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![\begin{boxedminipage}{\textwidth}
\begin{verbatim}f = fire_minim(x,mass,func...
...tol,max_steps,hook, &
[hook_print_interval])\end{verbatim}
\end{boxedminipage}](img692.png)
FIRE MD minimizer from Bitzek et al., Phys. Rev. Lett. 97 170201.
Beware, this algorithm is patent pending in the US.
- x -- real(dp), intent(inout), dimension(:)
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- mass -- real(dp), intent(in)
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- dt0 -- real(dp), intent(in)
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- tol -- real(dp), intent(in)
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- max_steps -- integer, intent(in)
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- hook_print_interval -- integer, optional
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- Function func(x) -- real(dp)
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- x -- real(dp), dimension(:)
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- Function dfunc(x) -- real(dp), dimension(size(x))
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- x -- real(dp), dimension(:)
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- Subroutine hook(x,dx,E,done,do_print)
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- x -- real(dp), dimension(:)
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- dx -- real(dp), dimension(:)
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- E -- real(dp)
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- done -- logical
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- do_print -- logical, optional
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- Return value --
integer
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n_minim function
gabor
2009-06-30