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.
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 |
None.
There are three public subroutines in this module.
Subroutine | Purpose |
---|---|
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. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
CHARGES | Real(1:NATOMS) | Out | Yes | The atomic charges. |
Logical | In | Yes | A print flag. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
DMUDR | Real(1:3*NATOMS,1:3) | Out | No | The dipole derivatives. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
DIPOLE | Real(1:3) | Out | Yes | The dipole moment. |
Logical | In | Yes | A print flag. |
Stable.