input_cp2k_dft Namespace Reference

function that build the dft section of the input More...

Functions
subroutine, public	create_ep_section (section, error)
	creates an ep section
subroutine, public	create_dft_section (section, error)
	creates the dft section
subroutine	create_implicit_solv_section (section, error)
	Implicit Solvation Model.
subroutine	create_sphere_section (section, error)
	Create Sphere cavity.
subroutine	create_center_section (section, error)
subroutine, public	create_localize_section (section, error)
	parameters fo the localization of wavefunctions
subroutine, public	print_wanniers (section, error)
	Controls the printing of the basic info coming from the LOCALIZE section.
subroutine	create_print_dft_section (section, error)
	Create the print dft section.
subroutine	create_mo_cubes_section (print_key, error)
	creates the input section for dealing with homo lumos, including dumping cubes
subroutine	create_stm_section (print_key, error)
subroutine	create_wfn_mix_section (section, error)
subroutine	create_molecular_states_section (print_key, error)
	creates the input section for the molecular states
subroutine	create_wannier_states_section (print_key, error)
subroutine, public	create_qs_section (section, error)
	creates the input section for the qs part
subroutine	create_scp_section (section, error)
subroutine	create_dftb_control_section (section, error)
subroutine	create_scptb_control_section (section, error)
subroutine	create_admm_section (section, error)
subroutine	create_admm_block_section (section, error)
subroutine	create_dftb_parameter_section (section, error)
subroutine	create_se_control_section (section, error)
subroutine	create_lr_corr_section (section, error)
	Create the COULOMB se section.
subroutine	create_coulomb_section (section, error)
	Create the COULOMB se section.
subroutine	create_exchange_section (section, error)
	Create the EXCHANGE se section.
subroutine	create_screening_section (section, error)
	Create the SCREENING se section.
subroutine	create_se_print_section (section, error)
	Create the print se section.
subroutine	create_se_ga_section (section, error)
	creates the input section for use with the GA part of the code
subroutine	create_se_memory_section (section, error)
	creates the input section for the se-memory part integral storage
subroutine	create_mulliken_section (section, error)
subroutine	create_density_fitting_section (section, error)
subroutine	create_ddapc_restraint_section (section, error)
subroutine	create_becke_restraint_section (section, error)
subroutine	create_s2_restraint_section (section, error)
subroutine	create_tddfpt_section (section, error)
	creates the input section for the tddfpt part
subroutine, public	create_relativistic_section (section, error)
	creates the input section for the relativistic part
subroutine, public	create_scf_section (section, error)
	creates the structure of the section with the dft scf parameters
subroutine	create_kg_section (section, error)
	creates the KG section
subroutine	create_ls_scf_section (section, error)
	creates the linear scaling scf section
subroutine	create_chebyshev_section (section, error)
	creates the DOS section
subroutine	create_ls_curvy_section (section, error)
	creates the curvy_steps section in linear scaling scf
subroutine	create_outer_scf_section (section, error)
	creates the structure of the section with scf parameters controlling an other loop
subroutine, public	create_bsse_section (section, error)
	Create the BSSE section for counterpoise correction.
subroutine	create_print_bsse_section (section, error)
	Create the print bsse section.
subroutine	create_gspace_interp_section (section, error)
	creates the interpolation section for the periodic QM/MM
subroutine	create_harris_section (section, error)
	This section specifies the flags for the harris functional.
subroutine	create_mgrid_section (section, error)
	creates the multigrid
subroutine, public	create_interp_section (section, error)
	creates the interpolation section
subroutine	create_sic_section (section, error)
	creates the sic (self interaction correction) section
subroutine	create_low_spin_roks_section (section, error)
	creates the low spin roks section
subroutine	create_ext_pot_section (section, error)
	Creates the section for applying an electrostatic external potential.
subroutine	create_per_efield_section (section, error)
	creates the section for static periodic fields
subroutine	create_efield_section (section, error)
	creates the section for time dependent nonperiodic fields
subroutine	create_ot_section (section, error)
	makes the orbital transformation section
subroutine	create_diagonalization_section (section, error)
	creates the diagonalization section
subroutine	create_davidson_section (section, error)
subroutine	create_krylov_section (section, error)
subroutine	create_diag_subspace_section (section, error)
subroutine	create_xas_section (section, error)
	makes the input section for core-level spectroscopy simulations
subroutine	create_smear_section (section, error)
	Create CP2K input section for the smearing of occupation numbers.
subroutine	create_mixing_section (section, error)
	Create CP2K input section for the mixing of the density matrix to be used only with diagonalization methods, i.e. not with OT.
subroutine	create_rtp_section (section, error)
subroutine	create_constant_env_section (section, error)
subroutine	create_gaussian_env_section (section, error)
subroutine	create_ramp_env_section (section, error)
Variables
LOGICAL, parameter, private	debug_this_module = .TRUE.
CHARACTER(len=*), parameter, private	moduleN = 'input_cp2k_dft'

---

Detailed Description

function that build the dft section of the input

History

10.2005 moved out of input_cp2k [fawzi]

Author:

fawzi

---

Function Documentation

subroutine input_cp2k_dft::create_admm_block_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 2987 of file input_cp2k_dft.f90.

