atom_optimization Module Reference

Optimizer for the atomic code. More...

Data Types
type	atom_history_type

Functions/Subroutines
pure subroutine, public	atom_history_init (history, optimization, matrix)
	Initialise a circular buffer to keep Kohn-Sham and density matrices from previous iteration.
pure subroutine, public	atom_history_update (history, pmat, fmat, emat, energy, error)
	Add matrices from the current iteration into the circular buffer.
pure subroutine, public	atom_history_release (history)
	Release circular buffer to keep historic matrices.
subroutine, public	atom_opt_fmat (fmat, history, err)
	Construct a Kohn-Sham matrix for the next iteration based on the historic data.

Detailed Description

Optimizer for the atomic code.

Function/Subroutine Documentation

atom_history_init()

pure subroutine, public atom_optimization::atom_history_init	(	type(atom_history_type), intent(inout)	history,
		type(atom_optimization_type), intent(in)	optimization,
		real(dp), dimension(:, :, :), intent(in)	matrix
	)

Initialise a circular buffer to keep Kohn-Sham and density matrices from previous iteration.

Parameters

history	object to initialise
optimization	optimisation parameters
matrix	reference matrix. Historic matrices will have the same size as this reference matrix

History

• 08.2016 new structure element: density matrix [Juerg Hutter]
• 08.2008 created [Juerg Hutter]

Definition at line 55 of file atom_optimization.F.

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atom_history_update()

pure subroutine, public atom_optimization::atom_history_update	(	type(atom_history_type), intent(inout)	history,
		real(dp), dimension(:, :, :), intent(in)	pmat,
		real(dp), dimension(:, :, :), intent(in)	fmat,
		real(dp), dimension(:, :, :), intent(in)	emat,
		real(dp), intent(in)	energy,
		real(dp), intent(in)	error
	)

Add matrices from the current iteration into the circular buffer.

Parameters

history	object to keep historic matrices
pmat	density matrix
fmat	Kohn-Sham matrix
emat	error matrix
energy	total energy
error	convergence

History

• 08.2016 new formal argument: density matrix [Juerg Hutter]
• 08.2008 created [Juerg Hutter]

Definition at line 102 of file atom_optimization.F.

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atom_history_release()

pure subroutine, public atom_optimization::atom_history_release

(

type(atom_history_type), intent(inout)

history

)

Release circular buffer to keep historic matrices.

Parameters

history

object to release

History

• 08.2008 created [Juerg Hutter]

Definition at line 131 of file atom_optimization.F.

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atom_opt_fmat()

subroutine, public atom_optimization::atom_opt_fmat	(	real(dp), dimension(:, :, :), intent(inout)	fmat,
		type(atom_history_type), intent(inout)	history,
		real(dp), intent(in)	err
	)

Construct a Kohn-Sham matrix for the next iteration based on the historic data.

Parameters

fmat	new Kohn-Sham matrix
history	historic matrices
err	convergence

History

• 08.2016 renamed to atom_opt_fmat() [Juerg Hutter]
• 08.2008 created as atom_opt() [Juerg Hutter]

Definition at line 170 of file atom_optimization.F.

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