Generate the atomic neighbor lists for FIST. More...
Classes | |
| struct | local_atoms_type |
Functions | |
| subroutine, public | build_fist_neighbor_lists (atomic_kind_set, particle_set, local_particles, cell, r_max, r_minsq, ei_scale14, vdw_scale14, nonbonded, para_env, build_from_scratch, geo_check, mm_section, full_nl, exclusions, error) |
| subroutine | build_neighbor_lists (nonbonded, particle_set, atom, cell, print_subcell_grid, output_unit, r_max, r_minsq, ei_scale14, vdw_scale14, geo_check, name, skip_kind, full_nl, exclusions, error) |
| subroutine | write_neighbor_lists (nonbonded, particle_set, cell, para_env, output_unit, name, unit_str, error) |
| Write a set of neighbor lists to the output unit. | |
| subroutine | sort_neighbor_lists (nonbonded, nkinds, error) |
| Sort the generated neighbor list according the kind. | |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'fist_neighbor_lists' |
Detailed Description
Generate the atomic neighbor lists for FIST.
- History
- build and update merged (11.02.2005,MK)
- bug fix for PERIODIC NONE (24.02.06,MK)
- Major rewriting (light memory neighbor lists): teo and joost (05.2006)
- Completely new algorithm for the neighbor lists (faster and memory lighter) (Teo 08.2006)
Function Documentation
| subroutine,public fist_neighbor_lists::build_fist_neighbor_lists | ( | TYPE(atomic_kind_type),dimension(:),pointer | atomic_kind_set, |
| TYPE(particle_type),dimension(:),pointer | particle_set, | ||
| TYPE(distribution_1d_type),optional,pointer | local_particles, | ||
| TYPE(cell_type),pointer | cell, | ||
| REAL(dp),dimension(:, :),intent(in) | r_max, | ||
| REAL(dp),dimension(:, :),intent(in) | r_minsq, | ||
| REAL(KIND=DP),intent(in) | ei_scale14, | ||
| REAL(KIND=DP),intent(in) | vdw_scale14, | ||
| TYPE(fist_neighbor_type),pointer | nonbonded, | ||
| TYPE(cp_para_env_type),pointer | para_env, | ||
| LOGICAL,intent(in) | build_from_scratch, | ||
| LOGICAL,intent(in) | geo_check, | ||
| TYPE(section_vals_type),pointer | mm_section, | ||
| LOGICAL,dimension(:, :),optional,pointer | full_nl, | ||
| TYPE(exclusion_type),dimension(:),optional | exclusions, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
- Parameters:
-
error variable to control error logging, stopping,... see module cp_error_handling
- History
- 08.2006 created [tlaino]
Definition at line 85 of file fist_neighbor_lists.f90.
References build_neighbor_lists(), cell, cp_output_handling::cp_p_file, CPPostcondition, error, local_particles, qmmm_ff_fist::qmmm_ff_precond_only_qm(), sort_neighbor_lists(), timings::timeset(), and write_neighbor_lists().
Referenced by fist_neighbor_list_control::list_control(), qmmm_force_mixing::make_neighbor_list(), and topology_generate_util::topology_generate_bond().
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| subroutine fist_neighbor_lists::build_neighbor_lists | ( | TYPE(fist_neighbor_type),pointer | nonbonded, |
| TYPE(particle_type),dimension(:),pointer | particle_set, | ||
| TYPE(local_atoms_type),dimension(:),intent(in) | atom, | ||
| TYPE(cell_type),pointer | cell, | ||
| LOGICAL,intent(in) | print_subcell_grid, | ||
| INTEGER,intent(in) | output_unit, | ||
| REAL(dp),dimension(:, :),intent(in) | r_max, | ||
| REAL(dp),dimension(:, :),intent(in) | r_minsq, | ||
| REAL(KIND=dp),intent(in) | ei_scale14, | ||
| REAL(KIND=dp),intent(in) | vdw_scale14, | ||
| LOGICAL,intent(in) | geo_check, | ||
| CHARACTER(LEN=*),intent(in) | name, | ||
| LOGICAL,dimension(:),pointer | skip_kind, | ||
| LOGICAL,dimension(:, :),pointer | full_nl, | ||
| TYPE(exclusion_type),dimension(:),optional | exclusions, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
- Parameters:
-
error variable to control error logging, stopping,... see module cp_error_handling
- History
- 08.2006 created [tlaino]
Definition at line 268 of file fist_neighbor_lists.f90.
References subcell_types::allocate_subcell(), CPPostcondition, error, fist_neighbor_list_types::fist_neighbor_add(), termination::stop_program(), and timings::timeset().
Referenced by build_fist_neighbor_lists().
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| subroutine fist_neighbor_lists::sort_neighbor_lists | ( | TYPE(fist_neighbor_type),pointer | nonbonded, |
| INTEGER,intent(in) | nkinds, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Sort the generated neighbor list according the kind.
- Parameters:
-
error variable to control error logging, stopping,... see module cp_error_handling
- History
- 09.2007 created [tlaino] University of Zurich - Reducing memory usage for the FIST neighbor lists
Definition at line 747 of file fist_neighbor_lists.f90.
References CPPostcondition, and timings::timeset().
Referenced by build_fist_neighbor_lists().
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| subroutine fist_neighbor_lists::write_neighbor_lists | ( | TYPE(fist_neighbor_type),pointer | nonbonded, |
| TYPE(particle_type),dimension(:),pointer | particle_set, | ||
| TYPE(cell_type),pointer | cell, | ||
| TYPE(cp_para_env_type),pointer | para_env, | ||
| INTEGER,intent(in) | output_unit, | ||
| CHARACTER(LEN=*),intent(in) | name, | ||
| CHARACTER(LEN=*),intent(in) | unit_str, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Write a set of neighbor lists to the output unit.
- Parameters:
-
error variable to control error logging, stopping,... see module cp_error_handling
- History
- 08.2006 created [tlaino]
Definition at line 658 of file fist_neighbor_lists.f90.
References string_utilities::compress(), cp_units::cp_unit_from_cp2k(), error, and mathlib::matvec_3x3().
Referenced by build_fist_neighbor_lists().
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Variable Documentation
| CHARACTER(len=*),parameter,private fist_neighbor_lists::moduleN = 'fist_neighbor_lists' |
Definition at line 66 of file fist_neighbor_lists.f90.
