VELOCITY


Function

Velocity stores the atoms' velocities and has procedures for manipulating them.

The use of this module is fully explained in chapter 8 of the book A Practical Introduction to the Simulation of Molecular Systems.

Dependencies

Module Variables
CONSTANTS AMUA2PS2_TO_K, AMUA2PS2_TO_KJMOL, AMU_TO_KG, KBOLTZ, MS_TO_APS
DEFINITIONS DP
IO_UNITS OUTPUT
RANDOM_NUMBERS RANDOM_GAUSS
STATUS ERROR
ATOMS ATMCRD, ATMFIX, ATMMAS, NATOMS, NFIXED, NFREE
CONSTRAINT QTETHER
LINEAR_ALGEBRA CROSS_PRODUCT, SCHMIDT_ORTHOGONALIZE
XYZ_IO XYZ_READ, XYZ_WRITE


Public Variables

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

Variable Type Size Purpose
EKE Integer Scalar The kinetic energy.
TEMPERATURE Integer Scalar The temperature.
ATMVEL Real (1:3,1:NATOMS) The atoms' velocites.


Public Procedures

There are three public subroutines in this module.

SubroutinePurpose
VELOCITY_ASSIGN Assign the velocities to the atoms of a system.
VELOCITY_READ Read the velocities from a file.
VELOCITY_WRITE Write the velocities out to a file.


VELOCITY_ASSIGN

Argument Type Intent Optional Purpose
TNEEDED Real In No The temperature at which the velocities are to be assigned.
REMOVE_TRANSLATION Logical In Yes The remove translational motion flag.
PRINT Logical In Yes A print flag.




VELOCITY_READ

Argument Type Intent Optional Purpose
FILE Character ( Len = * ) In No The file name.
REMOVE_TRANSLATION Logical In Yes The remove translational motion flag.




VELOCITY_WRITE

Argument Type Intent Optional Purpose
FILE Character ( Len = * ) In No The file name.




Stability

Stable.



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