function that builds the resp section of the input More...

Functions
subroutine, public	create_resp_section (section, error)
	Creates the RESP section.
subroutine	create_constraint_section (section, error)
	specifies constraints to be satisfied in a resp fit
subroutine	create_restraint_section (section, error)
	specifies restraints to be added to a resp fit
subroutine	create_nonperiodic_sys_section (section, error)
	specifies the parameter for sampling the resp fitting points for non-periodic systems
subroutine	create_periodic_sys_section (section, error)
	specifies the parameter for sampling the resp fitting points for periodic systems, i.e. systems that involve surfaces
subroutine	create_print_resp_section (section, error)
	create the resp print section
Variables
LOGICAL, parameter, private	debug_this_module = .TRUE.
CHARACTER(len=*), parameter, private	moduleN = 'input_cp2k_resp'

Detailed Description

function that builds the resp section of the input

History: 02.2007 created

Author:: Joost VandeVondele

Function Documentation

subroutine input_cp2k_resp::create_constraint_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

specifies constraints to be satisfied in a resp fit

Parameters:

section	the section to create
error	variable to control error logging, stopping,... see module cp_error_handling

Author:: Joost VandeVondele

Definition at line 149 of file input_cp2k_resp.f90.

References input_keyword_types::keyword_create(), and input_section_types::section_add_keyword().

Referenced by create_resp_section().

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subroutine input_cp2k_resp::create_nonperiodic_sys_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

specifies the parameter for sampling the resp fitting points for non-periodic systems

Parameters:

section	the section to create
error	variable to control error logging, stopping,... see module cp_error_handling

Author:: Dorothea Golze

Definition at line 282 of file input_cp2k_resp.f90.

References input_val_types::char_t, cp_units::cp_unit_to_cp2k(), input_keyword_types::keyword_create(), and input_section_types::section_add_keyword().

Referenced by create_resp_section().

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subroutine input_cp2k_resp::create_periodic_sys_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

specifies the parameter for sampling the resp fitting points for periodic systems, i.e. systems that involve surfaces

Parameters:

section	the section to create
error	variable to control error logging, stopping,... see module cp_error_handling

Author:: Dorothea Golze

Definition at line 390 of file input_cp2k_resp.f90.

References cp_units::cp_unit_to_cp2k(), input_constants::do_resp_minus_x_dir, input_constants::do_resp_minus_y_dir, input_constants::do_resp_minus_z_dir, input_constants::do_resp_x_dir, input_constants::do_resp_y_dir, input_constants::do_resp_z_dir, input_keyword_types::keyword_create(), and input_section_types::section_add_keyword().

Referenced by create_resp_section().

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subroutine input_cp2k_resp::create_print_resp_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

create the resp print section

Parameters:

section	the section to create
error	variable to control error logging, stopping,... see module cp_error_handling

Author:: Dorothea Golze

Definition at line 474 of file input_cp2k_resp.f90.

References input_constants::add_last_numeric, cp_output_handling::cp_print_key_section_create(), input_constants::high_print_level, input_keyword_types::keyword_create(), input_constants::low_print_level, and input_section_types::section_add_keyword().

Referenced by create_resp_section().

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subroutine,public input_cp2k_resp::create_resp_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)

Creates the RESP section.

Parameters:

section	the section to create
error	variable to control error logging, stopping,... see module cp_error_handling

Author:: Joost VandeVondele

Definition at line 49 of file input_cp2k_resp.f90.

References cp_units::cp_unit_to_cp2k(), create_constraint_section(), create_nonperiodic_sys_section(), create_periodic_sys_section(), create_print_resp_section(), create_restraint_section(), input_keyword_types::keyword_create(), and input_section_types::section_add_keyword().

Referenced by input_cp2k_properties_dft::create_properties_section().

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subroutine input_cp2k_resp::create_restraint_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

specifies restraints to be added to a resp fit

Parameters:

section	the section to create
error	variable to control error logging, stopping,... see module cp_error_handling

Author:: Joost VandeVondele

Definition at line 216 of file input_cp2k_resp.f90.

References input_keyword_types::keyword_create(), and input_section_types::section_add_keyword().

Referenced by create_resp_section().

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Variable Documentation

LOGICAL,parameter,private input_cp2k_resp::debug_this_module = .TRUE.

Definition at line 35 of file input_cp2k_resp.f90.

CHARACTER(len=*),parameter,private input_cp2k_resp::moduleN = 'input_cp2k_resp'

Definition at line 36 of file input_cp2k_resp.f90.

input_cp2k_resp Namespace Reference

Functions

Variables

Detailed Description

Function Documentation

Variable Documentation