C++ API

This section provides complete documentation for the QDK/Chemistry C++ API.

QDK/Chemistry provides a comprehensive C++ library for quantum chemistry calculations. The library is designed for high-performance computing with modern C++ features and efficient memory management. The C++ implementation forms the core computational engine of QDK/Chemistry, offering maximum performance and fine-grained control for demanding quantum chemistry applications.

Data Classes

The data classes in the C++ API provide efficient data structures for representing and manipulating quantum chemistry concepts such as molecular geometries, wavefunctions, and electronic states. These classes are designed with performance in mind, employing optimized memory layouts and computational kernels for high-performance quantum chemistry calculations.

For detailed information, see Namespace qdk::chemistry::data.

Algorithms

The algorithms namespace contains highly optimized implementations of various quantum chemistry methods. This includes self-consistent field procedures, electron correlation methods, and specialized numerical techniques for solving quantum mechanical equations. The C++ implementations take advantage of modern hardware features and parallelization to achieve maximum computational efficiency.

For detailed information, see Namespace qdk::chemistry::algorithms.

Utilities

The utils module provides various utility functions and helper routines that support the core functionality of QDK/Chemistry. These utilities facilitate common tasks such as data manipulation, file I/O, and other ancillary operations.

For detailed information, see Namespace qdk::chemistry::utils.

Constants

The constants namespace provides access to fundamental physical constants, conversion factors, and reference values required for quantum chemistry calculations. These constants are defined with high precision and are consistent with the latest CODATA recommendations, ensuring accurate and reproducible computational results across different hardware and software environments.

For detailed information, see Namespace qdk::chemistry::constants.