replica_types::replica_env_type Type Reference

keeps replicated information about the replicas More...

Data Fields
integer	ref_count = -1
integer	id_nr = -1
integer	f_env_id = -1
integer	nrep = -1
integer	ndim = -1
integer	nparticle = -1
integer	my_rep_group = -1
integer	force_dim = -1
real(kind=dp), dimension(:, :), pointer	r => NULL()
real(kind=dp), dimension(:, :), pointer	v => NULL()
real(kind=dp), dimension(:, :), pointer	f => NULL()
logical	sync_v = .FALSE.
logical	keep_wf_history = .FALSE.
character(len=default_path_length)	original_project_name = ""
type(qs_wf_history_p_type), dimension(:), pointer	wf_history => NULL()
type(cp_result_p_type), dimension(:), pointer	results => NULL()
integer, dimension(:), pointer	local_rep_indices => NULL()
integer, dimension(:), pointer	replica_owner => NULL()
integer, dimension(:), pointer	force_rank => NULL()
integer, dimension(:), pointer	inter_rep_rank => NULL()
logical, dimension(:), pointer	rep_is_local => NULL()
type(mp_para_cart_type), pointer	cart => NULL()
type(mp_para_env_type), pointer	para_env => NULL()
type(mp_para_env_type), pointer	para_env_f => NULL()
type(mp_para_env_type), pointer	para_env_inter_rep => NULL()

Detailed Description

keeps replicated information about the replicas

Parameters

ref_count	reference count
id_nr	identity number (unique or each replica_env)
nrep	number of replicas
nparticle	number of particles (usually atoms) in each replica
ndim	= 3*nparticle
f_env_id	id of the force env that will do the calculations for the replicas owned by this processor
r,v,f	positions, velocities and forces of the replicas. the indexing is as follow (idir,iat,irep)
replica_owner	which replica group number owns the replica irep
cart	2d distribution of the processors for the replicas, a column (or row if row_force was true in the rep_env_create call) work together on the same force_env (i.e. changing the row (column) you stay in the same replica), rows (columns) have different replicas
force_dim	which dimension of cart works on forces together used to be hardcoded to 1. Default is still 1, will be 2 if row_force is true in the rep_env_create call.
para_env	the global para env that contains all the replicas, this is just the cart as para_env
para_env_f	parallel environment of the underlying force environment
inter_rep_rank	mapping replica group number -> rank in para_env_inter_rep (this used to be col_rank)
para_env_inter_rep	parallel environment between replica
force_rank	mapping number of processor in force env -> rank in para_env_f (this used to be row_rank)
local_rep_indices	indices of the local replicas, starting at 1
rep_is_local	logical if specific replica is a local one.
my_rep_group	which replica group number this process belongs to (this used to be just cartmepos(2) but with transposing the cart (row_force=.true.) became cartmepos(1), and to generalize this it is now a separate variable, so one does not need to know which way the cart is mapped.)
wf_history	wavefunction history for the owned replicas
keep_wf_history	if the wavefunction history for the owned replicas should be kept

Author

fawzi

Definition at line 96 of file replica_types.F.

Field Documentation

ref_count

integer replica_types::replica_env_type::ref_count = -1

Definition at line 97 of file replica_types.F.

id_nr

integer replica_types::replica_env_type::id_nr = -1

Definition at line 97 of file replica_types.F.

f_env_id

integer replica_types::replica_env_type::f_env_id = -1

Definition at line 97 of file replica_types.F.

nrep

integer replica_types::replica_env_type::nrep = -1

Definition at line 97 of file replica_types.F.

ndim

integer replica_types::replica_env_type::ndim = -1

Definition at line 97 of file replica_types.F.

nparticle

integer replica_types::replica_env_type::nparticle = -1

Definition at line 97 of file replica_types.F.

my_rep_group

integer replica_types::replica_env_type::my_rep_group = -1

Definition at line 97 of file replica_types.F.

force_dim

integer replica_types::replica_env_type::force_dim = -1

Definition at line 97 of file replica_types.F.

r

real(kind=dp), dimension(:, :), pointer replica_types::replica_env_type::r => NULL()

Definition at line 100 of file replica_types.F.

v

real(kind=dp), dimension(:, :), pointer replica_types::replica_env_type::v => NULL()

Definition at line 100 of file replica_types.F.

f

real(kind=dp), dimension(:, :), pointer replica_types::replica_env_type::f => NULL()

Definition at line 100 of file replica_types.F.

sync_v

logical replica_types::replica_env_type::sync_v = .FALSE.

Definition at line 101 of file replica_types.F.

keep_wf_history

logical replica_types::replica_env_type::keep_wf_history = .FALSE.

Definition at line 101 of file replica_types.F.

original_project_name

character(len=default_path_length) replica_types::replica_env_type::original_project_name = ""

Definition at line 102 of file replica_types.F.

wf_history

type(qs_wf_history_p_type), dimension(:), pointer replica_types::replica_env_type::wf_history => NULL()

Definition at line 103 of file replica_types.F.

results

type(cp_result_p_type), dimension(:), pointer replica_types::replica_env_type::results => NULL()

Definition at line 104 of file replica_types.F.

local_rep_indices

integer, dimension(:), pointer replica_types::replica_env_type::local_rep_indices => NULL()

Definition at line 105 of file replica_types.F.

replica_owner

integer, dimension(:), pointer replica_types::replica_env_type::replica_owner => NULL()

Definition at line 106 of file replica_types.F.

force_rank

integer, dimension(:), pointer replica_types::replica_env_type::force_rank => NULL()

Definition at line 106 of file replica_types.F.

inter_rep_rank

integer, dimension(:), pointer replica_types::replica_env_type::inter_rep_rank => NULL()

Definition at line 106 of file replica_types.F.

rep_is_local

logical, dimension(:), pointer replica_types::replica_env_type::rep_is_local => NULL()

Definition at line 108 of file replica_types.F.

cart

type(mp_para_cart_type), pointer replica_types::replica_env_type::cart => NULL()

Definition at line 109 of file replica_types.F.

para_env

type(mp_para_env_type), pointer replica_types::replica_env_type::para_env => NULL()

Definition at line 110 of file replica_types.F.

para_env_f

type(mp_para_env_type), pointer replica_types::replica_env_type::para_env_f => NULL()

Definition at line 110 of file replica_types.F.

para_env_inter_rep

type(mp_para_env_type), pointer replica_types::replica_env_type::para_env_inter_rep => NULL()

Definition at line 110 of file replica_types.F.

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

• replica_types.F