(git:c5411e0)
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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() |
Parallel (sub)group environment.
Definition at line 102 of file qs_tddfpt2_subgroups.F.
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.
integer qs_tddfpt2_subgroups::tddfpt_subgroup_env_type::ngroups = -1 |
number of parallel groups
Definition at line 108 of file qs_tddfpt2_subgroups.F.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.