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.
- DFTSolver
Log - A log that stores the residuals and execution time of DFT solvers.
- Weight
Function - A weight function corresponding to a single weighted density.
- Weight
Function Info - Information about weight functions
Enums§
- DFTSpecifications
- Common specifications for the grand potentials in a DFT calculation.
- Geometry
- Geometries of individual axes.
- Grid
- Grids with up to three dimensions.
- Molecule
Shape - Different representations for molecules within DFT.
- Weight
Function Shape - Possible weight function shapes.
Traits§
- Convolver
- Trait for numerical convolutions for DFT.
- DFTSpecification
- General specifications for the chemical potential in a DFT calculation.
- Functional
Contribution - Individual functional contribution that can be evaluated using generalized (hyper) dual numbers.
- Helmholtz
Energy Functional - A general Helmholtz energy functional.