Documentation for module force_fields_util

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source: force_fields_util.F
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public Subroutines/Functions:

Removes UNSET force field types
Pack in all the information needed for the force_field
Compute the total qeff charges for each molecule kind and total system
Reads from the input structure all information for generic functions

SUBROUTINEclean_intra_force_kind(molecule_kind_set, mm_section)

Removes UNSET force field types

Arguments:
POINTER
:: molecule_kind_set(:) ...
POINTER
:: mm_section ...

SUBROUTINEforce_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)

Pack in all the information needed for the force_field

Arguments:
POINTER
:: particle_set(:) ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: molecule_kind_set(:) ...
POINTER
:: molecule_set(:) ...
POINTER
:: ewald_env ...
POINTER
:: fist_nonbond_env ...
INTENT(inout)
:: ff_type ...
POINTER
:: root_section ...
LOGICAL,
INTENT(in),
OPTIONAL
:: qmmm ...
OPTIONAL, POINTER
:: qmmm_env ...
POINTER
:: mm_section ...
POINTER
:: subsys_section ...
POINTER
:: shell_particle_set(:) ...
POINTER
:: core_particle_set(:) ...
TYPE(cell_type),
POINTER
:: cell ...

SUBROUTINEforce_field_qeff_output(particle_set, molecule_kind_set, molecule_set, mm_section, charges)

Compute the total qeff charges for each molecule kind and total system

Arguments:
POINTER
:: particle_set(:) ...
POINTER
:: molecule_kind_set(:) ...
POINTER
:: molecule_set(:) ...
POINTER
:: mm_section ...
REAL(dp),
POINTER
:: charges(:) ...

SUBROUTINEget_generic_info(gen_section, func_name, xfunction, parameters, values, var_values, size_variables, i_rep_sec, input_variables)

Reads from the input structure all information for generic functions

Arguments:
POINTER
:: gen_section ...
CHARACTER(*),
INTENT(in)
:: func_name ...
INTENT(out)
:: xfunction ...
POINTER
:: parameters(:) ...
REAL(dp),
POINTER
:: values(:) ...
REAL(dp),
OPTIONAL, POINTER
:: var_values(:) ...
INTEGER,
INTENT(in),
OPTIONAL
:: size_variables ...
INTEGER,
INTENT(in),
OPTIONAL
:: i_rep_sec ...
CHARACTER(*),
OPTIONAL
:: input_variables(:) ...