tblite_partition Module Reference

Work partitioning for externally distributed calculations. More...

Data Types
type	work_partition
	Cyclic partition of the work of an interaction loop. More...

Functions/Subroutines
subroutine, public	new_work_partition (error, partition, part, nparts)
	Create a work partition.
elemental logical function, public	owns_index (partition, idx)
	Whether this part owns a one-dimensional unit of work.
elemental logical function, public	owns_pair (partition, iat, jat)
	Whether this part owns a symmetry-reduced atom pair.

Detailed Description

Work partitioning for externally distributed calculations.

Function/Subroutine Documentation

new_work_partition()

subroutine, public tblite_partition::new_work_partition	(	type(error_type), intent(out), allocatable	error,
		type(work_partition), intent(out)	partition,
		integer, intent(in)	part,
		integer, intent(in)	nparts )

Create a work partition.

Parameters

[out]	error	Error handling
[out]	partition	New work partition
[in]	part	Zero-based index of this part
[in]	nparts	Total number of parts

owns_index()

elemental logical function, public tblite_partition::owns_index	(	type(work_partition), intent(in), optional	partition,
		integer, intent(in)	idx )

Whether this part owns a one-dimensional unit of work.

Parameters

[in]	partition	Work partition, absent selects the complete work
[in]	idx	One-based index of the unit of work

Returns

Whether this part owns the unit of work

owns_pair()

elemental logical function, public tblite_partition::owns_pair	(	type(work_partition), intent(in), optional	partition,
		integer, intent(in)	iat,
		integer, intent(in)	jat )

Whether this part owns a symmetry-reduced atom pair.

Parameters

[in]	partition	Work partition, absent selects the complete work
[in]	iat	Atom indices of the pair, with jat <= iat
[in]	jat	Atom indices of the pair, with jat <= iat

Returns

Whether this part owns the pair