almo_scf_lbfgs_types Module Reference

Limited memory BFGS. More...

Data Types
type	lbfgs_history_type

Functions/Subroutines
subroutine, public	lbfgs_seed (history, variable, gradient)
	interface subroutine to store the first variable/gradient pair
subroutine, public	lbfgs_get_direction (history, variable, gradient, direction)
	interface subroutine to store a variable/gradient pair and predict direction
subroutine, public	lbfgs_create (history, nspins, nstore)
	create history storage for limited memory bfgs
subroutine, public	lbfgs_release (history)
	release the bfgs history

Detailed Description

Limited memory BFGS.

History

2019.10 created [Rustam Z Khaliullin]

Author

Rustam Z Khaliullin

Function/Subroutine Documentation

lbfgs_seed()

subroutine, public almo_scf_lbfgs_types::lbfgs_seed	(	type(lbfgs_history_type), intent(inout)	history,
		type(dbcsr_type), dimension(:), intent(in)	variable,
		type(dbcsr_type), dimension(:), intent(in)	gradient
	)

interface subroutine to store the first variable/gradient pair

Parameters

history	...
variable	...
gradient	...

Definition at line 59 of file almo_scf_lbfgs_types.F.

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lbfgs_get_direction()

subroutine, public almo_scf_lbfgs_types::lbfgs_get_direction	(	type(lbfgs_history_type), intent(inout)	history,
		type(dbcsr_type), dimension(:), intent(in)	variable,
		type(dbcsr_type), dimension(:), intent(in)	gradient,
		type(dbcsr_type), dimension(:), intent(inout)	direction
	)

interface subroutine to store a variable/gradient pair and predict direction

Parameters

history	...
variable	...
gradient	...
direction	...

Definition at line 78 of file almo_scf_lbfgs_types.F.

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lbfgs_create()

subroutine, public almo_scf_lbfgs_types::lbfgs_create	(	type(lbfgs_history_type), intent(inout)	history,
		integer, intent(in)	nspins,
		integer, intent(in)	nstore
	)

create history storage for limited memory bfgs

Parameters

history	...
nspins	...
nstore	...

Definition at line 104 of file almo_scf_lbfgs_types.F.

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lbfgs_release()

subroutine, public almo_scf_lbfgs_types::lbfgs_release

(

type(lbfgs_history_type), intent(inout)

history

)

release the bfgs history

Parameters

history

...

Definition at line 123 of file almo_scf_lbfgs_types.F.

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