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Subroutine thermalize_bond


\begin{boxedminipage}{\textwidth} \begin{verbatim}call thermalize_bond(this,i,j,T)\end{verbatim} \end{boxedminipage}

When a constraint is released as a molecule drifts into the quantum region the new, unconstrained degree of freedom has zero temperature. This routine adds velocities in the directions between atoms which make up two body constraints at a specified temperature

this -- type(DynamicalSystem), intent(inout)

The dynamical system

i, j -- integer, intent(in)

The two atoms

T -- real(dp), intent(in)

Temperature

quantum_to_constrained subroutine
gabor 2009-06-30