qs_tddfpt2_subgroups Module Reference

Functions/Subroutines
subroutine, public	tddfpt_sub_env_init (sub_env, qs_env, mos_occ, kernel)
	Split MPI communicator to create a set of parallel (sub)groups. More...
subroutine, public	tddfpt_sub_env_release (sub_env)
	Release parallel group environment. More...
subroutine, public	tddfpt_dbcsr_create_by_dist (matrix, template, dbcsr_dist, sab)
	Create a DBCSR matrix based on a template matrix, distribution object, and the list of neighbours. More...
subroutine, public	tddfpt_fm_replicate_across_subgroups (fm_src, fm_dest_sub, sub_env)
	Replicate a globally distributed matrix across all sub-groups. At the end every sub-group will hold a local copy of the original globally distributed matrix. More...

Function/Subroutine Documentation

tddfpt_sub_env_init()

subroutine, public qs_tddfpt2_subgroups::tddfpt_sub_env_init	(	type(tddfpt_subgroup_env_type), intent(out)	sub_env,
		type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:), intent(in)	mos_occ,
		integer, intent(in)	kernel
	)

Split MPI communicator to create a set of parallel (sub)groups.

Parameters

sub_env	parallel group environment (initialised on exit)
qs_env	Quickstep environment
mos_occ	ground state molecular orbitals in primary atomic basis set
kernel	Type of kernel (full/sTDA) that will be used

History

• 01.2017 (sub)group-related code has been moved here from the main subroutine tddfpt() [Sergey Chulkov]

Definition at line 179 of file qs_tddfpt2_subgroups.F.

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tddfpt_sub_env_release()

subroutine, public qs_tddfpt2_subgroups::tddfpt_sub_env_release

(

type(tddfpt_subgroup_env_type), intent(inout)

sub_env

)

Release parallel group environment.

Parameters

sub_env

parallel group environment (modified on exit)

History

• 01.2017 created [Sergey Chulkov]

Definition at line 410 of file qs_tddfpt2_subgroups.F.

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tddfpt_dbcsr_create_by_dist()

subroutine, public qs_tddfpt2_subgroups::tddfpt_dbcsr_create_by_dist	(	type(dbcsr_type), pointer	matrix,
		type(dbcsr_type), pointer	template,
		type(dbcsr_distribution_type), pointer	dbcsr_dist,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab
	)

Create a DBCSR matrix based on a template matrix, distribution object, and the list of neighbours.

Parameters

matrix	matrix to create
template	template matrix
dbcsr_dist	DBCSR distribution
sab	list of neighbours

History

• 09.2016 created [Sergey Chulkov]
• 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]

Definition at line 740 of file qs_tddfpt2_subgroups.F.

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tddfpt_fm_replicate_across_subgroups()

subroutine, public qs_tddfpt2_subgroups::tddfpt_fm_replicate_across_subgroups	(	type(cp_fm_type), intent(in)	fm_src,
		type(cp_fm_type), intent(in)	fm_dest_sub,
		type(tddfpt_subgroup_env_type), intent(in)	sub_env
	)

Replicate a globally distributed matrix across all sub-groups. At the end every sub-group will hold a local copy of the original globally distributed matrix.

                     |--------------------|
             fm_src  |  0    1    2    3  |
                     |--------------------|
                        /  MPI  ranks  \
                      |/_              _\|
        |--------------------|    |--------------------|

fm_dest_subgroup0 | 0 1 | | 2 3 | fm_dest_subgroup1 |-----------------—| |-----------------—| subgroup 0 subgroup 1

Parameters

fm_src	globally distributed matrix to replicate
fm_dest_sub	subgroup-specific copy of the replicated matrix
sub_env	subgroup environment

History

• 09.2016 created [Sergey Chulkov]
• 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]

Definition at line 793 of file qs_tddfpt2_subgroups.F.

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