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Function damped_md_minim


\begin{boxedminipage}{\textwidth} \begin{verbatim}d = damped_md_minim(x,mass,func,dfunc, & damp,tol,max_change,max_steps)\end{verbatim} \end{boxedminipage}

Damped molecular dynamics minimiser. The objective function is func(x) and its gradient is dfunc(x).

x -- real(dp), dimension(:)

Starting vector

mass -- real(dp), dimension(:)

Effective masses of each degree of freedom

damp -- real(dp)

Velocity damping factor

tol -- real(dp)

Minimisation is taken to be converged when norm2(force) < tol

max_change -- real(dp)

Maximum position change per time step

max_steps -- integer

Maximum number of MD steps

Function func(x) -- real(dp)

x -- real(dp), dimension(:)

Function dfunc(x) -- real(dp), dimension(size(x))

x -- real(dp), dimension(:)

Return value -- integer

fire_minim function
gabor 2009-06-30