Documentation for module cp_subsys_methods

Initialize a small environment for a particular calculation

source: cp_subsys_methods.F
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public Subroutines/Functions:

Creates allocates and fills subsys from given input.
updates the molecule information of the given subsys

SUBROUTINEcp_subsys_create(subsys, para_env, root_section, force_env_section, subsys_section, use_motion_section, qmmm, qmmm_env, exclusions)

Creates allocates and fills subsys from given input.

Arguments:
POINTER
:: subsys ...
POINTER
:: para_env ...
POINTER
:: root_section ...
OPTIONAL, POINTER
:: force_env_section ...
OPTIONAL, POINTER
:: subsys_section ...
LOGICAL,
INTENT(in),
OPTIONAL
:: use_motion_section ...
LOGICAL,
OPTIONAL
:: qmmm ...
OPTIONAL, POINTER
:: qmmm_env ...
OPTIONAL, POINTER
:: exclusions(:) ...

SUBROUTINEcreate_small_subsys(small_subsys, big_subsys, small_cell, small_para_env, sub_atom_index, sub_atom_kind_name, para_env, force_env_section, subsys_section, ignore_outside_box)

updates the molecule information of the given subsys

Arguments:
POINTER
:: small_subsys the subsys to create
POINTER
:: big_subsys the superset of small_subsys
TYPE(cell_type),
POINTER
:: small_cell ...
POINTER
:: small_para_env the parallel environment for the new (small) subsys
INTEGER,
INTENT(in)
:: sub_atom_index(:) indexes of the atoms that should be in small_subsys
INTENT(in)
:: sub_atom_kind_name(:) ...
POINTER
:: para_env ...
POINTER
:: force_env_section ...
POINTER
:: subsys_section ...
LOGICAL,
INTENT(in),
OPTIONAL
:: ignore_outside_box ...