(git:e7e05ae)
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#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. More... | |
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. More... | |
subroutine, public | particle_methods::write_fist_particle_coordinates (particle_set, subsys_section, charges) |
Write the atomic coordinates to the output unit. More... | |
subroutine, public | particle_methods::write_qs_particle_coordinates (particle_set, qs_kind_set, subsys_section, label) |
Write the atomic coordinates to the output unit. More... | |
subroutine, public | particle_methods::write_particle_distances (particle_set, cell, subsys_section) |
Write the matrix of the particle distances to the output unit. More... | |
subroutine, public | particle_methods::write_particle_matrix (matrix, particle_set, iw, el_per_part, Ilist, parts_per_line) |
... More... | |
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. More... | |