Grid

From Zori Wiki

The Zori Grid can be used to accelerate and improve the computational scaling of a QMC calculation. May cost some memory, but in almost all cases it is a worthwile option to use. A GRID must be generate on a single processor job before running a multiprocessor job otherwise the current version of ZORI will fail to generate a GRID

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orbitals file option

If < Grid > is not present then no grid will be generated.

  • UseGrid = True or False generate and use a Grid to speed up calculations
  • Padding = radius of the extent the grid from a nucleus (atom center)
  • NumElements = number of elements (cubes) in the grid
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Zori Linear-Scaling Grid

Check this reference :)

[ http://www3.interscience.wiley.com/cgi-bin/abstract/110429635/ABSTRACT 'A. Aspuru-Guzik, R. Salomón-Ferrer, B. Austin and W. A. Lester, Jr. A sparse algorithm for the evaluation of the local energy in quantum Monte Carlo. Journal of Computational Chemistry 26 p. 708, 2005.']

Links to the orbitals file, psi file , example files

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