References input_constants::do_admm_block_aux_basis_off, input_constants::do_admm_block_aux_basis_on, input_constants::do_admm_block_purify_blocked, input_constants::do_admm_block_purify_full, input_constants::do_admm_block_purify_off, input_keyword_types::keyword_create(), and input_section_types::section_add_keyword().

Referenced by create_admm_section().

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subroutine input_cp2k_dft::create_admm_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 2925 of file input_cp2k_dft.f90.

References create_admm_block_section(), input_constants::do_admm_basis_set_projection, input_constants::do_admm_block_density_matrix, input_constants::do_admm_purify_cauchy, input_constants::do_admm_purify_cauchy_subspace, input_constants::do_admm_purify_mo_diag, input_constants::do_admm_purify_mo_no_diag, input_constants::do_admm_purify_none, bibliography::Guidon2010, input_keyword_types::keyword_create(), and input_section_types::section_add_keyword().

Referenced by create_dft_section().

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subroutine input_cp2k_dft::create_becke_restraint_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 3798 of file input_cp2k_dft.f90.

References input_constants::add_last_numeric, cp_output_handling::cp_print_key_section_create(), input_constants::do_ddapc_constraint, input_constants::do_ddapc_restraint, input_constants::do_full_density, input_constants::do_spin_density, input_keyword_types::keyword_create(), input_constants::low_print_level, and input_section_types::section_add_keyword().

Referenced by create_qs_section().

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subroutine,public input_cp2k_dft::create_bsse_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)

Create the BSSE section for counterpoise correction.

Parameters:

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

Author:

teo

Definition at line 5003 of file input_cp2k_dft.f90.

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

Referenced by input_cp2k_force_eval::create_force_eval_section().

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subroutine input_cp2k_dft::create_center_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Parameters:

error

variable to control error logging, stopping,... see module cp_error_handling

Author:

tlaino

Definition at line 582 of file input_cp2k_dft.f90.

References input_keyword_types::keyword_create(), input_section_types::section_add_keyword(), input_constants::weight_type_mass, and input_constants::weight_type_unit.

Referenced by create_sphere_section().

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subroutine input_cp2k_dft::create_chebyshev_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the DOS section

Author:

Joost VandeVondele, Jinwoong Cha [2012-10]

Definition at line 4724 of file input_cp2k_dft.f90.

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

Referenced by create_ls_scf_section().

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subroutine input_cp2k_dft::create_constant_env_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 7494 of file input_cp2k_dft.f90.

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

Referenced by create_efield_section().

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subroutine input_cp2k_dft::create_coulomb_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Create the COULOMB se section.

Parameters:

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

Author:

Teodoro Laino [tlaino]

Date:

03.2009

Definition at line 3300 of file input_cp2k_dft.f90.

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

Referenced by create_se_control_section().

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subroutine input_cp2k_dft::create_davidson_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 6351 of file input_cp2k_dft.f90.

References input_keyword_types::keyword_create(), input_constants::ot_precond_full_all, input_constants::ot_precond_full_single_inverse, input_constants::ot_precond_none, input_constants::ot_precond_solver_default, input_constants::ot_precond_solver_direct, input_constants::ot_precond_solver_inv_chol, input_constants::ot_precond_solver_sainv, input_section_types::section_add_keyword(), and bibliography::VandeVondele2003.

Referenced by create_diagonalization_section().

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subroutine input_cp2k_dft::create_ddapc_restraint_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 3719 of file input_cp2k_dft.f90.

References input_constants::add_last_numeric, cp_output_handling::cp_print_key_section_create(), input_constants::do_ddapc_constraint, input_constants::do_ddapc_restraint, input_constants::do_full_density, input_constants::do_spin_density, input_keyword_types::keyword_create(), input_constants::low_print_level, and input_section_types::section_add_keyword().

Referenced by create_qs_section().

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subroutine input_cp2k_dft::create_density_fitting_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 3639 of file input_cp2k_dft.f90.

References input_constants::add_last_numeric, bibliography::Blochl1995, cp_output_handling::cp_print_key_section_create(), input_constants::high_print_level, input_keyword_types::keyword_create(), and input_section_types::section_add_keyword().

Referenced by create_dft_section().

