particle_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	particle_methods
	Define methods related to particle_type.

Functions/Subroutines
subroutine, public	particle_methods::get_particle_set (particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)
	Get the components of a particle set.
subroutine, public	particle_methods::write_particle_coordinates (particle_set, iunit, output_format, content, title, cell, array, unit_conv, charge_occup, charge_beta, charge_extended, print_kind)
	Should be able to write a few formats e.g. xmol, and some binary format (dcd) some format can be used for x,v,f.
subroutine, public	particle_methods::write_fist_particle_coordinates (particle_set, subsys_section, charges)
	Write the atomic coordinates to the output unit.
subroutine, public	particle_methods::write_qs_particle_coordinates (particle_set, qs_kind_set, subsys_section, label)
	Write the atomic coordinates to the output unit.
subroutine, public	particle_methods::write_particle_distances (particle_set, cell, subsys_section)
	Write the matrix of the particle distances to the output unit.
subroutine, public	particle_methods::write_particle_matrix (matrix, particle_set, iw, el_per_part, ilist, parts_per_line)
	...
subroutine, public	particle_methods::write_structure_data (particle_set, cell, input_section)
	Write structure data requested by a separate structure data input section to the output unit. input_section can be either motion_section or subsys_section.