ZMATRIX


Function

Zmatrix contains the data defining a Z-matrix for a system and procedures for manipulating this definition.

Z-matrices are fully discussed in chapter 12 of the book A Practical Introduction to the Simulation of Molecular Systems.

Dependencies

Module Variables
CONSTANTS TO_RADIANS, UNDEFINED
DEFINITIONS DP
IO_UNITS OUTPUT
STATUS ERROR
ATOMS Most of the public items in the module.
GEOMETRY Most of the public items in the module.
TRANSFORMATION TO_PRINCIPAL_AXES


Public Variables

None that the user is likely to need to use.

Public Procedures

There are two public subroutines in this module that the user is likely to need.

SubroutinePurpose
ZMATRIX_BUILD Calculate the atomic coordinates from a Z-matrix definition.
ZMATRIX_FILL Calculate the Z-matrix variables from the atomic coordinates.


ZMATRIX_BUILD

There are no arguments for this subroutine.



ZMATRIX_FILL

There are no arguments for this subroutine.



Stability

Stable.



Back to the DYNAMO Home-Page.