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subroutine,public input_cp2k_dft::create_dft_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)

creates the dft section

Parameters:

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

Author:

fawzi

Definition at line 241 of file input_cp2k_dft.f90.

References input_val_types::char_t, create_admm_section(), create_density_fitting_section(), create_efield_section(), create_ext_pot_section(), create_implicit_solv_section(), create_kg_section(), create_localize_section(), create_low_spin_roks_section(), create_ls_scf_section(), create_mgrid_section(), create_per_efield_section(), input_cp2k_poisson::create_poisson_section(), create_print_dft_section(), create_qs_section(), create_relativistic_section(), create_rtp_section(), create_scf_section(), create_scp_section(), create_sic_section(), create_tddfpt_section(), create_xas_section(), input_cp2k_xc::create_xc_section(), input_keyword_types::keyword_create(), input_constants::no_excitations, input_constants::plus_u_lowdin, input_constants::plus_u_mulliken, input_constants::plus_u_mulliken_charges, input_section_types::section_add_keyword(), and input_constants::tddfpt_excitations.

Referenced by cp_control_utils::write_dft_control().

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subroutine input_cp2k_dft::create_dftb_control_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 2765 of file input_cp2k_dft.f90.

References create_dftb_parameter_section(), bibliography::Elstner1998, bibliography::Hu2007, input_keyword_types::keyword_create(), bibliography::Porezag1995, input_section_types::section_add_keyword(), bibliography::Seifert1996, and bibliography::Zhechkov2005.

Referenced by create_qs_section().

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subroutine input_cp2k_dft::create_dftb_parameter_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 3055 of file input_cp2k_dft.f90.

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

Referenced by create_dftb_control_section().

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subroutine input_cp2k_dft::create_diag_subspace_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 6513 of file input_cp2k_dft.f90.

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

Referenced by create_diagonalization_section().

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subroutine input_cp2k_dft::create_diagonalization_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the diagonalization section

History

10.2008 created [JGH]

Definition at line 6230 of file input_cp2k_dft.f90.

References create_davidson_section(), create_diag_subspace_section(), create_krylov_section(), create_ot_section(), input_constants::diag_block_davidson, input_constants::diag_block_krylov, input_constants::diag_ot, input_constants::diag_standard, input_keyword_types::keyword_create(), input_section_types::section_add_keyword(), and bibliography::Stewart1982.

Referenced by create_scf_section().

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subroutine input_cp2k_dft::create_efield_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the section for time dependent nonperiodic fields

Parameters:

error

variable to control error logging, stopping,... see module cp_error_handling

Author:

Florian Schiffmann

Definition at line 5749 of file input_cp2k_dft.f90.

References input_constants::constant_env, create_constant_env_section(), create_gaussian_env_section(), create_ramp_env_section(), input_constants::gaussian_env, input_keyword_types::keyword_create(), input_constants::ramp_env, and input_section_types::section_add_keyword().

Referenced by create_dft_section().

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subroutine,public input_cp2k_dft::create_ep_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)

creates an ep section

Parameters:

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

Author:

fawzi

Definition at line 71 of file input_cp2k_dft.f90.

References cp_output_handling::cp_print_key_section_create(), input_constants::debug_print_level, input_keyword_types::keyword_create(), input_constants::medium_print_level, and input_section_types::section_add_keyword().

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subroutine input_cp2k_dft::create_exchange_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Create the EXCHANGE se section.

Parameters:

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

Author:

Teodoro Laino [tlaino]

Date:

03.2009

Definition at line 3354 of file input_cp2k_dft.f90.

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

Referenced by create_se_control_section().

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subroutine input_cp2k_dft::create_ext_pot_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Creates the section for applying an electrostatic external potential.

Author:

teo

Date:

12.2009

Definition at line 5623 of file input_cp2k_dft.f90.

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

Referenced by create_dft_section().

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subroutine input_cp2k_dft::create_gaussian_env_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 7534 of file input_cp2k_dft.f90.

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

Referenced by create_efield_section().

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subroutine input_cp2k_dft::create_gspace_interp_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the interpolation section for the periodic QM/MM

Parameters:

error

variable to control error logging, stopping,... see module cp_error_handling

Author:

tlaino

Definition at line 5156 of file input_cp2k_dft.f90.

References input_constants::add_last_numeric, cp_output_handling::cp_print_key_section_create(), input_keyword_types::keyword_create(), input_constants::medium_print_level, input_constants::no_precond, input_constants::precond_spl3_1, input_constants::precond_spl3_2, input_constants::precond_spl3_3, input_constants::precond_spl3_aint, input_constants::precond_spl3_aint2, and input_section_types::section_add_keyword().

Referenced by create_print_dft_section().

