Zopi.py

From Zori Wiki

Table of contents

1 Overview 1.1 Create Walkers 1.2 VMC 1.3 DMC 1.4 Optimization

Overview

Zopy.py has been written in Python. First, it is important to import the necessary libraries; namely Rappture, sys, os and math. Libxml2 did not work on the first version of zopi ('twas names alles.py back then), nevertheless, it would add a new sense of organization to this file. This program was done in such way that it completely correlates with the tool.xml file, since it is divided in sections: Create, VMC, DMC, Optimization. Each of them have the input section, the commands, and the output. At the end, there is a boolean way of putting out the output.

• driver variable is the most important link to rappture as all the other variables are directed from this one.

• NOTE: Rappture has a very nice units converter. Nevertheless, it was decided not to be used, because all that was needed was the Hartrees part, but special attention should be given to this.

Create Walkers

Seemingly, it is straightforwardly and simply put. In case of bugs, or ways to make it better let us know.

VMC

• The Boolean remarks have to be turned into True and False for Zori.
• This is where the libxml2 part was attempted. It has been left untouched for perhaps a future embellishment of this page .

DMC

• The Boolean remarks have to be turned into True and False for Zori.
• For counting purposes, the variables were numberred. There's also an extra variable that has been disabled (prueba_dmc). It is of no use.
• Because different Algorithm require a different set up for running Zori, there is a common startup, and then it is branched.

Optimization

• The Boolean remarks have to be turned into True and False for Zori.
• Because different Algorithm require a different set up for running the Optimizer, there is a common startup, and then it is branched.

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• zori manual
  • Running ZOPI-ZOri Processing Interface