 |
(git:66ce584)
|
|
(git:66ce584)
|
Define methods related to particle_type. More...
Functions/Subroutines | |
| subroutine, public | get_particle_set (particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis, ncgf) |
| Get the components of a particle set. | |
| subroutine, public | 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 | write_fist_particle_coordinates (particle_set, subsys_section, charges) |
| Write the atomic coordinates to the output unit. | |
| subroutine, public | write_qs_particle_coordinates (particle_set, qs_kind_set, subsys_section, label) |
| Write the atomic coordinates to the output unit. | |
| subroutine, public | write_particle_distances (particle_set, cell, subsys_section) |
| Write the matrix of the particle distances to the output unit. | |
| subroutine, public | write_particle_matrix (matrix, particle_set, iw, el_per_part, ilist, parts_per_line) |
| ... | |
| subroutine, public | 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. | |
| subroutine, public | write_final_structure (particle_set, cell, input_section, conv, keep_angles, keep_symmetry, keep_volume, gopt_env_label, constraint_label) |
| Write the final geometry and cell information to files. | |
Define methods related to particle_type.
| subroutine, public particle_methods::get_particle_set | ( | type(particle_type), dimension(:), pointer | particle_set, |
| type(qs_kind_type), dimension(:), pointer | qs_kind_set, | ||
| integer, dimension(:), intent(inout), optional | first_sgf, | ||
| integer, dimension(:), intent(inout), optional | last_sgf, | ||
| integer, dimension(:), intent(inout), optional | nsgf, | ||
| integer, dimension(:), intent(inout), optional | nmao, | ||
| type(gto_basis_set_p_type), dimension(:), optional | basis, | ||
| integer, dimension(:), intent(inout), optional | ncgf ) |
Get the components of a particle set.
| particle_set | ... |
| qs_kind_set | ... |
| first_sgf | ... |
| last_sgf | ... |
| nsgf | ... |
| nmao | ... |
| basis | ... |
| ncgf | ... |
Definition at line 121 of file particle_methods.F.
| subroutine, public particle_methods::write_particle_coordinates | ( | type(particle_type), dimension(:), pointer | particle_set, |
| integer | iunit, | ||
| integer | output_format, | ||
| character(len=*) | content, | ||
| character(len=*) | title, | ||
| type(cell_type), optional, pointer | cell, | ||
| real(kind=dp), dimension(:), intent(in), optional | array, | ||
| real(kind=dp), intent(in), optional | unit_conv, | ||
| logical, intent(in), optional | charge_occup, | ||
| logical, intent(in), optional | charge_beta, | ||
| logical, intent(in), optional | charge_extended, | ||
| logical, intent(in), optional | 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.
FORMAT CONTENT UNITS x, v, f XMOL POS, VEL, FORCE, POS_VEL, POS_VEL_FORCE Angstrom, a.u., a.u.
| particle_set | ... |
| iunit | ... |
| output_format | ... |
| content | ... |
| title | ... |
| cell | ... |
| array | ... |
| unit_conv | ... |
| charge_occup | ... |
| charge_beta | ... |
| charge_extended | ... |
| print_kind | ... |
Definition at line 224 of file particle_methods.F.
| subroutine, public particle_methods::write_fist_particle_coordinates | ( | type(particle_type), dimension(:), pointer | particle_set, |
| type(section_vals_type), pointer | subsys_section, | ||
| real(kind=dp), dimension(:), optional | charges ) |
Write the atomic coordinates to the output unit.
| particle_set | ... |
| subsys_section | ... |
| charges | ... |
Definition at line 528 of file particle_methods.F.
| subroutine, public particle_methods::write_qs_particle_coordinates | ( | type(particle_type), dimension(:), pointer | particle_set, |
| type(qs_kind_type), dimension(:), pointer | qs_kind_set, | ||
| type(section_vals_type), pointer | subsys_section, | ||
| character(len=*), intent(in) | label ) |
Write the atomic coordinates to the output unit.
| particle_set | ... |
| qs_kind_set | ... |
| subsys_section | ... |
| label | ... |
Definition at line 590 of file particle_methods.F.
| subroutine, public particle_methods::write_particle_distances | ( | type(particle_type), dimension(:), pointer | particle_set, |
| type(cell_type), pointer | cell, | ||
| type(section_vals_type), pointer | subsys_section ) |
Write the matrix of the particle distances to the output unit.
| particle_set | ... |
| cell | ... |
| subsys_section | ... |
Definition at line 650 of file particle_methods.F.
| subroutine, public particle_methods::write_particle_matrix | ( | real(kind=dp), dimension(:, :) | matrix, |
| type(particle_type), dimension(:), pointer | particle_set, | ||
| integer, intent(in) | iw, | ||
| integer, intent(in), optional | el_per_part, | ||
| integer, dimension(:), optional, pointer | ilist, | ||
| integer, intent(in), optional | parts_per_line ) |
...
| matrix | ... |
| particle_set | ... |
| iw | ... |
| el_per_part | ... |
| Ilist | ... |
| parts_per_line | : number of particle columns to be printed in one line |
Definition at line 760 of file particle_methods.F.
| subroutine, public particle_methods::write_structure_data | ( | type(particle_type), dimension(:), pointer | particle_set, |
| type(cell_type), pointer | cell, | ||
| type(section_vals_type), pointer | 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.
| particle_set | ... |
| cell | ... |
| input_section | ... |
Definition at line 830 of file particle_methods.F.
| subroutine, public particle_methods::write_final_structure | ( | type(particle_type), dimension(:), pointer | particle_set, |
| type(cell_type), intent(in), pointer | cell, | ||
| type(section_vals_type), intent(in), pointer | input_section, | ||
| logical, intent(in) | conv, | ||
| logical, intent(in) | keep_angles, | ||
| logical, intent(in) | keep_symmetry, | ||
| logical, intent(in) | keep_volume, | ||
| character(len=default_string_length), intent(in) | gopt_env_label, | ||
| character(len=4), intent(in) | constraint_label ) |
Write the final geometry and cell information to files.
| particle_set | pointer to particles with atm_name, element_symbol and position |
| cell | pointer to cell with abc, angle_alpha, angle_beta, angle_gamma and deth |
| input_section | pointer to motion_section which has PRINTFINAL_STRUCTURE |
| conv | flag for whether convergence is achieved or not in optimization |
| keep_angles | flag for whether cell optimization keeps initial angles |
| keep_symmetry | flag for whether cell optimization keeps initial symmetry |
| keep_volume | flag for whether cell optimization keeps initial volume |
| gopt_env_label | the geometry optimization label "GEO_OPT", "CELL_OPT", ... |
| constraint_label | label for directions with constraint in cell optimization |
History 04.2026 - Created as write_final_cif 05.2026 - Generalized to write_final_structure and enable extxyz 06.2026 - Adopted write_particle_coordinates for handling kind in extxyz
Definition at line 1085 of file particle_methods.F.
1.15.0