TREXIO Code
CNRS
University of Twente
SISSA School

TREXIO

The TREXIO library defines a standard format for storing wave function parameters, together with a C-compatible API such that it can be easily used in any programming language.

Anthony Scemama (CNRS), Claudia Filippi (UT), Saverio Moroni (SISSA), Sandro Sorella (SISSA)
As part of TREX: Evgeny Posenitskiy (CNRS)

The TREXIO library defines a standard format for storing wave function parameters, together with a C-compatible API such that it can be easily used in any programming language.

Audience

Theoretical chemistry community,  quantum simulation of materials community.

 

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Current Stage and Next Step

The first version of the library was released, with the possibility to store single-determinant wave functions using a basis of Gaussian functions, with possibly effective core potentials. One-electron integrals (potential, overlap, single-particle reduced density matrix, …) can also be stored. The next step is the storage of two-electron integrals and the two-particle density matrix, and the storage of the determinant/CSF expansion.

 

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