qs_outer_scf Module Reference

Routines for performing an outer scf loop. More...

Functions/Subroutines
integer function, public	outer_loop_variables_count (scf_control, cdft_control)
	returns the number of variables that is employed in the outer loop. with a CDFT constraint this value is returned by the cdft_control type
subroutine, public	outer_loop_gradient (qs_env, scf_env)
	computes the gradient wrt to the outer loop variables
subroutine, public	outer_loop_optimize (scf_env, scf_control)
	optimizes the parameters of the outer_scf
subroutine, public	outer_loop_update_qs_env (qs_env, scf_env)
	propagates the updated variables to wherever they need to be set in qs_env
subroutine, public	outer_loop_extrapolate (qs_env)
	uses the outer_scf_history to extrapolate new values for the variables and updates their value in qs_env accordingly
subroutine, public	outer_loop_switch (scf_env, scf_control, cdft_control, dir)
	switch between two outer_scf envs stored in cdft_control
subroutine, public	outer_loop_purge_history (qs_env)
	purges outer_scf_history zeroing everything except the latest value of the outer_scf variable stored in qs_control

Detailed Description

Routines for performing an outer scf loop.

History

Created [2006.03]

Author

Joost VandeVondele

Function/Subroutine Documentation

outer_loop_variables_count()

integer function, public qs_outer_scf::outer_loop_variables_count	(	type(scf_control_type), pointer	scf_control,
		type(cdft_control_type), intent(in), optional, pointer	cdft_control
	)

returns the number of variables that is employed in the outer loop. with a CDFT constraint this value is returned by the cdft_control type

Parameters

scf_control	the outer loop control type
cdft_control	the cdft loop control type

Returns

the number of variables

History

03.2006 created [Joost VandeVondele]

Definition at line 68 of file qs_outer_scf.F.

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outer_loop_gradient()

subroutine, public qs_outer_scf::outer_loop_gradient	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env
	)

computes the gradient wrt to the outer loop variables

Parameters

qs_env	...
scf_env	...

History

03.2006 created [Joost VandeVondele]

Definition at line 102 of file qs_outer_scf.F.

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outer_loop_optimize()

subroutine, public qs_outer_scf::outer_loop_optimize	(	type(qs_scf_env_type), pointer	scf_env,
		type(scf_control_type), pointer	scf_control
	)

optimizes the parameters of the outer_scf

Parameters

scf_env	the scf_env where to optimize the parameters
scf_control	control parameters for the optimization

History

03.2006 created [Joost VandeVondele] 01.2017 added Broyden and Newton optimizers [Nico Holmberg]

Note

ought to be general, and independent of the actual kind of variables

Definition at line 186 of file qs_outer_scf.F.

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outer_loop_update_qs_env()

subroutine, public qs_outer_scf::outer_loop_update_qs_env	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env
	)

propagates the updated variables to wherever they need to be set in qs_env

Parameters

qs_env	...
scf_env	...

History

03.2006 created [Joost VandeVondele]

Definition at line 386 of file qs_outer_scf.F.

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outer_loop_extrapolate()

subroutine, public qs_outer_scf::outer_loop_extrapolate

(

type(qs_environment_type), pointer

qs_env

)

uses the outer_scf_history to extrapolate new values for the variables and updates their value in qs_env accordingly

Parameters

qs_env

the qs_environment_type where to update the variables

History

03.2006 created [Joost VandeVondele]

Note

it assumes that the current value of qs_env still needs to be added to the history simple multilinear extrapolation is employed

Definition at line 442 of file qs_outer_scf.F.

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outer_loop_switch()

subroutine, public qs_outer_scf::outer_loop_switch	(	type(qs_scf_env_type), pointer	scf_env,
		type(scf_control_type), pointer	scf_control,
		type(cdft_control_type), pointer	cdft_control,
		integer, intent(in)	dir
	)

switch between two outer_scf envs stored in cdft_control

Parameters

scf_env	the scf_env where values need to be updated using cdft_control
scf_control	the scf_control where values need to be updated using cdft_control
cdft_control	container for the second outer_scf env
dir	determines what switching operation to perform

History

12.2015 created [Nico Holmberg]

Definition at line 538 of file qs_outer_scf.F.

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outer_loop_purge_history()

subroutine, public qs_outer_scf::outer_loop_purge_history

(

type(qs_environment_type), pointer

qs_env

)

purges outer_scf_history zeroing everything except the latest value of the outer_scf variable stored in qs_control

Parameters

qs_env

the qs_environment_type where to purge

History

05.2016 created [Nico Holmberg]

Definition at line 650 of file qs_outer_scf.F.

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