IntegratorXX is a modern C++ library for the generation of atomic and molecular grids for quantum chemistry calculations. Among the most important applications of these grids is the evaluation of exchange--correlation (XC) related quantities (energies, potentials, etc) required for density functional theory calculations.
IntegratorXX provides a uniform interface for the generation of primitive, radial and solid angle quadratures, as well as there combination into spherical grids.
- Provide stable, reusable, and reproducible implementations of the various atomic and molecular grids commonly encountered in quantum chemistry calculations
- Develop a modern, modular, extensible C++ API to allow for the implementation and validation new atomic and molecular quadrature schemes.
- Provide complete C and Python interfaces to allow reusing the implementation in projects written in these languages
- CMake (3.17+)
- Modern C++ compiler (C++17 compliant)
- David Williams-Young - LBNL (dbwy at lbl dot gov)
- Susi Lehtola - University of Helsinki
Here we list the quadratures currently implemented in IntegratorXX. Please refer to the source for appropriate references.
Primitive quadratures are those generated on a finite bound (e.g. Gauss quadrature rules). The general software design pattern of IntegratorXX is to build up higher-order quadrature rules (e.g. radial transformation, etc) from these primitive quadratures.
| Quadrature Name | Domain | C++ Class |
|---|---|---|
| Gauss-Chebyshev (First Kind) | GaussChebyshev1 |
|
| Gauss-Chebyshev (Second Kind) | GaussChebyshev2 |
|
| Gauss-Chebyshev (Third Kind) | GaussChebyshev3 |
|
| Gauss-Legendre | GaussLegendre |
|
| Gauss-Lobatto | GaussLobatto |
|
| Trapezoid Rule | UniformTrapezoid |
Radial quadratures are convolutions of primitive quadrature rules with a radial
transformation scheme (mapping the natural domain of the primitive quadrature
to positive semi-indefinite). The jacobian of the transformation is included
in the radial weights while the radial component of the spherical volume element
(
| Quadrature Name | Domain | C++ Class |
|---|---|---|
| Becke | Becke |
|
| Murray-Handy-Laming (MHL) | MurrayHandyLaming |
|
| Mura-Knowles (MK) | MuraKnowles |
|
| Treutler-Ahlrichs (TA, M3 + M4) | TreutlerAhlrichs |
Angular quadratures integrate over
| Quadrature Name | Domain | C++ Class |
|---|---|---|
| Ahrens-Beylkin | AhrensBeylkin |
|
| Delley | Delley |
|
| Lebedev-Laikov | LebedevLaikov |
|
| Womersley | Womersley |
All of the currently implemented angular quadrature schemes are only compatible with specific grid orders corresponding to specific algebraic orders of spherical harmonics they integrate exactly. The construction of the angular grids takes the number of points as argument, and will fail if the grid order is incompatible. As these magic numbers are different for each of the quadratures, we provide a set of look-up functions which can safely produce compatible grid orders:
using angular_type = LebedevLaikov<double>; // FP64 LL grid, similar for other implementations
using traits = IntegratorXX::quadrature_traits<angular_type>;
auto npts = traits::npts_by_algebraic_order(order); // Return the grid order associated with a particular algebraic order
auto order = traits::algebraic_order_by_npts(npts); // Return the algebratic order associated with a grid order
auto next_order = traits::next_algebraic_order(order); // Return the next largest (inclusive) algebratic order compatible with `angular_type`
For the generation of spherical quadratures, IntegratorXX additionally supports the following radial pruning schemes:
| Name | Description | C++ Specifier |
|---|---|---|
| Unpruned | Do not perform pruning | PruningScheme::Unpruned |
| Robust | The Psi4 "robust" pruning scheme | PruningScheme::Robust |
| Treutler | The Treutler-Ahlrichs pruning scheme | PruntinScheme::Treutler |
Many example usages for 1-d quadratures (i.e. primitive and radial) can be
found in test/1d_quadratures.cxx and test/spherical_generator.cxx. Below is
a simple invocation example for the generation of an atomic sphere via the
runtime generator:
using namespace IntegratorXX; // Import namespace
auto rad_spec = radial_from_string("MuraKnowles"); // MK Radial scheme
auto ang_spec = angular_from_string("AhrensBeylkin"); // AH Angular scheme
size_t nrad = 99;
size_t nang = 372;
double rscal = 2.0;
// Generate Grid Specification
UnprunedSphericalGridSpecification unp{
rad_spec, nrad, rscal, ang_spec, nang
};
auto pruning_spec = create_pruned_spec(PruningScheme::Robust, unp);
// Generate Quadrature
auto sph_quad = SphericalGridFactory::generate_grid(pruning_spec);
size_t npts = sph_quad->npts();
const auto& points = sph_quad->points(); // std::vector<std::array<double,3>>
const auto& weights = sph_quad->weights(); // std::vector<double>
With the exception of the runtime grid generator, the entirety of the grid specification in IntegratorXX is header-only and can operate without pre-compiled components. By default, the runtime generator is pre-compiled to improve the efficiency of the compilation process and to avoid excessive build times in complex projects with aggressive compiler optimization. N.B. it is highly recommend that users maintain this default behavior to avoid excessive compilation sizes and build times.
IntegratorXX also allows for header-only use of the runtime generator by
setting INTEGRATORXX_HEADER_ONLY=ON.
This feature also allows for circumvention of
the CMake build system by simply including the requisite implementation
header.
To use the runtime generator header-only, one needs to include
<integratorxx/generators/impl/impl.hpp> exactly once per project,
otherwise duplicate / incompatible symbols will occur.
We welcome any and all contributions and encourage bug reports. Please use the Issue and Pull Request features as appropriate.
IntegratorXX is made freely available under the terms of the 3-Clause BSD license. See LICENSE.txt for details.