LibRI

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RI technique

Conventional Density functional theory (DFT) methods are not sufficient to properly describe certain types of binding interactions. It is often necessary to use higher-level methods like hybrid functionals, random-phase approximation (RPA), GW methods and beyond to accurately treat. However, the computational cost of these methods are prohibitively expensive.

For local bases, invoking the resolution-of-the-identity (RI) significantly reduces the storage requirement and the computational cost.

requirements for LibRI

LibRI is a C++ library using RI technique for methods beyond DFT. It is a head-only library.

These are necessary for LibRI:

• C++ compiler, supported C++14 and OpenMP.
• MPI library, used for inter-process communication.
• BLAS and LAPACK libraries, used as backends for Tensor operations.

  If Math Kernel Library (MKL) is linked as the BLAS and LAPACK backend, it's recommended to define macro __MKL_RI before including any LibRI's header file. Some LibRI's functions will be silently substituted with calls to MKL routines.

• cereal library, a head-only library for serialization.
• LibComm library, a head-only library for inter-process communication.