external_potential_types Namespace Reference

Definition of the atomic potential types. More...

Classes
struct	all_potential_type
struct	fist_potential_type
struct	gth_potential_type
struct	all_potential_p_type
struct	gth_potential_p_type
interface	allocate_potential
interface	deallocate_potential
interface	get_potential
interface	init_potential
interface	read_potential
interface	set_potential
interface	write_potential
Functions
subroutine	allocate_all_potential (potential, error)
	Allocate an atomic all-electron potential data set.
subroutine	allocate_fist_potential (potential, error)
	Allocate an effective charge and inducible dipole potential data set.
subroutine	allocate_gth_potential (potential, error)
	Allocate an atomic GTH potential data set.
subroutine	deallocate_all_potential (potential, error)
	Deallocate an atomic all-electron potential data set.
subroutine	deallocate_fist_potential (potential, error)
	Deallocate an effective charge and inducible dipole potential data set.
subroutine	deallocate_gth_potential (potential, error)
	Deallocate an atomic GTH potential data set.
subroutine	get_all_potential (potential, name, alpha_core_charge, ccore_charge, core_charge_radius, z, zeff, zeff_correction, elec_conf)
	Get attributes of an all-electron potential data set.
subroutine	get_fist_potential (potential, name, apol, cpol, mm_radius, qeff, qmmm_corr_radius, qmmm_radius)
	Get attributes of an effective point charge and inducible dipole potential.
subroutine	get_gth_potential (potential, name, alpha_core_charge, alpha_ppl, ccore_charge, cerf_ppl, core_charge_radius, ppl_radius, ppnl_radius, lppnl, lprj_ppnl_max, nexp_ppl, nppnl, nprj_ppnl_max, z, zeff, zeff_correction, ppl_present, ppnl_present, alpha_ppnl, cexp_ppl, elec_conf, nprj_ppnl, cprj, cprj_ppnl, vprj_ppnl, hprj_ppnl, lpot_present, nexp_lpot, alpha_lpot, nct_lpot, cval_lpot, lsd_present, nexp_lsd, alpha_lsd, nct_lsd, cval_lsd, nlcc_present, nexp_nlcc, alpha_nlcc, nct_nlcc, cval_nlcc)
	Get attributes of a GTH potential data set.
subroutine	init_cprj_ppnl (potential, error)
	Initialise the coefficients of the projectors of the non-local part of the GTH pseudopotential and the transformation matrices for Cartesian overlap integrals between the orbital basis functions and the projector functions.
subroutine	init_gth_potential (potential, error)
	Initialise a GTH potential data set structure.
subroutine	init_vprj_ppnl (potential, error)
	Initialise the h(i,j) projector coefficients of the non-local part of the GTH pseudopotential.
subroutine	init_all_potential (potential, itype, zeff, zeff_correction, error)
subroutine	read_all_potential (element_symbol, potential_name, potential, zeff_correction, para_env, dft_section, potential_section, error)
	Read an atomic all-electron potential data set.
subroutine	read_gth_potential (element_symbol, potential_name, potential, zeff_correction, para_env, dft_section, potential_section, error)
	Read an atomic GTH potential data set.
subroutine, public	set_default_all_potential (potential, z, zeff_correction, error)
subroutine	set_all_potential (potential, name, alpha_core_charge, ccore_charge, core_charge_radius, z, zeff, zeff_correction, elec_conf)
	Set the attributes of an all-electron potential data set.
subroutine	set_fist_potential (potential, apol, cpol, qeff, mm_radius, qmmm_corr_radius, qmmm_radius)
	Set the attributes of an effective charge and inducible point dipole potential data set.
subroutine	set_gth_potential (potential, name, alpha_core_charge, alpha_ppl, ccore_charge, cerf_ppl, core_charge_radius, ppl_radius, ppnl_radius, lppnl, lprj_ppnl_max, nexp_ppl, nppnl, nprj_ppnl_max, z, zeff, zeff_correction, alpha_ppnl, cexp_ppl, elec_conf, nprj_ppnl, cprj, cprj_ppnl, vprj_ppnl, hprj_ppnl)
	Set the attributes of a GTH potential data set.
subroutine	write_all_potential (potential, output_unit, error)
subroutine	write_gth_potential (potential, output_unit, error)
Variables
CHARACTER(len=*), parameter, private	moduleN = 'external_potential_types'

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Detailed Description

Definition of the atomic potential types.