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subroutine input_cp2k_dft::create_harris_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

This section specifies the flags for the harris functional.

Parameters:

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

Author:

Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)

Definition at line 5243 of file input_cp2k_dft.f90.

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

Referenced by create_qs_section().

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subroutine input_cp2k_dft::create_implicit_solv_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Implicit Solvation Model.

Parameters:

error

variable to control error logging, stopping,... see module cp_error_handling

Author:

tlaino

Definition at line 485 of file input_cp2k_dft.f90.

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

Referenced by create_dft_section().

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subroutine,public input_cp2k_dft::create_interp_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)

creates the interpolation section

Parameters:

error

variable to control error logging, stopping,... see module cp_error_handling

Author:

tlaino

Definition at line 5398 of file input_cp2k_dft.f90.

References input_constants::add_last_numeric, cp_output_handling::cp_print_key_section_create(), input_keyword_types::keyword_create(), input_constants::medium_print_level, input_constants::no_precond, input_constants::precond_spl3_1, input_constants::precond_spl3_2, input_constants::precond_spl3_3, input_constants::precond_spl3_aint, input_constants::precond_spl3_aint2, input_constants::pw_interp, input_section_types::section_add_keyword(), input_constants::spline3_nopbc_interp, and input_constants::spline3_pbc_interp.

Referenced by input_cp2k_properties_dft::create_current_section(), input_cp2k_properties_dft::create_epr_section(), create_mgrid_section(), input_cp2k_properties_dft::create_nmr_section(), and input_cp2k_properties_dft::create_spin_spin_section().

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subroutine input_cp2k_dft::create_kg_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the KG section

Author:

Martin Haeufel [2012.07]

Definition at line 4486 of file input_cp2k_dft.f90.

References bibliography::Brelaz1979, cp_output_handling::cp_print_key_section_create(), bibliography::Iannuzzi2006, input_keyword_types::keyword_create(), input_constants::low_print_level, and input_section_types::section_add_keyword().

Referenced by create_dft_section().

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subroutine input_cp2k_dft::create_krylov_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 6444 of file input_cp2k_dft.f90.

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

Referenced by create_diagonalization_section().

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subroutine,public input_cp2k_dft::create_localize_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)

parameters fo the localization of wavefunctions

History

03.2005 created [MI]

Definition at line 642 of file input_cp2k_dft.f90.

References input_constants::add_last_numeric, cp_output_handling::cp_print_key_section_create(), input_cp2k_mm::create_dipoles_section(), create_molecular_states_section(), create_wannier_states_section(), input_constants::debug_print_level, input_constants::do_loc_both, input_constants::do_loc_crazy, input_constants::do_loc_direct, input_constants::do_loc_homo, input_constants::do_loc_jacobi, input_constants::do_loc_l1_norm_sd, input_constants::do_loc_lumo, input_constants::do_loc_max, input_constants::do_loc_min, input_constants::do_loc_none, input_keyword_types::keyword_create(), input_constants::low_print_level, input_constants::op_loc_berry, input_constants::op_loc_boys, input_constants::op_loc_pipek, print_wanniers(), and input_section_types::section_add_keyword().

Referenced by create_dft_section(), and create_xas_section().

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subroutine input_cp2k_dft::create_low_spin_roks_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the low spin roks section

Author:

Joost VandeVondele

Definition at line 5578 of file input_cp2k_dft.f90.

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

Referenced by create_dft_section().

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subroutine input_cp2k_dft::create_lr_corr_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Create the COULOMB se section.

Parameters:

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

Author:

Teodoro Laino [tlaino]

Date:

03.2009

Definition at line 3248 of file input_cp2k_dft.f90.

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

Referenced by create_se_control_section().

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subroutine input_cp2k_dft::create_ls_curvy_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the curvy_steps section in linear scaling scf

Author:

Florian Schiffmann [2012-10]

Definition at line 4809 of file input_cp2k_dft.f90.

References input_keyword_types::keyword_create(), input_constants::ls_scf_line_search_3point, input_constants::ls_scf_line_search_3point_2d, input_section_types::section_add_keyword(), and bibliography::Shao2003.

Referenced by create_ls_scf_section().

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subroutine input_cp2k_dft::create_ls_scf_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the linear scaling scf section

Author:

Joost VandeVondele [2010-10]

Definition at line 4553 of file input_cp2k_dft.f90.

References create_chebyshev_section(), create_ls_curvy_section(), input_keyword_types::keyword_create(), input_constants::ls_cluster_atomic, input_constants::ls_cluster_molecular, input_constants::ls_s_inversion_hotelling, input_constants::ls_s_inversion_sign_sqrt, input_constants::ls_s_preconditioner_atomic, input_constants::ls_s_preconditioner_molecular, input_constants::ls_s_preconditioner_none, input_constants::ls_scf_ns, input_constants::ls_scf_trs4, bibliography::Niklasson2003, input_section_types::section_add_keyword(), and bibliography::VandeVondele2012.

