force_env_types::force_env_type Type Reference

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

Data Fields
integer	ref_count = 0
integer	in_use = 0
integer	method_name_id = 0
real(kind=dp)	additional_potential = 0.0_dp
type(fist_environment_type), pointer	fist_env => NULL()
type(meta_env_type), pointer	meta_env => NULL()
type(fp_type), pointer	fp_env => NULL()
type(qs_environment_type), pointer	qs_env => NULL()
type(eip_environment_type), pointer	eip_env => NULL()
type(pwdft_environment_type), pointer	pwdft_env => NULL()
type(global_environment_type), pointer	globenv => NULL()
type(mp_para_env_type), pointer	para_env => NULL()
type(force_env_p_type), dimension(:), pointer	sub_force_env => NULL()
type(qmmm_env_type), pointer	qmmm_env => NULL()
type(qmmmx_env_type), pointer	qmmmx_env => NULL()
type(mixed_environment_type), pointer	mixed_env => NULL()
type(nnp_type), pointer	nnp_env => NULL()
type(embed_env_type), pointer	embed_env => NULL()
type(section_vals_type), pointer	force_env_section => NULL()
type(section_vals_type), pointer	root_section => NULL()

Detailed Description

wrapper to abstract the force evaluation of the various methods

Parameters

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.
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 139 of file force_env_types.F.

Field Documentation

ref_count

integer force_env_types::force_env_type::ref_count = 0

Definition at line 140 of file force_env_types.F.

in_use

integer force_env_types::force_env_type::in_use = 0

Definition at line 140 of file force_env_types.F.

method_name_id

integer force_env_types::force_env_type::method_name_id = 0

Definition at line 140 of file force_env_types.F.

additional_potential

real(kind=dp) force_env_types::force_env_type::additional_potential = 0.0_dp

Definition at line 141 of file force_env_types.F.

fist_env

type(fist_environment_type), pointer force_env_types::force_env_type::fist_env => NULL()

Definition at line 142 of file force_env_types.F.

meta_env

type(meta_env_type), pointer force_env_types::force_env_type::meta_env => NULL()

Definition at line 143 of file force_env_types.F.

fp_env

type(fp_type), pointer force_env_types::force_env_type::fp_env => NULL()

Definition at line 144 of file force_env_types.F.

qs_env

type(qs_environment_type), pointer force_env_types::force_env_type::qs_env => NULL()

Definition at line 145 of file force_env_types.F.

eip_env

type(eip_environment_type), pointer force_env_types::force_env_type::eip_env => NULL()

Definition at line 146 of file force_env_types.F.

pwdft_env

type(pwdft_environment_type), pointer force_env_types::force_env_type::pwdft_env => NULL()

Definition at line 147 of file force_env_types.F.

globenv

type(global_environment_type), pointer force_env_types::force_env_type::globenv => NULL()

Definition at line 148 of file force_env_types.F.

para_env

type(mp_para_env_type), pointer force_env_types::force_env_type::para_env => NULL()

Definition at line 149 of file force_env_types.F.

sub_force_env

type(force_env_p_type), dimension(:), pointer force_env_types::force_env_type::sub_force_env => NULL()

Definition at line 150 of file force_env_types.F.

qmmm_env

type(qmmm_env_type), pointer force_env_types::force_env_type::qmmm_env => NULL()

Definition at line 151 of file force_env_types.F.

qmmmx_env

type(qmmmx_env_type), pointer force_env_types::force_env_type::qmmmx_env => NULL()

Definition at line 152 of file force_env_types.F.

mixed_env

type(mixed_environment_type), pointer force_env_types::force_env_type::mixed_env => NULL()

Definition at line 153 of file force_env_types.F.

nnp_env

type(nnp_type), pointer force_env_types::force_env_type::nnp_env => NULL()

Definition at line 154 of file force_env_types.F.

embed_env

type(embed_env_type), pointer force_env_types::force_env_type::embed_env => NULL()

Definition at line 155 of file force_env_types.F.

force_env_section

type(section_vals_type), pointer force_env_types::force_env_type::force_env_section => NULL()

Definition at line 156 of file force_env_types.F.

root_section

type(section_vals_type), pointer force_env_types::force_env_type::root_section => NULL()

Definition at line 157 of file force_env_types.F.

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

• force_env_types.F