voronoi_interface Module Reference

Interface for Voronoi Integration and output of BQB files. More...

Functions/Subroutines
subroutine, public	entry_voronoi_or_bqb (do_voro, do_bqb, input_voro, input_bqb, unit_voro, qs_env, rspace_pw)
	Does a Voronoi integration of density or stores the density to compressed BQB format.
subroutine, public	finalize_libvori ()
	Call libvori's finalize if support is compiled in.

Detailed Description

Interface for Voronoi Integration and output of BQB files.

History

11/2020 created [mbrehm]

Author

Martin Brehm

Function/Subroutine Documentation

entry_voronoi_or_bqb()

subroutine, public voronoi_interface::entry_voronoi_or_bqb	(	integer	do_voro,
		integer	do_bqb,
		type(section_vals_type), pointer	input_voro,
		type(section_vals_type), pointer	input_bqb,
		integer, intent(in)	unit_voro,
		type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type)	rspace_pw
	)

Does a Voronoi integration of density or stores the density to compressed BQB format.

Parameters

do_voro	whether a Voronoi integration shall be performed
do_bqb	whether the density shall be written to compressed BQB format
input_voro	the input section for Voronoi integration
input_bqb	the input section for the BQB compression
unit_voro	the output unit number for the Voronoi integration results
qs_env	the qs_env where to calculate the charges
rspace_pw	the grid with the real-space electron density to integrate/compress

Author

Martin Brehm

Definition at line 314 of file voronoi_interface.F.

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finalize_libvori()

subroutine, public voronoi_interface::finalize_libvori

Call libvori's finalize if support is compiled in.

Definition at line 812 of file voronoi_interface.F.

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