Referenced by create_dft_section().

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subroutine input_cp2k_dft::create_mgrid_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the multigrid

Parameters:

error

variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 5289 of file input_cp2k_dft.f90.

References cp_units::cp_unit_to_cp2k(), create_interp_section(), input_cp2k_rsgrid::create_rsgrid_section(), input_keyword_types::keyword_create(), and input_section_types::section_add_keyword().

Referenced by create_dft_section().

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subroutine input_cp2k_dft::create_mixing_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Create CP2K input section for the mixing of the density matrix to be used only with diagonalization methods, i.e. not with OT.

Author:

MI

Date:

20.02.2009

Version:

1.0

Definition at line 7010 of file input_cp2k_dft.f90.

References input_constants::broy_mix, input_constants::broy_mix_new, input_constants::direct_p_mix, input_constants::kerker_mix, input_keyword_types::keyword_create(), input_constants::multisec_mix, input_constants::no_mix, input_constants::pulay_mix, and input_section_types::section_add_keyword().

Referenced by create_diag_subspace_section(), create_scf_section(), and create_xas_section().

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subroutine input_cp2k_dft::create_mo_cubes_section	(	TYPE(section_type),pointer	print_key,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the input section for dealing with homo lumos, including dumping cubes

Definition at line 1914 of file input_cp2k_dft.f90.

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

Referenced by create_print_dft_section().

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subroutine input_cp2k_dft::create_molecular_states_section	(	TYPE(section_type),pointer	print_key,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the input section for the molecular states

Parameters:

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

Author:

teo

Definition at line 2188 of file input_cp2k_dft.f90.

References cp_output_handling::cp_print_key_section_create(), input_constants::high_print_level, bibliography::Hunt2003, input_keyword_types::keyword_create(), and input_section_types::section_add_keyword().

Referenced by create_localize_section(), and create_print_dft_section().

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subroutine input_cp2k_dft::create_mulliken_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 3597 of file input_cp2k_dft.f90.

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

Referenced by create_qs_section().

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subroutine input_cp2k_dft::create_ot_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

makes the orbital transformation section

History

11.2004 created [Joost VandeVondele]

Definition at line 5835 of file input_cp2k_dft.f90.

References input_keyword_types::keyword_create(), input_constants::ls_2pnt, input_constants::ls_3pnt, input_constants::ls_gold, input_constants::ls_none, input_constants::ot_algo_irac, input_constants::ot_algo_taylor_or_diag, input_constants::ot_chol_irac, input_constants::ot_lwdn_irac, input_constants::ot_mini_broyden, input_constants::ot_mini_cg, input_constants::ot_mini_diis, input_constants::ot_mini_sd, input_constants::ot_poly_irac, input_constants::ot_precond_full_all, input_constants::ot_precond_full_kinetic, input_constants::ot_precond_full_single, input_constants::ot_precond_full_single_inverse, input_constants::ot_precond_none, input_constants::ot_precond_s_inverse, input_constants::ot_precond_solver_default, input_constants::ot_precond_solver_direct, input_constants::ot_precond_solver_inv_chol, input_constants::ot_precond_solver_sainv, input_constants::ot_precond_sparse_diag, input_constants::ot_precond_sparse_kinetic, input_constants::ot_precond_sparse_kinetic_sainv, input_section_types::section_add_keyword(), bibliography::VandeVondele2003, bibliography::VandeVondele2005a, and bibliography::Weber2008.

Referenced by create_diagonalization_section(), and create_scf_section().

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subroutine input_cp2k_dft::create_outer_scf_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the structure of the section with scf parameters controlling an other loop

Parameters:

section	will contain the scf section
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

Joost VandeVondele [2006.03]

Definition at line 4890 of file input_cp2k_dft.f90.

References input_keyword_types::keyword_create(), input_constants::outer_scf_becke_constraint, input_constants::outer_scf_ddapc_constraint, input_constants::outer_scf_none, input_constants::outer_scf_optimizer_bisect, input_constants::outer_scf_optimizer_diis, input_constants::outer_scf_optimizer_none, input_constants::outer_scf_optimizer_sd, input_constants::outer_scf_s2_constraint, input_constants::outer_scf_scp, and input_section_types::section_add_keyword().

Referenced by create_scf_section().

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subroutine input_cp2k_dft::create_per_efield_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the section for static periodic fields

Parameters:

error

variable to control error logging, stopping,... see module cp_error_handling

Author:

Florian Schiffmann

Definition at line 5701 of file input_cp2k_dft.f90.

