dispatcher_module Module Reference

Dispatcher module. More...

Functions/Subroutines
subroutine, public	initialize_libraries
	Initialize libraries used by MPI-SCATCI. More...
subroutine, public	dispatchmatrixanddiagonalizer (diag_choice, force_serial, matrix_size, number_of_eigenpairs, matrix, diagonalizer, integral, matrix_io)
	This subroutine determines which matrix format/diagonalizer pair to be used by SCATCI in build diagonalization. More...
subroutine, public	dispatchintegral (sym_group_flag, ukrmolplus_integrals, integral)
	This subroutine dispatches the correct integral class based on simple parameters. More...

Detailed Description

Dispatcher module.

Authors

A Al-Refaie

Date

2017

This module provides the automatic selection of the correct classes needed by MPI SCATCI. These classes are the Integrals, Matricies and Diagonalizers

Note

30/01/2017 - Ahmed Al-Refaie: Initial revision.

16/01/2019 - Jakub Benda: Unifom coding style and expanded documentation.

Function/Subroutine Documentation

dispatchintegral()

subroutine, public dispatcher_module::dispatchintegral	(	integer, intent(in)	sym_group_flag,
		logical, intent(in)	ukrmolplus_integrals,
		class(baseintegral), intent(out), pointer	integral
	)

This subroutine dispatches the correct integral class based on simple parameters.

Authors

A Al-Refaie

Date

2017

Parameters

[in]	sym_group_flag	Which symmetry group, this determines either ALCHEMY or SWEDEN/UKRMOL+.
[in]	ukrmolplus_integrals	For D_2h_, determines either SWEDEN or UKRMOL+.
[out]	integral	The resultant integral object.

Definition at line 242 of file Dispatcher_module.F90.

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dispatchmatrixanddiagonalizer()

subroutine, public dispatcher_module::dispatchmatrixanddiagonalizer	(	integer, intent(in)	diag_choice,
		integer, intent(in)	force_serial,
		integer, intent(in)	matrix_size,
		integer, intent(in)	number_of_eigenpairs,
		class(basematrix), intent(out), pointer	matrix,
		class(basediagonalizer), intent(out), pointer	diagonalizer,
		class(baseintegral), intent(in)	integral,
		integer, intent(in)	matrix_io
	)

This subroutine determines which matrix format/diagonalizer pair to be used by SCATCI in build diagonalization.

Authors

A Al-Refaie

Date

2017

It determines what type of diagonalizer based on the matrix size and number of eigenpairs and whether to use the Legacy SCATCI diagonalizers for nprocs = 1 / -Dnompi option or to use an MPI one-

Parameters

[in]	diag_choice	From Options, used to force a particular diagonalizer.
[in]	force_serial	Whether to use serial method even in distributed run.
[in]	matrix_size	Size of Matrix. Used with number_of_eigenpairs to select the correct matrix format.
[in]	number_of_eigenpairs	No. of eigensolutions requested.
[out]	matrix	The selected matrix format.
[out]	diagonalizer	The selected diagonalizer.
[in]	integral	A constructed and loaded integral class. This is required to write out the matrix header.
[in]	matrix_io	The IO unit for the matrix header.

Definition at line 111 of file Dispatcher_module.F90.

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initialize_libraries()

subroutine, public dispatcher_module::initialize_libraries

Initialize libraries used by MPI-SCATCI.

Authors

J Benda

Date

2019

Currently only SLEPc needs global initialization.

Definition at line 85 of file Dispatcher_module.F90.

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