GroupTheory`
GroupTheory`

GTClearStructures

GTClearStructures[database]

removes the content of the global variable spcgrp.

Details

  • The global variable spcgrp contains a list of all currently implemented structures. With the help of GTClearStructures spcgrp can be cleaned up.
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica

Examples

Basic Examples  (1)

First, load the package:

Removes all currently installed structures:

Read a database with a set of standard structures:

Define a new structure and add it tio the database

The diamond structure is already in the database. If we clean up spcgrp we can add the diamond structure to a fresh database.

Removes all currently installed structures:

Then new database can be stored :

For control read the temporarily stored database.