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

Referenced by create_dft_section().

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subroutine input_cp2k_dft::create_print_bsse_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Create the print bsse section.

Parameters:

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

Author:

teo

Definition at line 5111 of file input_cp2k_dft.f90.

References input_constants::add_last_numeric, cp_output_handling::cp_print_key_section_create(), input_constants::low_print_level, and input_constants::silent_print_level.

Referenced by create_bsse_section().

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subroutine input_cp2k_dft::create_print_dft_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Create the print dft section.

Parameters:

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

Author:

teo

Definition at line 977 of file input_cp2k_dft.f90.

References cp_output_handling::cp_print_key_section_create(), cp_units::cp_unit_to_cp2k(), input_cp2k_mm::create_dipoles_section(), create_gspace_interp_section(), create_mo_cubes_section(), create_molecular_states_section(), input_cp2k_atom::create_powell_section(), create_stm_section(), create_wannier_states_section(), create_wfn_mix_section(), input_constants::debug_print_level, bibliography::Dudarev1997, bibliography::Dudarev1998, input_constants::high_print_level, input_keyword_types::keyword_create(), bibliography::Krack2000, bibliography::Krack2002, input_constants::medium_print_level, print_wanniers(), input_section_types::section_add_keyword(), and input_constants::silent_print_level.

Referenced by create_dft_section().

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subroutine,public input_cp2k_dft::create_qs_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)

creates the input section for the qs part

Parameters:

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

Author:

teo

Definition at line 2304 of file input_cp2k_dft.f90.

References bibliography::Brelaz1979, create_becke_restraint_section(), create_ddapc_restraint_section(), create_dftb_control_section(), input_cp2k_distribution::create_distribution_section(), create_harris_section(), create_mulliken_section(), create_s2_restraint_section(), create_scptb_control_section(), create_se_control_section(), bibliography::Dewar1977, bibliography::Dewar1985, input_constants::do_gapw_gcs, input_constants::do_gapw_gct, input_constants::do_gapw_log, input_constants::do_method_am1, input_constants::do_method_dftb, input_constants::do_method_gapw, input_constants::do_method_gapw_xc, input_constants::do_method_gpw, input_constants::do_method_lripaw, input_constants::do_method_mndo, input_constants::do_method_mndod, input_constants::do_method_ofgpw, input_constants::do_method_pdg, input_constants::do_method_pm3, input_constants::do_method_pm6, input_constants::do_method_pnnl, input_constants::do_method_rm1, input_constants::do_method_scptb, input_constants::do_ppl_analytic, input_constants::do_ppl_grid, input_constants::do_pw_grid_blocked_false, input_constants::do_pw_grid_blocked_free, input_constants::do_pw_grid_blocked_true, input_constants::do_pwgrid_ns_fullspace, input_constants::do_pwgrid_ns_halfspace, input_constants::do_pwgrid_spherical, bibliography::Iannuzzi2006, input_keyword_types::keyword_create(), bibliography::Kolafa2004, bibliography::Krack2000, bibliography::Lippert1997, bibliography::Lippert1999, bibliography::Repasky2002, bibliography::Rocha2006, bibliography::Schenter2008, input_section_types::section_add_keyword(), bibliography::Stewart1989, bibliography::Stewart2007, bibliography::Thiel1992, bibliography::VandeVondele2005a, bibliography::VandeVondele2006, input_constants::wfi_aspc_nr, input_constants::wfi_frozen_method_nr, input_constants::wfi_linear_p_method_nr, input_constants::wfi_linear_ps_method_nr, input_constants::wfi_linear_wf_method_nr, input_constants::wfi_ps_method_nr, input_constants::wfi_use_guess_method_nr, input_constants::wfi_use_prev_p_method_nr, input_constants::wfi_use_prev_rho_r_method_nr, and input_constants::wfi_use_prev_wf_method_nr.

Referenced by create_dft_section().

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subroutine input_cp2k_dft::create_ramp_env_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 7574 of file input_cp2k_dft.f90.

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

Referenced by create_efield_section().

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subroutine,public input_cp2k_dft::create_relativistic_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)

creates the input section for the relativistic part

Parameters:

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

Author:

jens

Definition at line 4090 of file input_cp2k_dft.f90.

References input_keyword_types::keyword_create(), input_constants::rel_dkh, input_constants::rel_none, input_constants::rel_pot_erfc, input_constants::rel_pot_full, input_constants::rel_trans_atom, input_constants::rel_trans_full, input_constants::rel_trans_molecule, and input_section_types::section_add_keyword().

Referenced by create_dft_section().

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subroutine input_cp2k_dft::create_rtp_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 7276 of file input_cp2k_dft.f90.

