Generation of Trial Wave Function

Generation of Trial Wave Function

In this section the bare basics for generation of input files for Zori will be presented.
As was mentioned before, the type of trial function that can currently be read by Zori is one or more Determinant(s) multiplied by a Correlation Function. The determinant can be from a Hartree-Fock or from a Density Functional Theory calculation. Pseudo-potentials are currently not implemented in Zori (version 1.0).
The example files discussed in the following text can be obtained from the DOWNLOADS (http://www.zori-code.com/component/option,com_docman/Itemid,42/) section of this web site. Wave function Generation.

Currently Zori includes converters for the output from the GAMESS(US) and ADF software packages.

The orbitals file can be modified so that the Grid is turned on and hence the QMC calculation is speed up. Example of speed up on 4 processor : 1.43x faster using Grid than without Grid and absolutely no loss in accuracy. The calculation can be speed up further by using different localization parameters and cutoffs (however care must be taken that they are not to aggressive and cause a loss in the accuracy of the calculation). Important Notice: the file mo_grid.hdf must be generated prior to running a multiprocessor run otherwise the code will crash. Please run a single processor run prior to a multiprocessor run to generate the required mo_grid.hdf file.

Additional Steps.
Generate walkers, run a short VMC to equilibrate walkers, optimize wave function, walk a little bit more with VMC and re-optimize again and repeat until satisfied with the quality of the trial wave function. The next few pages will guide you thru the creation of walkers, running of a VMC and optimization of correlation function using ZOPT.

Links to Generation of Walkers, Running Variational Monte Carlo and Optimization of correlation function
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