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.
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. |
None.
There is a single public subroutine in this module.
Subroutine | Purpose |
---|---|
THERMODYNAMICS | Calculate some thermodynamic quantities for a system. |
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. |
Logical | In | Yes | A print flag. |
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.