References input_constants::add_last_numeric, cp_output_handling::cp_print_key_section_create(), input_constants::do_arnoldi, input_constants::do_cn, input_constants::do_diag, input_constants::do_em, input_constants::do_etrs, input_constants::do_pade, input_constants::do_taylor, input_constants::extr_mos, input_constants::extr_s_ks, input_keyword_types::keyword_create(), bibliography::Kunert2003, input_constants::low_print_level, input_section_types::section_add_keyword(), input_constants::use_restart_wfn, input_constants::use_rt_restart, and input_constants::use_scf_wfn.

Referenced by create_dft_section().

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subroutine input_cp2k_dft::create_s2_restraint_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 3877 of file input_cp2k_dft.f90.

References input_constants::do_s2_constraint, input_constants::do_s2_restraint, input_keyword_types::keyword_create(), and input_section_types::section_add_keyword().

Referenced by create_qs_section().

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subroutine,public input_cp2k_dft::create_scf_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)

creates the structure of the section with the dft scf parameters

Parameters:

section	will contain the scf section
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 4158 of file input_cp2k_dft.f90.

References input_constants::add_last_numeric, input_constants::atomic_guess, input_constants::cholesky_inverse, input_constants::cholesky_off, input_constants::cholesky_reduce, input_constants::cholesky_restore, input_constants::core_guess, cp_output_handling::cp_print_key_section_create(), create_diagonalization_section(), create_mixing_section(), create_ot_section(), create_outer_scf_section(), create_smear_section(), input_constants::densities_guess, input_constants::general_roks, input_constants::high_print_level, input_constants::high_spin_roks, input_constants::history_guess, input_keyword_types::keyword_create(), input_constants::low_print_level, input_constants::medium_print_level, input_constants::mopac_guess, input_constants::no_guess, input_constants::random_guess, input_constants::restart_guess, input_section_types::section_add_keyword(), and input_constants::sparse_guess.

Referenced by create_dft_section(), and scf_control_types::scf_c_write_parameters().

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subroutine input_cp2k_dft::create_scp_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 2718 of file input_cp2k_dft.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(), and input_section_types::section_add_keyword().

Referenced by create_dft_section().

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subroutine input_cp2k_dft::create_scptb_control_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 2837 of file input_cp2k_dft.f90.

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

Referenced by create_qs_section().

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subroutine input_cp2k_dft::create_screening_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Create the SCREENING se section.

Parameters:

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

Author:

Teodoro Laino [tlaino]

Date:

03.2009

Definition at line 3410 of file input_cp2k_dft.f90.

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

Referenced by create_se_control_section().

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subroutine input_cp2k_dft::create_se_control_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 3110 of file input_cp2k_dft.f90.

References create_coulomb_section(), create_exchange_section(), create_lr_corr_section(), create_screening_section(), create_se_ga_section(), create_se_memory_section(), create_se_print_section(), input_constants::do_se_IS_kdso, input_constants::do_se_IS_kdso_d, input_constants::do_se_IS_slater, input_constants::do_se_lr_ewald, input_constants::do_se_lr_ewald_gks, input_constants::do_se_lr_ewald_r3, input_constants::do_se_lr_none, input_keyword_types::keyword_create(), and input_section_types::section_add_keyword().

Referenced by create_qs_section().

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subroutine input_cp2k_dft::create_se_ga_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the input section for use with the GA part of the code

Parameters:

section

the section to create

Author:

Teodoro Laino [tlaino] - University of Zurich - 05.2008

Definition at line 3505 of file input_cp2k_dft.f90.

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

Referenced by create_se_control_section().

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subroutine input_cp2k_dft::create_se_memory_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the input section for the se-memory part integral storage

Parameters:

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

Author:

Teodoro Laino [tlaino] - University of Zurich - 05.2008

Definition at line 3545 of file input_cp2k_dft.f90.

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

Referenced by create_se_control_section().

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subroutine input_cp2k_dft::create_se_print_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Create the print se section.

Parameters:

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

Author:

teo

Definition at line 3454 of file input_cp2k_dft.f90.

References cp_output_handling::cp_print_key_section_create(), and input_constants::high_print_level.

Referenced by create_se_control_section().

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subroutine input_cp2k_dft::create_sic_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the sic (self interaction correction) section

Parameters:

error

variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 5503 of file input_cp2k_dft.f90.

References bibliography::Avezac2005, input_keyword_types::keyword_create(), bibliography::Perdew1981, input_section_types::section_add_keyword(), input_constants::sic_ad, input_constants::sic_eo, input_constants::sic_list_all, input_constants::sic_list_unpaired, input_constants::sic_mauri_spz, input_constants::sic_mauri_us, input_constants::sic_none, and bibliography::VandeVondele2005b.

