DATASET NAME: QMCPACK

DATASET OWNER’S NAME AND CONTACT: Ye Luo (yeluo@anl.gov)

ARRAY DIMENSION: 4D 

Dimension sizes: 
original data: 115x69x69x288
preconditioned data: 288x115x69x69

DATA NATURE (INTEGER or DECIMAL,…): DECIMAL
 
PHYSICAL DESCRIPTION OF THE DATASET:

QMCPackis  an  open  source  ab  initio  quantum  MonteCarlo  package  for  analyzing  the  electronic  structure  ofatems,   molecules   and   solids.   In   the   benchmark,   werelease  the  dataset  (4D,  single-precision)  for  one  fieldcalled  ’einspline’  with  two  representation  formats  -  rawdata  and  preconditioned  data,  respectively.  The  formeris  the  original  dataset  stored  in  the  memory  during  thesimulation  and  the  latter  reorganizes  the  orders  of  theelements  because  this  may  lead  to  higher  compressionratios according to the data provider.

ENDIAN FORMAT (LITTLE or BIG): LITTLE

PRECISION (DOUBLE or SINGLE): SINGLE PRECISION

Further description: 

Forthe einspline dataset, the first three dimensions are x,y,z. The last one is orbital index.
The compression is easier on the x,y,z dimension instead of across the orbitals, so we also reorganize the dataset based on orbitals. 

The original raw data are 115x69x69x288 in dimensions, meaning 288 orbitals, eaching being a 115x69x69 array. 
Since the data would become smoother in space after preconditioning (reorganization based on orbitals), it may have higher compression ratio to compress it preconditioned data instead of original data. 
They are the same dataset, and the only difference is the different orders of the data in space. 

Original data: 115x69x69x288
Preconditioned: 288x115x69x69

LICENSE: 

//////////////////////////////////////////////////////////////////////////////////////
// This file is distributed under the University of Illinois/NCSA Open Source License.
//
// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
https://github.com/QMCPACK/qmcpack/blob/develop/LICENSE