interaction Module Reference

Lennard-Jones potential definition. More...

Data Types
type	lj_params_t

Functions/Subroutines
subroutine	lj_params_init (this, epsilon, sigma, cut, shift)
pure double precision function, dimension(3), public	lj_force (d, r_sq, epsilon, sigma)
pure double precision function, dimension(3), public	lj_force_9_6 (d, r_sq, epsilon, sigma)
pure double precision function, public	lj_force_9_3 (z, z_sq, epsilon, sigma)
pure elemental double precision function, public	lj_energy (r_sq, epsilon, sigma, cut_energy)
pure double precision function, public	lj_energy_9_6 (r_sq, epsilon, sigma)
pure double precision function, public	lj_energy_9_3 (z_sq, epsilon, sigma)

Detailed Description

Lennard-Jones potential definition.

This module defines the derived type lj_params_t to hold the parameters for Lennard-Jones (LJ) potentials and the energy and force computations.

Function/Subroutine Documentation

lj_energy()

pure elemental double precision function, public interaction::lj_energy	(	double precision, intent(in)	r_sq,
		double precision, intent(in)	epsilon,
		double precision, intent(in)	sigma,
		double precision, intent(in)	cut_energy
	)

Definition at line 127 of file interaction.f90.

lj_energy_9_3()

pure double precision function, public interaction::lj_energy_9_3	(	double precision, intent(in)	z_sq,
		double precision, intent(in)	epsilon,
		double precision, intent(in)	sigma
	)

Definition at line 152 of file interaction.f90.

lj_energy_9_6()

pure double precision function, public interaction::lj_energy_9_6	(	double precision, intent(in)	r_sq,
		double precision, intent(in)	epsilon,
		double precision, intent(in)	sigma
	)

Definition at line 139 of file interaction.f90.

lj_force()

pure double precision function, dimension(3), public interaction::lj_force	(	double precision, dimension(3), intent(in)	d,
		double precision, intent(in)	r_sq,
		double precision, intent(in)	epsilon,
		double precision, intent(in)	sigma
	)

Definition at line 84 of file interaction.f90.

lj_force_9_3()

pure double precision function, public interaction::lj_force_9_3	(	double precision, intent(in)	z,
		double precision, intent(in)	z_sq,
		double precision, intent(in)	epsilon,
		double precision, intent(in)	sigma
	)

Definition at line 115 of file interaction.f90.

lj_force_9_6()

pure double precision function, dimension(3), public interaction::lj_force_9_6	(	double precision, dimension(3), intent(in)	d,
		double precision, intent(in)	r_sq,
		double precision, intent(in)	epsilon,
		double precision, intent(in)	sigma
	)

Definition at line 100 of file interaction.f90.

lj_params_init()

subroutine interaction::lj_params_init ( class(lj_params_t), intent(out)  this, double precision, dimension(:,:), intent(in)  epsilon, double precision, dimension(:,:), intent(in)  sigma, double precision, dimension(:,:), intent(in)  cut, double precision, dimension(:), intent(in), optional  shift  )

private

Definition at line 39 of file interaction.f90.