Introduction¶

The main features of MRCPP are the numerical multiwavelet (MW) representations of functions and operators. Two integral convolution operators are implemented (the Poisson and Helmholtz operators), as well as the partial derivative and arithmetic operators. In addition to the numerical representations there are a limited number of analytic functions that are usually used as starting point for the numerical computations. Also, MRCPP provides three convenience classes (Timer, Printer and Plotter) that can be made available to the application program.

The API consists of seven include files which will be discussed in more detail below:

MRCPP/
├── MWFunctions
├── MWOperators
├── Gaussians
├── Parallel
├── Printer
├── Plotter
└── Timer

MRCPP/MWFunctions

Provides features for representation and manipulation of real-valued scalar functions in a MW basis, including projection of analytic function, numerical integration and scalar products, as well as arithmetic operations and function mappings.

MRCPP/MWOperators

Provides features for representation and application of MW operators. Currently there are three operators available: Poisson, Helmholtz and Cartesian derivative.

MRCPP/Gaussians

Provides some simple features for analytical Gaussian functions, useful e.g. to generate initial guesses for MW computations.

MRCPP/Parallel

Provides some simple MPI features for MRCPP, in particular the possibility to send complete MW function representations between MPI processes.

MRCPP/Printer

Provides simple (parallel safe) printing options. All MRCPP internal printing is done with this class, and the printer must be initialized in order to get any printed output, otherwise MRCPP will run silently.

MRCPP/Plotter

Provides options to generate data files for plotting of MW function representations. These include line plots, surface plots and cube plots, as well as grid visualization using geomview.

MRCPP/Timer

Provides an accurate timer for the wall clock in parallel computations.

Analytic functions¶

The general way of defining an analytic function in MRCPP is to use lambdas (or std::function), which provide lightweight functions that can be used on the fly. However, some analytic functions, like Gaussians, are of special importance and have been explicitly implemented with additional functionality (see Gaussian chapter).

In order to be accepted by the MW projector (see MWFunctions chapter), the lambda must have the following signature:

auto f = [] (const mrcpp::Coord<D> &r) -> double;


e.i. it must take a D-dimensional Cartesian coordinate (mrcpp::Coord<D> is simply an alias for std::array<double, D>), and return a double. For instance, the electrostatic potential from a point nuclear charge $$Z$$ (in atomic units) is

$f(r) = \frac{Z}{r}$

which can be written as the lambda function

auto Z = 1.0; // Hydrogen nuclear charge
auto f = [Z] (const mrcpp::Coord<3> &r) -> double {
auto R = std::sqrt(r[0]*r[0] + r[1]*r[1] + r[2]*r[2]);
return Z/R;
};


Note that the function signature must be exactly as given above, which means that any additional arguments (such as $$Z$$ in this case) must be given in the capture list (square brackets), see e.g. cppreference.com for more details on lambda functions and how to use the capture list.