spline_proatoms()
• horton_part.periodic.core module
  • InterpolatedProAtom
    • InterpolatedProAtom.__init__()
    • InterpolatedProAtom.cutoff()
    • InterpolatedProAtom.evaluate()
    • InterpolatedProAtom.interpolation_info()
    • InterpolatedProAtom.parameter_labels
    • InterpolatedProAtom.parameters
    • InterpolatedProAtom.population
  • LinearProAtom
    • LinearProAtom.__init__()
    • LinearProAtom.basis_values()
    • LinearProAtom.cutoff()
    • LinearProAtom.evaluate()
    • LinearProAtom.fit()
    • LinearProAtom.fit_basis()
    • LinearProAtom.parameter_labels
    • LinearProAtom.parameters
    • LinearProAtom.population
  • MBISProAtom
    • MBISProAtom.__init__()
    • MBISProAtom.cutoff()
    • MBISProAtom.evaluate()
    • MBISProAtom.evaluate_shell()
    • MBISProAtom.fit()
    • MBISProAtom.parameter_labels
    • MBISProAtom.parameters
    • MBISProAtom.population
    • MBISProAtom.shell_cutoff()
    • MBISProAtom.shell_derivatives()
  • PeriodicPartitionResult
    • PeriodicPartitionResult.__init__()
    • PeriodicPartitionResult.aim_weights
    • PeriodicPartitionResult.charges
    • PeriodicPartitionResult.converged
    • PeriodicPartitionResult.grid_populations
    • PeriodicPartitionResult.history
    • PeriodicPartitionResult.iterations
    • PeriodicPartitionResult.method
    • PeriodicPartitionResult.model_charges
    • PeriodicPartitionResult.model_populations
    • PeriodicPartitionResult.parameter_labels
    • PeriodicPartitionResult.parameters
    • PeriodicPartitionResult.populations
    • PeriodicPartitionResult.promolecule
    • PeriodicPartitionResult.reconstruction_error
    • PeriodicPartitionResult.solver
    • PeriodicPartitionResult.to_dict()
  • PeriodicStockholder
    • PeriodicStockholder.__init__()
    • PeriodicStockholder.promolecule()
    • PeriodicStockholder.run_fixed()
    • PeriodicStockholder.run_hirshfeld_i()
    • PeriodicStockholder.run_iterative()
    • PeriodicStockholder.run_self_consistent_linear()
    • PeriodicStockholder.run_self_consistent_mbis()
    • PeriodicStockholder.run_variational_linear()
    • PeriodicStockholder.run_variational_mbis()
    • PeriodicStockholder.stockholder_populations()
• horton_part.periodic.methods module
  • PeriodicAVHWPart
    • PeriodicAVHWPart.__init__()
    • PeriodicAVHWPart.aim_weights
    • PeriodicAVHWPart.charges
    • PeriodicAVHWPart.do_partitioning()
    • PeriodicAVHWPart.name
  • PeriodicHirshfeldIWPart
    • PeriodicHirshfeldIWPart.__init__()
    • PeriodicHirshfeldIWPart.aim_weights
    • PeriodicHirshfeldIWPart.charges
    • PeriodicHirshfeldIWPart.do_partitioning()
    • PeriodicHirshfeldIWPart.name
  • PeriodicHirshfeldWPart
    • PeriodicHirshfeldWPart.__init__()
    • PeriodicHirshfeldWPart.aim_weights
    • PeriodicHirshfeldWPart.charges
    • PeriodicHirshfeldWPart.do_partitioning()
    • PeriodicHirshfeldWPart.name
  • PeriodicLISAWPart
    • PeriodicLISAWPart.__init__()
    • PeriodicLISAWPart.aim_weights
    • PeriodicLISAWPart.charges
    • PeriodicLISAWPart.do_partitioning()
    • PeriodicLISAWPart.name
  • PeriodicMBISWPart
    • PeriodicMBISWPart.__init__()
    • PeriodicMBISWPart.aim_weights
    • PeriodicMBISWPart.charges
    • PeriodicMBISWPart.do_partitioning()
    • PeriodicMBISWPart.name
  • partition_periodic()

Module contents

Periodic real-space density partitioning.