scf_control_types Module Reference

parameters that control an scf iteration More...

Data Types
type	scf_control_type
type	smear_type
	contains the parameters needed by a scf run More...

Functions/Subroutines
subroutine, public	scf_c_create (scf_control)
	allocates and initializes an scf control object with the default values
subroutine, public	scf_c_release (scf_control)
	releases the given scf_control (see cp2k/doc/ReferenceCounting.html)
subroutine, public	scf_c_read_parameters (scf_control, inp_section)
	reads the parameters of the scf section into the given scf_control
subroutine, public	scf_c_write_parameters (scf_control, dft_section)
	writes out the scf parameters

Detailed Description

parameters that control an scf iteration

Note

not in cp_control_types, to separate operator related parameters from method related parameters (as suggested by Matthias)

History

09.2002 created [fawzi]

Author

Fawzi Mohamed

Function/Subroutine Documentation

scf_c_create()

subroutine, public scf_control_types::scf_c_create

(

type(scf_control_type), intent(inout)

scf_control

)

allocates and initializes an scf control object with the default values

Parameters

scf_control

the object to initialize

History

09.2002 created [fawzi]

• Default ROKS parameters added (05.04.06,MK)

Author

Fawzi Mohamed

Definition at line 157 of file scf_control_types.F.

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scf_c_release()

subroutine, public scf_control_types::scf_c_release

(

type(scf_control_type), intent(inout)

scf_control

)

releases the given scf_control (see cp2k/doc/ReferenceCounting.html)

Parameters

scf_control

the object to free

History

09.2002 created [fawzi]

Author

Fawzi Mohamed

Note

at the moment does nothing

Definition at line 284 of file scf_control_types.F.

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scf_c_read_parameters()

subroutine, public scf_control_types::scf_c_read_parameters	(	type(scf_control_type), intent(inout)	scf_control,
		type(section_vals_type), pointer	inp_section
	)

reads the parameters of the scf section into the given scf_control

Parameters

scf_control	the object that wil contain the values read
inp_section	...

History

05.2001 created [Matthias] 09.2002 creaded separated scf_control type [fawzi]

Author

Matthias Krack

Definition at line 312 of file scf_control_types.F.

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scf_c_write_parameters()

subroutine, public scf_control_types::scf_c_write_parameters	(	type(scf_control_type), intent(in)	scf_control,
		type(section_vals_type), pointer	dft_section
	)

writes out the scf parameters

Parameters

scf_control	the object you want to print
dft_section	...

History

05.2001 created [Matthias] 09.2002 created separated scf_control type [fawzi]

Author

Matthias Krack

Definition at line 534 of file scf_control_types.F.

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