dftd4_partition Module

Work partitioning for externally distributed dispersion calculations

Uses

- mctc_env

Variables

Type	Visibility	Attributes		Name		Initial
type(work_partition),	public,	parameter	::	serial_work_partition	=	work_partition()	Complete work of an ordinary serial calculation, equivalent to omitting the partition entirely

Derived Types

type, public :: work_partition

Cyclic partition of the work of a dispersion calculation.

Components

Type	Visibility	Attributes		Name		Initial
integer,	private		::	nparts	=	1	Total number of parts
integer,	private		::	part	=	0	Zero-based index of this part

Functions

public elemental function owns_pair(partition, iat, jat) result(owned)

Whether this part owns a symmetry-reduced atom pair

Arguments

Type	Intent	Optional	Attributes		Name
type(work_partition),	intent(in),	optional		::	partition	Work partition, absent selects the complete work
integer,	intent(in)			::	iat	Atom indices of the pair, with jat <= iat
integer,	intent(in)			::	jat	Atom indices of the pair, with jat <= iat

Return Value logical

Whether this part owns the pair

Subroutines

public subroutine new_work_partition(error, partition, part, nparts)

Create a work partition

Arguments

Type	Intent	Optional	Attributes		Name
type(error_type),	intent(out),		allocatable	::	error	Error handling
type(work_partition),	intent(out)			::	partition	New work partition
integer,	intent(in)			::	part	Zero-based index of this part
integer,	intent(in)			::	nparts	Total number of parts