Documentation for module particle_methods

Define methods related to particle_type

source: particle_methods.F
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public Subroutines/Functions:

Get the components of a particle set.
Write the atomic coordinates to the output unit.
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
Write the matrix of the particle distances to the output unit.
...
Write the atomic coordinates to the output unit.
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.

SUBROUTINEget_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)

Get the components of a particle set.

Arguments:
POINTER
:: particle_set(:) ...
POINTER
:: qs_kind_set(:) ...
INTEGER,
INTENT(inout),
OPTIONAL
:: first_sgf(:) ...
INTEGER,
INTENT(inout),
OPTIONAL
:: last_sgf(:) ...
INTEGER,
INTENT(inout),
OPTIONAL
:: nsgf(:) ...
INTEGER,
INTENT(inout),
OPTIONAL
:: nmao(:) ...
OPTIONAL, POINTER
:: basis(:) ...

SUBROUTINEwrite_fist_particle_coordinates(particle_set, subsys_section, charges)

Write the atomic coordinates to the output unit.

Arguments:
POINTER
:: particle_set(:) ...
POINTER
:: subsys_section ...
REAL(dp),
POINTER
:: charges(:) ...

SUBROUTINEwrite_particle_coordinates(particle_set, iunit, output_format, content, title, cell, array, unit_conv, charge_occup, charge_beta, charge_extended)

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

Arguments:
POINTER
:: particle_set(:) ...
INTEGER
:: iunit ...
INTEGER
:: output_format ...
CHARACTER(*)
:: content ...
CHARACTER(*)
:: title ...
TYPE(cell_type),
OPTIONAL, POINTER
:: cell ...
REAL(dp),
INTENT(in),
OPTIONAL
:: array(:) ...
REAL(dp),
INTENT(in),
OPTIONAL
:: unit_conv ...
LOGICAL,
INTENT(in),
OPTIONAL
:: charge_occup ...
LOGICAL,
INTENT(in),
OPTIONAL
:: charge_beta ...
LOGICAL,
INTENT(in),
OPTIONAL
:: charge_extended ...

SUBROUTINEwrite_particle_distances(particle_set, cell, subsys_section)

Write the matrix of the particle distances to the output unit.

Arguments:
POINTER
:: particle_set(:) ...
TYPE(cell_type),
POINTER
:: cell ...
POINTER
:: subsys_section ...

SUBROUTINEwrite_particle_matrix(matrix, particle_set, iw, el_per_part, ilist, parts_per_line)

...

Arguments:
REAL(dp)
:: matrix(:,:) ...
POINTER
:: particle_set(:) ...
INTEGER,
INTENT(in)
:: iw ...
INTEGER,
INTENT(in),
OPTIONAL
:: el_per_part ...
INTEGER,
OPTIONAL, POINTER
:: ilist(:) ...
INTEGER,
INTENT(in),
OPTIONAL
:: parts_per_line number of particle columns to be printed in one line

SUBROUTINEwrite_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label)

Write the atomic coordinates to the output unit.

Arguments:
POINTER
:: particle_set(:) ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: subsys_section ...
CHARACTER(*),
INTENT(in)
:: label ...

SUBROUTINEwrite_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.

Arguments:
POINTER
:: particle_set(:) ...
TYPE(cell_type),
POINTER
:: cell ...
POINTER
:: input_section ...