RMPCDMD
Data Types | Functions/Subroutines
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.