tblite_partition::pair_list Type Reference

Row-wise neighbours of locally owned pairs, including both symmetric blocks. Reused across geometry and SCF updates; ownership depends only on atom count. More...

Public Member Functions
procedure	update (self, partition, nat)
	Rebuild the rows if the atom count or work partition changes.
procedure	find (self, iat, jat)
	Find the storage index of an oriented atom pair.

Data Fields
integer, dimension(:), allocatable	offset
	Cumulative row offsets, indexed from zero through the atom count.
integer, dimension(:), allocatable	neighbour
	Neighbour atom indices, sorted within each row.

Detailed Description

Row-wise neighbours of locally owned pairs, including both symmetric blocks. Reused across geometry and SCF updates; ownership depends only on atom count.

Member Function/Subroutine Documentation

find()

procedure tblite_partition::pair_list::find	(	class(pair_list), intent(in)	self,
		integer, intent(in)	iat,
		integer, intent(in)	jat )

Find the storage index of an oriented atom pair.

Parameters

[in]	self	Cached row-wise pair list
[in]	iat	Row atom index
[in]	jat	Neighbour atom index

update()

procedure tblite_partition::pair_list::update	(	class(pair_list), intent(inout)	self,
		type(work_partition), intent(in)	partition,
		integer, intent(in)	nat )

Rebuild the rows if the atom count or work partition changes.

Parameters

[in,out]	self	Pair list to update
[in]	partition	Ownership of atom pairs
[in]	nat	Number of atoms

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

• /home/runner/work/tblite/tblite/src/tblite/partition.f90