Modules
Adsorption profiles and isotherms.
Density profiles at planar interfaces and interfacial tensions.
Solvation free energies and pair correlaion functions.
Structs
An individual discretized axis.
Convolver for 1-D, 2-D & 3-D systems using FFT algorithms to efficiently
compute convolutions in Fourier space.
Wrapper struct for the HelmholtzEnergyFunctional trait.
A one-, two-, or three-dimensional density profile.
Settings for the DFT solver.
A weight function corresponding to a single weighted density.
Defining
type for information about weight functions based on
WeightFunctionBase<TScal, TVec>.Enums
Common specifications for the grand potentials in a DFT calculation.
Geometries of individual axes.
Grids with up to three dimensions.
Different representations for molecules within DFT.
Possible weight function shapes.
Traits
Trait for numerical convolutions for DFT.
General specifications for the chemical potential in a DFT calculation.
Object safe version of the FunctionalContributionDual trait.
Individual functional contribution that can
be evaluated using generalized (hyper) dual numbers.
A general Helmholtz energy functional.