qs_cdft_opt_types Module Reference

Control parameters for optimizers that work with CDFT constraints. More...

Data Types
type	cdft_opt_type
	contains the parameters needed by CDFT specific optimizers More...

Functions/Subroutines
subroutine, public	cdft_opt_type_create (cdft_opt_control)
	allocates and initializes the CDFT optimizer control object with default values
subroutine, public	cdft_opt_type_release (cdft_opt_control)
	releases the CDFT optimizer control object
subroutine, public	cdft_opt_type_read (cdft_opt_control, inp_section)
	reads the parameters of the CDFT optimizer type
subroutine, public	cdft_opt_type_write (cdft_opt_control, optimizer, output_unit)
	writes information about the CDFT optimizer object
subroutine, public	cdft_opt_type_copy (new, old)
	copies settings between two CDFT optimizer control objects retaining both

Detailed Description

Control parameters for optimizers that work with CDFT constraints.

History

separated from scf_control_types [03.2018]

Author

Nico Holmberg [03.2018]

Function/Subroutine Documentation

cdft_opt_type_create()

subroutine, public qs_cdft_opt_types::cdft_opt_type_create

(

type(cdft_opt_type), pointer

cdft_opt_control

)

allocates and initializes the CDFT optimizer control object with default values

Parameters

cdft_opt_control

the object to initialize

History

03.2018 created [Nico Holmberg]

Author

Nico Holmberg

Definition at line 93 of file qs_cdft_opt_types.F.

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cdft_opt_type_release()

subroutine, public qs_cdft_opt_types::cdft_opt_type_release

(

type(cdft_opt_type), pointer

cdft_opt_control

)

releases the CDFT optimizer control object

Parameters

cdft_opt_control

the object to release

History

03.2018 created [Nico Holmberg]

Author

Nico Holmberg

Definition at line 133 of file qs_cdft_opt_types.F.

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cdft_opt_type_read()

subroutine, public qs_cdft_opt_types::cdft_opt_type_read	(	type(cdft_opt_type), pointer	cdft_opt_control,
		type(section_vals_type), pointer	inp_section
	)

reads the parameters of the CDFT optimizer type

Parameters

cdft_opt_control	the object that will contain the values read
inp_section	the input section that contains the values that are read

History

03.2018 created [Nico Holmberg]

Author

Nico Holmberg

Definition at line 158 of file qs_cdft_opt_types.F.

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cdft_opt_type_write()

subroutine, public qs_cdft_opt_types::cdft_opt_type_write	(	type(cdft_opt_type), pointer	cdft_opt_control,
		integer	optimizer,
		integer	output_unit
	)

writes information about the CDFT optimizer object

Parameters

cdft_opt_control	the CDFT optimizer object
optimizer	the type of optimizer to use
output_unit	the output unit handle

History

03.2018 created [Nico Holmberg]

Author

Nico Holmberg

Definition at line 231 of file qs_cdft_opt_types.F.

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cdft_opt_type_copy()

subroutine, public qs_cdft_opt_types::cdft_opt_type_copy	(	type(cdft_opt_type), pointer	new,
		type(cdft_opt_type), pointer	old
	)

copies settings between two CDFT optimizer control objects retaining both

Parameters

new	the object where to copy the settings
old	the object from where to copy the settings

History

03.2018 created [Nico Holmberg]

Author

Nico Holmberg

Definition at line 299 of file qs_cdft_opt_types.F.

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