MULTIPOLES


Function

Multipoles contains procedures for calculating the atomic charges, dipole moment and dipole moment derivatives of a system.

This module is mentioned in chapter 7 of the book A Practical Introduction to the Simulation of Molecular Systems.

Dependencies

Module Variables
CONSTANTS ANGSTROMS_TO_BOHRS, AU_TO_DB
DEFINITIONS DP
ELEMENTS SYMBOL
IO_UNITS OUTPUT
ATOMS ATMCRD, ATMFIX, ATMMAS, ATMNUM, ATMQMI, NATOMS, NATOMSMM
MM_TERMS ATMCHG
QUANTUM_PROPERTIES QUANTUM_CHARGES, QUANTUM_DIPOLE, QUANTUM_DIPOLE_DERIVATIVES
TRANSFORMATION CENTER


Public Variables

None.

Public Procedures

There are three public subroutines in this module.

SubroutinePurpose
ATOM_CHARGES Calculate the atomic charges for a system.
DIPOLE_DERIVATIVES Calculate the dipole moment derivatives for a system.
DIPOLE_MOMENT Calculate the dipole moment for a system.


ATOM_CHARGES

Argument Type Intent Optional Purpose
CHARGES Real(1:NATOMS) Out Yes The atomic charges.
PRINT Logical In Yes A print flag.




DIPOLE_DERIVATIVES

Argument Type Intent Optional Purpose
DMUDR Real(1:3*NATOMS,1:3) Out No The dipole derivatives.




DIPOLE_MOMENT

Argument Type Intent Optional Purpose
DIPOLE Real(1:3) Out Yes The dipole moment.
PRINT Logical In Yes A print flag.




Stability

Stable.



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