Crate feos_dft

Modules

• adsorption
  Adsorption profiles and isotherms.
• interface
  Density profiles at planar interfaces and interfacial tensions.
• solvation
  Solvation free energies and pair correlaion functions.

Structs

• Axis
  An individual discretized axis.
• ConvolverFFT
  Convolver for 1-D, 2-D & 3-D systems using FFT algorithms to efficiently compute convolutions in Fourier space.
• DFT
  Wrapper struct for the HelmholtzEnergyFunctional trait.
• DFTProfile
  A one-, two-, or three-dimensional density profile.
• DFTSolver
  Settings for the DFT solver.
• DFTSolverLog
  A log that stores the residuals and execution time of DFT solvers.
• WeightFunction
  A weight function corresponding to a single weighted density.
• WeightFunctionInfo
  Defining type for information about weight functions based on WeightFunctionBase<TScal, TVec>.

Enums

• DFTSpecifications
  Common specifications for the grand potentials in a DFT calculation.
• Geometry
  Geometries of individual axes.
• Grid
  Grids with up to three dimensions.
• MoleculeShape
  Different representations for molecules within DFT.
• WeightFunctionShape
  Possible weight function shapes.

Traits

• Convolver
  Trait for numerical convolutions for DFT.
• DFTSpecification
  General specifications for the chemical potential in a DFT calculation.
• FunctionalContribution
  Individual functional contribution that can be evaluated using generalized (hyper) dual numbers.
• HelmholtzEnergyFunctional
  A general Helmholtz energy functional.