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.
Module | Variables |
---|---|
DEFINITIONS | DP |
IO_UNITS | OUTPUT |
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. |
There are four public subroutines of interest in this module.
Subroutine | Purpose |
---|---|
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. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
A | Real | In | No | The length of the side of the cubic box. |
There are no arguments for this subroutine.
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. |
There are no arguments for this subroutine.
Stable although more symmetry operations may be added.