THERMODYNAMICS_RRHO


Function

Thermodynamics_RRHO contains a procedure for calculating some thermodynamic quantities for a system within the rigid-rotor harmonic-oscillator approximation.

Full details about the use of this module can be found in chapter 7 of the book A Practical Introduction to the Simulation of Molecular Systems.

Dependencies

Module Variables
CONSTANTS Many public items in the module.
DEFINITIONS DP
IO_UNITS OUTPUT
ATOMS ATMCRD, ATMMAS, NATOMS, NFIXED, NFREE
NORMAL_MODE FREQUENCIES, NMODES
SYMMETRY QBOX
TRANSFORMATION Many public items in the module.


Public Variables

None.

Public Procedures

There is a single public subroutine in this module.

SubroutinePurpose
THERMODYNAMICS Calculate some thermodynamic quantities for a system.


THERMODYNAMICS

Argument Type Intent Optional Purpose
TEMPERATURES Real(:) In No The temperatures at which to calculate the thermodynamic quantities.
RESULTS Real(1:7,1:SIZE(TEMPERATURES)) Out Yes The results.
SYMMETRY_NUMBER Integer In Yes The symmetry number of the system.
PRESSURE Real In Yes The pressure of the system.
PRINT Logical In Yes A print flag.




Stability

There will be some problems with this subroutine when the number of fixed atoms is small or when they are in a linear configuration. Otherwise, stable.



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