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module | md_util |
| Utilities for Molecular Dynamics.
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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 More...
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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 More...
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