almo_scf_diis_types Module Reference

A DIIS implementation for the ALMO-based SCF methods. More...

Data Types
interface	almo_scf_diis_init
type	almo_scf_diis_type

Functions/Subroutines
subroutine	almo_scf_diis_init_dbcsr (diis_env, sample_err, sample_var, error_type, max_length)
	initializes the diis structure
subroutine, public	almo_scf_diis_push (diis_env, var, err, d_var, d_err)
	adds a variable-error pair to the diis structure
subroutine, public	almo_scf_diis_extrapolate (diis_env, extr_var, d_extr_var)
	extrapolates the variable using the saved history
subroutine, public	almo_scf_diis_release (diis_env)
	destroys the diis structure

Detailed Description

A DIIS implementation for the ALMO-based SCF methods.

History

2011.12 created [Rustam Z Khaliullin]

Author

Rustam Z Khaliullin

Function/Subroutine Documentation

almo_scf_diis_init_dbcsr()

subroutine almo_scf_diis_types::almo_scf_diis_init_dbcsr	(	type(almo_scf_diis_type), intent(inout)	diis_env,
		type(dbcsr_type), intent(in)	sample_err,
		type(dbcsr_type), intent(in)	sample_var,
		integer, intent(in)	error_type,
		integer, intent(in)	max_length
	)

initializes the diis structure

Parameters

diis_env	...
sample_err	...
sample_var	...
error_type	...
max_length	...

History

2011.12 created [Rustam Z Khaliullin]

Author

Rustam Z Khaliullin

Definition at line 95 of file almo_scf_diis_types.F.

almo_scf_diis_push()

subroutine, public almo_scf_diis_types::almo_scf_diis_push	(	type(almo_scf_diis_type), intent(inout)	diis_env,
		type(dbcsr_type), intent(in), optional	var,
		type(dbcsr_type), intent(in), optional	err,
		type(domain_submatrix_type), dimension(:), intent(in), optional	d_var,
		type(domain_submatrix_type), dimension(:), intent(in), optional	d_err
	)

adds a variable-error pair to the diis structure

Parameters

diis_env	...
var	...
err	...
d_var	...
d_err	...

History

2011.12 created [Rustam Z Khaliullin]

Author

Rustam Z Khaliullin

Definition at line 220 of file almo_scf_diis_types.F.

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almo_scf_diis_extrapolate()

subroutine, public almo_scf_diis_types::almo_scf_diis_extrapolate	(	type(almo_scf_diis_type), intent(inout)	diis_env,
		type(dbcsr_type), intent(inout), optional	extr_var,
		type(domain_submatrix_type), dimension(:), intent(inout), optional	d_extr_var
	)

extrapolates the variable using the saved history

Parameters

diis_env	...
extr_var	...
d_extr_var	...

History

2011.12 created [Rustam Z Khaliullin]

Author

Rustam Z Khaliullin

Definition at line 339 of file almo_scf_diis_types.F.

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almo_scf_diis_release()

subroutine, public almo_scf_diis_types::almo_scf_diis_release

(

type(almo_scf_diis_type), intent(inout)

diis_env

)

destroys the diis structure

Parameters

diis_env

...

History

2011.12 created [Rustam Z Khaliullin]

Author

Rustam Z Khaliullin

Definition at line 529 of file almo_scf_diis_types.F.

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