Documentation for module md_util

Utilities for Molecular Dynamics

source: md_util.F
Loading...

public Subroutines/Functions:

collects the part of the MD that, basically, does the output
read eigenvalues and eigenvectors of Hessian from vibrational analysis results, for use of initialising MD simulations. Expects to read an unformatted binary file

SUBROUTINEmd_output(md_env, md_section, root_section, forced_io)

collects the part of the MD that, basically, does the output

Arguments:
POINTER
:: md_env ...
POINTER
:: md_section ...
POINTER
:: root_section ...
LOGICAL,
INTENT(in)
:: forced_io ...

SUBROUTINEread_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

Arguments:
POINTER
:: md_section input section object containing MD subsections and keywords. This should provide the filename to read vib analysis eigenvalues and eigenvectors. If the filename is not explicitly specified by the user in the input, then it will use the default CARTESIAN_EIGS print key filename defined in the vibrational analysis input section as the filename.
POINTER
:: vib_section input section object containing vibrational analysis subsections and keywords
POINTER
:: para_env cp2k mpi environment object, needed for IO in parallel computations
INTEGER,
INTENT(out)
:: dof outputs the total number of eigenvalues (no. degrees of freedom) read from the file
REAL(dp),
INTENT(out)
:: eigenvalues(:) outputs the eigenvalues (Cartesian frequencies) read from the file
REAL(dp),
INTENT(out)
:: eigenvectors(:,:) outputs the corresponding eigenvectors read from the file