External Libraries - Open-Quantum-Platform/openqp GitHub Wiki

External Libraries Used in OQP

The Open Quantum Platform (OQP) relies on several external libraries to perform various tasks in quantum chemical calculations and optimizations. These libraries provide essential functionalities that OQP builds upon. Below is a list of the key external libraries integrated into OQP:

• libXC: Provides exchange-correlation functionals for Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT).

  • Website: libXC

• nlOPT: A library for non-linear optimization, used for various optimization tasks within OQP.

  • Website: nlOPT

• BLAS: The Basic Linear Algebra Subprograms, offering a standard API for performing basic vector and matrix operations, used at the lowest level of computations.

  • Website: BLAS

• LAPACK: The Linear Algebra Package, providing routines for solving systems of linear equations, linear least squares problems, eigenvalue problems, and singular value decomposition.

  • Website: LAPACK

• libdlfind: A library dedicated to geometry optimization, essential for optimizing molecular geometries in OQP.

  • Website: libdlfind

• libtagarray: A simple data tagging system developed by Igor Gerasimov, used for managing and transferring data between different components and languages within OQP.

  • Developer: Igor Gerasimov

• fprettify: A tool for auto-formatting Fortran source code, ensuring that the code adheres to consistent style and readability standards.

  • Website: fprettify

• libecpint: Is a C++ library for the efficient evaluation of integrals over ab initio effective core potentials, using a mixture of generated, recursive code and Gauss-Chebyshev quadrature.

  • Website: libecpint

• basis_set_exchange: A library containing basis sets for use in quantum chemistry calculations.

  • Website: basis_set_exchange

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