#include "cp_common_uses.h"
Include dependency graph for force_fields_util.f90:
Go to the source code of this file.
Namespaces | |
| namespace | force_fields_util |
Functions | |
| subroutine, public | force_fields_util::force_field_pack (particle_set, atomic_kind_set, molecule_kind_set, molecule_set, ewald_env, fist_nonbond_env, ff_type, root_section, qmmm, qmmm_env, mm_section, subsys_section, shell_particle_set, core_particle_set, cell, error) |
| Pack in all the information needed for the force_field. | |
| subroutine | force_fields_util::release_FF_missing_par (fatal, ignore_fatal, array, output_unit, iw, error) |
| Store informations on possible missing ForceFields parameters. | |
| subroutine, public | force_fields_util::force_field_qeff_output (particle_set, molecule_kind_set, molecule_set, mm_section, charges, error) |
| Compute the total qeff charges for each molecule kind and total system. | |
| subroutine, public | force_fields_util::clean_intra_force_kind (molecule_kind_set, mm_section, error) |
| Removes UNSET force field types. | |
| subroutine, public | force_fields_util::get_generic_info (gen_section, func_name, xfunction, parameters, values, var_values, size_variables, i_rep_sec, input_variables, error) |
| Reads from the input structure all information for generic functions. | |
Variables | |
| CHARACTER(len=*), parameter, private | force_fields_util::moduleN = 'force_fields_util' |
