Parallel (sub)group environment. More...

Data Fields
logical	is_split = .FALSE.
	indicates that the global MPI communicator has been split into subgroups; if it is .FALSE. certain components of the structure (blacs_env, para_env, admm_A, and mos_occ) can still be accessed; in this case they simply point to the corresponding global variables

integer	ngroups = -1
	number of parallel groups

integer, dimension(:), allocatable	group_distribution
	group_distribution(0:ngroups-1) : a process with rank 'i' belongs to the parallel group with index 'group_distribution(i)'

type(cp_blacs_env_type), pointer	blacs_env => NULL()
	group-specific BLACS parallel environment

type(mp_para_env_type), pointer	para_env => NULL()
	group-specific MPI parallel environment

type(cp_fm_type), dimension(:), allocatable	mos_occ
	occupied MOs stored in a matrix form [nao x nmo_occ(spin)] distributed across processes in the parallel group

type(cp_fm_type), pointer	admm_a => NULL()
	group-specific copy of the ADMM A matrix 'admm_typeA'

logical	is_mgrid = .FALSE.
	indicates that a set of multi-grids has been allocated; if it is .FALSE. all the components below point to the corresponding global variables and can be accessed

type(dbcsr_distribution_type), pointer	dbcsr_dist => NULL()
	group-specific DBCSR distribution

type(distribution_2d_type), pointer	dist_2d => NULL()
	group-specific two-dimensional distribution of pairs of particles

type(pw_env_type), pointer	pw_env => NULL()
	group-specific plane wave environment

type(neighbor_list_set_p_type), dimension(:), pointer	sab_aux_fit => NULL()
	lists of neighbours in auxiliary and primary basis sets

type(neighbor_list_set_p_type), dimension(:), pointer	sab_orb => NULL()

type(task_list_type), pointer	task_list_aux_fit => NULL()
	task lists in auxiliary and primary basis sets

type(task_list_type), pointer	task_list_orb => NULL()

type(task_list_type), pointer	task_list_aux_fit_soft => NULL()
	soft task lists in auxiliary and primary basis sets

type(task_list_type), pointer	task_list_orb_soft => NULL()

type(hartree_local_type), pointer	hartree_local => NULL()
	GAPW local atomic grids.

type(local_rho_type), pointer	local_rho_set => NULL()

type(local_rho_type), pointer	local_rho_set_admm => NULL()

Detailed Description

Parallel (sub)group environment.

History

01.2017 created [Sergey Chulkov]

Definition at line 102 of file qs_tddfpt2_subgroups.F.

Field Documentation

◆ is_split

logical qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::is_split = .FALSE.

indicates that the global MPI communicator has been split into subgroups; if it is .FALSE. certain components of the structure (blacs_env, para_env, admm_A, and mos_occ) can still be accessed; in this case they simply point to the corresponding global variables

Definition at line 106 of file qs_tddfpt2_subgroups.F.

◆ ngroups

integer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::ngroups = -1

number of parallel groups

Definition at line 108 of file qs_tddfpt2_subgroups.F.

◆ group_distribution

integer, dimension(:), allocatable qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::group_distribution

group_distribution(0:ngroups-1) : a process with rank 'i' belongs to the parallel group with index 'group_distribution(i)'

Definition at line 111 of file qs_tddfpt2_subgroups.F.

◆ blacs_env

type(cp_blacs_env_type), pointer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::blacs_env => NULL()

group-specific BLACS parallel environment

Definition at line 113 of file qs_tddfpt2_subgroups.F.

◆ para_env

type(mp_para_env_type), pointer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::para_env => NULL()

group-specific MPI parallel environment

Definition at line 115 of file qs_tddfpt2_subgroups.F.

◆ mos_occ

type(cp_fm_type), dimension(:), allocatable qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::mos_occ

occupied MOs stored in a matrix form [nao x nmo_occ(spin)] distributed across processes in the parallel group

Definition at line 118 of file qs_tddfpt2_subgroups.F.

◆ admm_a

type(cp_fm_type), pointer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::admm_a => NULL()

group-specific copy of the ADMM A matrix 'admm_typeA'

Definition at line 120 of file qs_tddfpt2_subgroups.F.

◆ is_mgrid

logical qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::is_mgrid = .FALSE.

indicates that a set of multi-grids has been allocated; if it is .FALSE. all the components below point to the corresponding global variables and can be accessed

Definition at line 124 of file qs_tddfpt2_subgroups.F.

◆ dbcsr_dist

type(dbcsr_distribution_type), pointer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::dbcsr_dist => NULL()

group-specific DBCSR distribution

Definition at line 126 of file qs_tddfpt2_subgroups.F.

◆ dist_2d

type(distribution_2d_type), pointer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::dist_2d => NULL()

group-specific two-dimensional distribution of pairs of particles

Definition at line 128 of file qs_tddfpt2_subgroups.F.

◆ pw_env

type(pw_env_type), pointer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::pw_env => NULL()

group-specific plane wave environment

Definition at line 130 of file qs_tddfpt2_subgroups.F.

◆ sab_aux_fit

type(neighbor_list_set_p_type), dimension(:), pointer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::sab_aux_fit => NULL()

lists of neighbours in auxiliary and primary basis sets

Definition at line 132 of file qs_tddfpt2_subgroups.F.

◆ sab_orb

type(neighbor_list_set_p_type), dimension(:), pointer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::sab_orb => NULL()

Definition at line 132 of file qs_tddfpt2_subgroups.F.

◆ task_list_aux_fit

type(task_list_type), pointer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::task_list_aux_fit => NULL()

task lists in auxiliary and primary basis sets

Definition at line 135 of file qs_tddfpt2_subgroups.F.

◆ task_list_orb

type(task_list_type), pointer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::task_list_orb => NULL()

Definition at line 135 of file qs_tddfpt2_subgroups.F.

◆ task_list_aux_fit_soft

type(task_list_type), pointer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::task_list_aux_fit_soft => NULL()

soft task lists in auxiliary and primary basis sets

Definition at line 137 of file qs_tddfpt2_subgroups.F.

◆ task_list_orb_soft

type(task_list_type), pointer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::task_list_orb_soft => NULL()

Definition at line 137 of file qs_tddfpt2_subgroups.F.

◆ hartree_local

type(hartree_local_type), pointer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::hartree_local => NULL()

GAPW local atomic grids.

Definition at line 139 of file qs_tddfpt2_subgroups.F.

◆ local_rho_set

type(local_rho_type), pointer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::local_rho_set => NULL()

Definition at line 140 of file qs_tddfpt2_subgroups.F.

◆ local_rho_set_admm

type(local_rho_type), pointer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::local_rho_set_admm => NULL()

Definition at line 141 of file qs_tddfpt2_subgroups.F.

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

qs_tddfpt2_subgroups.F

Data Fields