Referenced by create_dft_section(), and create_tddfpt_section().

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subroutine input_cp2k_dft::create_smear_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Create CP2K input section for the smearing of occupation numbers.

Author:

Matthias Krack (MK)

Date:

27.08.2008

Version:

1.0

Definition at line 6880 of file input_cp2k_dft.f90.

References cp_units::cp_unit_to_cp2k(), input_keyword_types::keyword_create(), input_section_types::section_add_keyword(), input_constants::smear_energy_window, input_constants::smear_fermi_dirac, and input_constants::smear_list.

Referenced by create_scf_section(), and create_xas_section().

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subroutine input_cp2k_dft::create_sphere_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Create Sphere cavity.

Parameters:

error

variable to control error logging, stopping,... see module cp_error_handling

Author:

tlaino

Definition at line 541 of file input_cp2k_dft.f90.

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

Referenced by create_implicit_solv_section().

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subroutine input_cp2k_dft::create_stm_section	(	TYPE(section_type),pointer	print_key,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 1996 of file input_cp2k_dft.f90.

References cp_output_handling::cp_print_key_section_create(), input_constants::high_print_level, input_keyword_types::keyword_create(), input_constants::orb_dx2, input_constants::orb_dxy, input_constants::orb_dy2, input_constants::orb_dyz, input_constants::orb_dz2, input_constants::orb_dzx, input_constants::orb_px, input_constants::orb_py, input_constants::orb_pz, input_constants::orb_s, and input_section_types::section_add_keyword().

Referenced by create_print_dft_section().

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subroutine input_cp2k_dft::create_tddfpt_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

creates the input section for the tddfpt part

Parameters:

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

Author:

teo

Definition at line 3930 of file input_cp2k_dft.f90.

References create_sic_section(), input_cp2k_xc::create_xc_section(), bibliography::Iannuzzi2005, input_keyword_types::keyword_create(), input_constants::oe_gllb, input_constants::oe_lb, input_constants::oe_none, input_constants::oe_saop, input_constants::oe_sic, input_section_types::section_add_keyword(), input_constants::tddfpt_davidson, input_constants::tddfpt_lanczos, input_constants::tddfpt_singlet, and input_constants::tddfpt_triplet.

Referenced by create_dft_section().

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subroutine input_cp2k_dft::create_wannier_states_section	(	TYPE(section_type),pointer	print_key,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 2243 of file input_cp2k_dft.f90.

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

Referenced by create_localize_section(), and create_print_dft_section().

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subroutine input_cp2k_dft::create_wfn_mix_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 2072 of file input_cp2k_dft.f90.

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

Referenced by create_print_dft_section().

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subroutine input_cp2k_dft::create_xas_section	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

makes the input section for core-level spectroscopy simulations

History

03.2005 created [MI]

Definition at line 6589 of file input_cp2k_dft.f90.

References input_constants::add_last_numeric, cp_output_handling::cp_print_key_section_create(), create_localize_section(), create_mixing_section(), create_smear_section(), input_constants::high_print_level, bibliography::Iannuzzi2007, input_keyword_types::keyword_create(), input_constants::low_print_level, print_wanniers(), input_section_types::section_add_keyword(), input_constants::xas_1s_type, input_constants::xas_2p_type, input_constants::xas_2s_type, input_constants::xas_dip_len2, input_constants::xas_dip_vel, input_constants::xas_dscf, input_constants::xas_none, input_constants::xas_scf_default, input_constants::xas_scf_general, input_constants::xas_tp_fh, input_constants::xas_tp_hh, input_constants::xas_tp_xfh, input_constants::xas_tp_xhh, and input_constants::xes_tp_val.

Referenced by create_dft_section().

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subroutine,public input_cp2k_dft::print_wanniers	(	TYPE(section_type),pointer	section,
		TYPE(cp_error_type),intent(inout)	error
	)

Controls the printing of the basic info coming from the LOCALIZE section.

Parameters:

error

variable to control error logging, stopping,... see module cp_error_handling

Author:

teo

Definition at line 882 of file input_cp2k_dft.f90.

References input_cp2k_motion::add_format_keyword(), input_constants::add_last_numeric, cp_output_handling::cp_print_key_section_create(), input_constants::high_print_level, input_keyword_types::keyword_create(), and input_section_types::section_add_keyword().

Referenced by create_localize_section(), create_print_dft_section(), and create_xas_section().

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---

Variable Documentation

LOGICAL,parameter,private input_cp2k_dft::debug_this_module = .TRUE.

Definition at line 54 of file input_cp2k_dft.f90.

CHARACTER(len=*),parameter,private input_cp2k_dft::moduleN = 'input_cp2k_dft'

Definition at line 55 of file input_cp2k_dft.f90.