parameters that control an scf iteration More...

Classes
struct	outer_scf_control_type
	contains the parameters needed by a scf run More...
struct	smear_type
struct	diagonalization_type
struct	scf_control_type
Functions
subroutine, public	scf_c_create (scf_control, error)
	allocates and initializes an scf control object with the default values
subroutine, public	scf_c_retain (scf_control, error)
	retains the given scf_control (see cp2k/doc/ReferenceCounting.html)
subroutine, public	scf_c_release (scf_control, error)
	releases the given scf_control (see cp2k/doc/ReferenceCounting.html)
subroutine, public	scf_c_read_parameters (scf_control, dft_section, error)
	reads the parameters of the scf section into the given scf_control
subroutine, public	init_smear (smear, error)
subroutine, public	read_smear_section (smear, smear_section, error)
subroutine, public	scf_c_write_parameters (scf_control, dft_section, error)
	writes out the scf parameters
subroutine	ot_diag_read_input (settings, scf_section, error)
Variables
CHARACTER(len=*), parameter, private	moduleN = 'scf_control_types'
LOGICAL, parameter, private	debug_this_module = .TRUE.
INTEGER, save	last_scf_c_id_nr = 0

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 Documentation

subroutine,public scf_control_types::init_smear	(	TYPE(smear_type),pointer	smear,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 534 of file scf_control_types.f90.

References CPPostcondition, and input_constants::smear_energy_window.

Referenced by scf_c_read_parameters(), and xas_methods::xas_env_init().

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subroutine scf_control_types::ot_diag_read_input	(	TYPE(qs_ot_settings_type)	settings,
		TYPE(section_vals_type),pointer	scf_section,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Definition at line 796 of file scf_control_types.f90.

References cp_output_handling::cp_print_key_finished_output(), qs_ot_types::ot_readwrite_input(), and timings::timeset().

Referenced by scf_c_read_parameters().

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subroutine,public scf_control_types::read_smear_section	(	TYPE(smear_type),pointer	smear,
		TYPE(section_vals_type),pointer	smear_section,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 559 of file scf_control_types.f90.

References CPPostcondition, and input_constants::smear_list.

Referenced by scf_c_read_parameters().

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subroutine,public scf_control_types::scf_c_create	(	TYPE(scf_control_type),pointer	scf_control,
		TYPE(cp_error_type),intent(inout)	error
	)

allocates and initializes an scf control object with the default values

Parameters:

scf_control	the object to initialize
error	variable to control error logging, stopping,... see module cp_error_handling

History

09.2002 created [fawzi]

Default ROKS parameters added (05.04.06,MK)

Author:: Fawzi Mohamed

Definition at line 161 of file scf_control_types.f90.

References input_constants::atomic_guess, CPPostcondition, input_constants::direct_p_mix, input_constants::high_spin_roks, last_scf_c_id_nr, and timings::timeset().

Referenced by qs_environment::qs_init_subsys().

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subroutine,public scf_control_types::scf_c_read_parameters	(	TYPE(scf_control_type),pointer	scf_control,
		TYPE(section_vals_type),pointer	dft_section,
		TYPE(cp_error_type),intent(inout)	error
	)

reads the parameters of the scf section into the given scf_control

Parameters:

scf_control	the object that wil contain the values read
error	controls log and error handling

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

Author:: Matthias Krack

Definition at line 359 of file scf_control_types.f90.

References input_constants::core_guess, input_constants::diag_ot, input_constants::general_roks, input_constants::high_spin_roks, init_smear(), input_constants::ot_algo_taylor_or_diag, ot_diag_read_input(), read_smear_section(), termination::stop_program(), and timings::timeset().

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subroutine,public scf_control_types::scf_c_release	(	TYPE(scf_control_type),pointer	scf_control,
		TYPE(cp_error_type),intent(inout)	error
	)

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

Parameters:

scf_control	the object to free
error	variable to control error logging, stopping,... see module cp_error_handling

Note:: at the moment does nothing

History: 09.2002 created [fawzi]

Author:: Fawzi Mohamed

Definition at line 318 of file scf_control_types.f90.

References CPPostcondition.

Referenced by qs_environment_types::qs_env_release(), and qs_environment_types::set_qs_env().

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subroutine,public scf_control_types::scf_c_retain	(	TYPE(scf_control_type),pointer	scf_control,
		TYPE(cp_error_type),intent(inout)	error
	)

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

Parameters:

scf_control	the object to retain
error	variable to control error logging, stopping,... see module cp_error_handling

History: 09.2002 created [fawzi]

Author:: Fawzi Mohamed

Definition at line 286 of file scf_control_types.f90.

subroutine,public scf_control_types::scf_c_write_parameters	(	TYPE(scf_control_type),pointer	scf_control,
		TYPE(section_vals_type),pointer	dft_section,
		TYPE(cp_error_type),intent(inout)	error
	)