md_util.F File Reference

#include "../base/base_uses.f90"

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Modules
module	md_util
	Utilities for Molecular Dynamics.

Functions/Subroutines
subroutine, public	md_util::update_expected_temperature (md_env)
	update_expected_temperature
subroutine, public	md_util::md_output (md_env, md_section, root_section, forced_io)
	collects the part of the MD that, basically, does the output
subroutine, public	md_util::read_vib_eigs_unformatted (md_section, vib_section, para_env, dof, eigenvalues, eigenvectors)
	read eigenvalues and eigenvectors of Hessian from vibrational analysis results, for use of initialising MD simulations. Expects to read an unformatted binary file