force_env_types::force_env_type Struct Reference

wrapper to abstract the force evaluation of the various methods More...

Collaboration diagram for force_env_types::force_env_type:

List of all members.

Private Attributes
INTEGER	id_nr
INTEGER	ref_count
INTEGER	in_use
INTEGER	method_name_id
REAL(KIND=dp)	additional_potential
TYPE(fist_environment_type), pointer	fist_env
TYPE(meta_env_type), pointer	meta_env
TYPE(fp_type), pointer	fp_env
TYPE(qs_environment_type), pointer	qs_env
TYPE(eip_environment_type), pointer	eip_env
TYPE(cp_subsys_type), pointer	subsys
TYPE(global_environment_type), pointer	globenv
TYPE(cp_para_env_type), pointer	para_env
TYPE(force_env_p_type), dimension(:), pointer	sub_force_env
TYPE(qmmm_env_qm_type), pointer	qmmm_env
TYPE(virial_type), pointer	virial
TYPE(ep_env_type), pointer	ep_env
TYPE(mixed_environment_type), pointer	mixed_env
TYPE(section_vals_type), pointer	force_env_section
TYPE(section_vals_type), pointer	root_section
TYPE(cpot_type), pointer	cpot_env
TYPE(atprop_type), pointer	atprop_env
TYPE(cp_result_type), pointer	results

---

Detailed Description

wrapper to abstract the force evaluation of the various methods

Parameters:

id_nr	identification number
ref_count	reference count (see doc/ReferenceCounting.html)
in_use	which method is in use
fist_env	the fist environment (allocated only if fist is in use)
qs_env	qs_env (activated only if quickstep is in use)
globenv	the globenv to have the input that generated this force_env
para_env	the parallel environment that contains all the parallel environment of the fragments
meta_env	the metadynamics environment, allocated if there is metadynamics
fp_env	the flexible partitioning environment read-only attributes (get them *only* through force_env_get):
subsys	the fragments that build up the actual system.
ep_env	environment for an ep calculation
cell	the cell of the actual system

Note:

as always direct manipulation of these attributes can have very bad effects. In this case it can be quite bad and the variables might not be up to date. You are warned, use only the get method...

History

04.2003 created [fawzi] 07.2003 tried to adapt to multiple mpi groups

Author:

fawzi

Definition at line 153 of file force_env_types.f90.

---

Member Data Documentation

REAL ( KIND=dp ) force_env_types::force_env_type::additional_potential [private]

Definition at line 155 of file force_env_types.f90.

TYPE ( atprop_type),pointer force_env_types::force_env_type::atprop_env [private]

Definition at line 172 of file force_env_types.f90.

TYPE ( cpot_type),pointer force_env_types::force_env_type::cpot_env [private]

Definition at line 171 of file force_env_types.f90.

TYPE ( eip_environment_type ),pointer force_env_types::force_env_type::eip_env [private]

Definition at line 160 of file force_env_types.f90.

TYPE ( ep_env_type ),pointer force_env_types::force_env_type::ep_env [private]

Definition at line 167 of file force_env_types.f90.

TYPE ( fist_environment_type ),pointer force_env_types::force_env_type::fist_env [private]

Definition at line 156 of file force_env_types.f90.

TYPE ( section_vals_type),pointer force_env_types::force_env_type::force_env_section [private]

Definition at line 169 of file force_env_types.f90.

TYPE ( fp_type ),pointer force_env_types::force_env_type::fp_env [private]

Definition at line 158 of file force_env_types.f90.

TYPE ( global_environment_type ),pointer force_env_types::force_env_type::globenv [private]

Definition at line 162 of file force_env_types.f90.

INTEGER force_env_types::force_env_type::id_nr [private]

Definition at line 154 of file force_env_types.f90.

INTEGER force_env_types::force_env_type::in_use [private]

Definition at line 154 of file force_env_types.f90.

TYPE ( meta_env_type ),pointer force_env_types::force_env_type::meta_env [private]

Definition at line 157 of file force_env_types.f90.

INTEGER force_env_types::force_env_type::method_name_id [private]

Definition at line 154 of file force_env_types.f90.

TYPE ( mixed_environment_type ),pointer force_env_types::force_env_type::mixed_env [private]

Definition at line 168 of file force_env_types.f90.

TYPE ( cp_para_env_type ),pointer force_env_types::force_env_type::para_env [private]

Definition at line 163 of file force_env_types.f90.

TYPE ( qmmm_env_qm_type ),pointer force_env_types::force_env_type::qmmm_env [private]

Definition at line 165 of file force_env_types.f90.

TYPE ( qs_environment_type ),pointer force_env_types::force_env_type::qs_env [private]

Definition at line 159 of file force_env_types.f90.

INTEGER force_env_types::force_env_type::ref_count [private]

Definition at line 154 of file force_env_types.f90.

TYPE ( cp_result_type),pointer force_env_types::force_env_type::results [private]

Definition at line 173 of file force_env_types.f90.

TYPE ( section_vals_type),pointer force_env_types::force_env_type::root_section [private]

Definition at line 170 of file force_env_types.f90.

TYPE ( force_env_p_type ),dimension(:),pointer force_env_types::force_env_type::sub_force_env [private]

Definition at line 164 of file force_env_types.f90.

TYPE ( cp_subsys_type ),pointer force_env_types::force_env_type::subsys [private]

Definition at line 161 of file force_env_types.f90.

TYPE ( virial_type ),pointer force_env_types::force_env_type::virial [private]

Definition at line 166 of file force_env_types.f90.

---

The documentation for this struct was generated from the following file:

• force_env_types.f90