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.

 

NEED HELP WITH THIS CODE? GET SUPPORT

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.

 

NEED HELP WITH THIS CODE? GET SUPPORT