SYMMETRY


Function

Symmetry handles the symmetry information for a system.

This module is discussed in chapter 9 of the book A Practical Introduction to the Simulation of Molecular Systems.

Dependencies

Module Variables
DEFINITIONS DP
IO_UNITS OUTPUT


Public Variables

There are a single public parameter, two public scalar variables and a public array variable in this module.

Variable Type Parameter Size Purpose
BOX_NAME_LENGTH Integer Yes Scalar The maximum length of the periodic box symmetry type.
BOX_TYPE Character ( Len = BOX_NAME_LENGTH ) No Scalar The periodic box type.
QBOX Logical No Scalar The flag to indicate whether a periodic box has been defined.
BOXL Real No (1:3) The lengths of the sides of the periodic box.


Public Procedures

There are four public subroutines of interest in this module.

SubroutinePurpose
SYMMETRY_CUBIC_BOX Define a cubic periodic box.
SYMMETRY_INITIALIZE Initialize the symmetry data for a system.
SYMMETRY_ORTHORHOMBIC_BOX Define an orthorhombic periodic box.
SYMMETRY_SUMMARY Print out a summary of the symmetry information for the system.


SYMMETRY_CUBIC_BOX

Argument Type Intent Optional Purpose
A Real In No The length of the side of the cubic box.




SYMMETRY_INITIALIZE

There are no arguments for this subroutine.



SYMMETRY_ORTHORHOMBIC_BOX

Argument Type Intent Optional Purpose
A Real In No The length of the X-side of the orthorhombic box.
B Real In No The length of the Y-side of the orthorhombic box.
C Real In No The length of the Z-side of the orthorhombic box.




SYMMETRY_SUMMARY

There are no arguments for this subroutine.



Stability

Stable although more symmetry operations may be added.



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