The methods which allow to analyze and manipulate the arnoldi procedure The main routine and this should eb the only public access point for the method. More...

Functions/Subroutines
subroutine, public	setup_arnoldi_env (arnoldi_env, matrix, max_iter, threshold, selection_crit, nval_request, nrestarts, generalized_ev, iram)
	This routine sets the environment for the arnoldi iteration and the krylov subspace creation. All simulation parameters have to be given at this stage so the rest can run fully automated In addition, this routine allocates the data necessary for.

subroutine, public	get_selected_ritz_vector (arnoldi_env, ind, matrix, vector)
	...

subroutine, public	deallocate_arnoldi_env (arnoldi_env)
	Deallocate the data in arnoldi_env.

subroutine, public	select_evals (arnoldi_env)
	perform the selection of eigenvalues, fills the selected_ind array

integer function, public	get_nrestart (arnoldi_env)
	returns the number of restarts allowed for arnoldi

logical function, public	arnoldi_is_converged (arnoldi_env)
	Find out whether the method with the current search criterion is converged.

complex(dp) function, public	get_selected_ritz_val (arnoldi_env, ind)
	get a single specific Ritz value from the set of selected

subroutine, public	set_arnoldi_initial_vector (arnoldi_env, vector)
	...

Detailed Description

The methods which allow to analyze and manipulate the arnoldi procedure The main routine and this should eb the only public access point for the method.

History: 2014.09 created [Florian Schiffmann] 2023.12 Removed support for single-precision [Ole Schuett] 2024.12 Removed support for complex input matrices [Ole Schuett]

Author: Florian Schiffmann

Function/Subroutine Documentation

◆ setup_arnoldi_env()

subroutine, public arnoldi_data_methods::setup_arnoldi_env	(	type(arnoldi_env_type)	arnoldi_env,
		type(dbcsr_p_type), dimension(:)	matrix,
		integer	max_iter,
		real(dp)	threshold,
		integer	selection_crit,
		integer	nval_request,
		integer	nrestarts,
		logical	generalized_ev,
		logical	iram
	)

This routine sets the environment for the arnoldi iteration and the krylov subspace creation. All simulation parameters have to be given at this stage so the rest can run fully automated In addition, this routine allocates the data necessary for.

Parameters

arnoldi_env	this type which gets filled with information and on output contains all information necessary to extract whatever the user desires
matrix	vector of matrices, only the first gets used to get some dimensions and parallel information needed later on
max_iter	maximum dimension of the krylov subspace
threshold	convergence threshold, this is used for both subspace and eigenval
selection_crit	integer defining according to which criterion the eigenvalues are selected for the subspace
nval_request	for some sel_crit useful, how many eV to select
nrestarts	...
generalized_ev	...
iram	...

Definition at line 58 of file arnoldi_data_methods.F.

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◆ get_selected_ritz_vector()

subroutine, public arnoldi_data_methods::get_selected_ritz_vector	(	type(arnoldi_env_type)	arnoldi_env,
		integer	ind,
		type(dbcsr_type)	matrix,
		type(dbcsr_type)	vector
	)

...

Parameters

arnoldi_env	...
ind	...
matrix	...
vector	...

Definition at line 191 of file arnoldi_data_methods.F.

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◆ deallocate_arnoldi_env()

subroutine, public arnoldi_data_methods::deallocate_arnoldi_env ( type(arnoldi_env_type) arnoldi_env )

Deallocate the data in arnoldi_env.

Parameters

arnoldi_env ...

Definition at line 232 of file arnoldi_data_methods.F.

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◆ select_evals()

subroutine, public arnoldi_data_methods::select_evals ( type(arnoldi_env_type) arnoldi_env )

perform the selection of eigenvalues, fills the selected_ind array

Parameters

arnoldi_env ...

Definition at line 257 of file arnoldi_data_methods.F.

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◆ get_nrestart()

integer function, public arnoldi_data_methods::get_nrestart ( type(arnoldi_env_type) arnoldi_env )

returns the number of restarts allowed for arnoldi

Parameters

arnoldi_env ...

Returns: ...

Definition at line 315 of file arnoldi_data_methods.F.

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◆ arnoldi_is_converged()

logical function, public arnoldi_data_methods::arnoldi_is_converged ( type(arnoldi_env_type) arnoldi_env )

Find out whether the method with the current search criterion is converged.

Parameters

arnoldi_env ...

Returns: ...

Definition at line 363 of file arnoldi_data_methods.F.

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◆ get_selected_ritz_val()

complex(dp) function, public arnoldi_data_methods::get_selected_ritz_val	(	type(arnoldi_env_type)	arnoldi_env,
		integer	ind
	)

get a single specific Ritz value from the set of selected

Parameters

arnoldi_env	...
ind	...

Returns: ...

Definition at line 380 of file arnoldi_data_methods.F.

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◆ set_arnoldi_initial_vector()

subroutine, public arnoldi_data_methods::set_arnoldi_initial_vector	(	type(arnoldi_env_type)	arnoldi_env,
		type(dbcsr_type)	vector
	)

...

Parameters

arnoldi_env	...
vector	...

Definition at line 432 of file arnoldi_data_methods.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ setup_arnoldi_env()

◆ get_selected_ritz_vector()

◆ deallocate_arnoldi_env()

◆ select_evals()

◆ get_nrestart()

◆ arnoldi_is_converged()

◆ get_selected_ritz_val()

◆ set_arnoldi_initial_vector()