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D2.1 – Report on a first alpha release of the I/O library, ready for WP4

Authors: Sorella, Sandro; Scemama, Anthony;

D2.1 – Report on a first alpha release of the I/O library, ready for WP4

Abstract

We build a library to help inter-operability between codes in the field of quantum chemistry, primarily focused on enabling the communication of data between the flagship codes of the Targeting REal chemical accuracy at the eXascale (TREX) Center of Excellence (CoE) (NECI, GammCor, Quantum Package, QMC=Chem, CHAMP, TurboRVB, QML). We expect this library to be also adopted by the community beyond the TREX CoE. The data that needs to be stored in the electronic wave function, which is obtained from a post-Hartree-Fock calculation, or the one- and two-body density matrices, together with the one- and two-electron integrals that are necessary to compute the energy or other properties. As a wave function can be obtained by executing multiple codes in a complex workflow, the library should give the possibility to build the files incrementally using multiple codes.

Keywords

Quantum Monte Carlo (QMC), Targeting REal chemical accuracy at the eXascale (TREX), High Performance Computing (HPC)

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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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