md_util Module Reference

Utilities for Molecular Dynamics. More...

Functions/Subroutines
subroutine, public	md_output (md_env, md_section, root_section, forced_io)
	collects the part of the MD that, basically, does the output
subroutine, public	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

Detailed Description

Utilities for Molecular Dynamics.

Author

Teodoro Laino [tlaino] - University of Zurich - 09.2007

Function/Subroutine Documentation

md_output()

subroutine, public md_util::md_output	(	type(md_environment_type), pointer	md_env,
		type(section_vals_type), pointer	md_section,
		type(section_vals_type), pointer	root_section,
		logical, intent(in)	forced_io
	)

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

Parameters

md_env	...
md_section	...
root_section	...
forced_io	...

History

03.2006 created [Joost VandeVondele]

Definition at line 52 of file md_util.F.

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read_vib_eigs_unformatted()

subroutine, public md_util::read_vib_eigs_unformatted	(	type(section_vals_type), pointer	md_section,
		type(section_vals_type), pointer	vib_section,
		type(mp_para_env_type), pointer	para_env,
		integer, intent(out)	dof,
		real(kind=dp), dimension(:), intent(out)	eigenvalues,
		real(kind=dp), dimension(:, :), intent(out)	eigenvectors
	)

read eigenvalues and eigenvectors of Hessian from vibrational analysis results, for use of initialising MD simulations. Expects to read an unformatted binary file

Parameters

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.
vib_section	: input section object containing vibrational analysis subsections and keywords
para_env	: cp2k mpi environment object, needed for IO in parallel computations
dof	: outputs the total number of eigenvalues (no. degrees of freedom) read from the file
eigenvalues	: outputs the eigenvalues (Cartesian frequencies) read from the file
eigenvectors	: outputs the corresponding eigenvectors read from the file

Author

Lianheng Tong, lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 94 of file md_util.F.

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