History

GT, 22.09.2002: added elp_potential_types

Author:

Matthias Krack (04.07.2000)

---

Function Documentation

subroutine external_potential_types::allocate_all_potential	(	TYPE(all_potential_type),pointer	potential,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Allocate an atomic all-electron potential data set.

Author:

MK

Date:

25.07.2000,

Version:

1.0

Definition at line 226 of file external_potential_types.f90.

subroutine external_potential_types::allocate_fist_potential	(	TYPE(fist_potential_type),pointer	potential,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Allocate an effective charge and inducible dipole potential data set.

Author:

Toon.Verstraelen@gmail.com

Date:

05.03.2010

Definition at line 254 of file external_potential_types.f90.

subroutine external_potential_types::allocate_gth_potential	(	TYPE(gth_potential_type),pointer	potential,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Allocate an atomic GTH potential data set.

Author:

MK

Date:

25.07.2000

Version:

1.0

Definition at line 287 of file external_potential_types.f90.

subroutine external_potential_types::deallocate_all_potential	(	TYPE(all_potential_type),pointer	potential,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Deallocate an atomic all-electron potential data set.

Author:

MK

Date:

03.11.2000

Version:

1.0

Definition at line 335 of file external_potential_types.f90.

References termination::stop_program().

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subroutine external_potential_types::deallocate_fist_potential	(	TYPE(fist_potential_type),pointer	potential,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Deallocate an effective charge and inducible dipole potential data set.

Author:

Toon.Verstraelen@gmail.com

Date:

05.03.2010

Definition at line 363 of file external_potential_types.f90.

References termination::stop_program().

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subroutine external_potential_types::deallocate_gth_potential	(	TYPE(gth_potential_type),pointer	potential,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Deallocate an atomic GTH potential data set.

Author:

MK

Date:

03.11.2000

Version:

1.0

Definition at line 391 of file external_potential_types.f90.

References termination::stop_program().

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subroutine external_potential_types::get_all_potential	(	TYPE(all_potential_type),pointer	potential,
		CHARACTER(LEN=default_string_length),intent(out),optional	name,
		REAL(KIND=dp),intent(out),optional	alpha_core_charge,
		REAL(KIND=dp),intent(out),optional	ccore_charge,
		REAL(KIND=dp),intent(out),optional	core_charge_radius,
		INTEGER,intent(out),optional	z,
		REAL(KIND=dp),intent(out),optional	zeff,
		REAL(KIND=dp),intent(out),optional	zeff_correction,
		INTEGER,dimension(:),optional,pointer	elec_conf
	)		[private]

Get attributes of an all-electron potential data set.

Author:

MK

Date:

11.01.2002

Version:

1.0

Definition at line 473 of file external_potential_types.f90.

References termination::stop_program().

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subroutine external_potential_types::get_fist_potential	(	TYPE(fist_potential_type),pointer	potential,
		CHARACTER(LEN=default_string_length),intent(out),optional	name,
		REAL(KIND=dp),intent(out),optional	apol,
		REAL(KIND=dp),intent(out),optional	cpol,
		REAL(KIND=dp),intent(out),optional	mm_radius,
		REAL(KIND=dp),intent(out),optional	qeff,
		REAL(KIND=dp),intent(out),optional	qmmm_corr_radius,
		REAL(KIND=dp),intent(out),optional	qmmm_radius
	)		[private]

Get attributes of an effective point charge and inducible dipole potential.

Author:

Toon.Verstraelen@UGent.be

Date:

05.03-2010

Definition at line 517 of file external_potential_types.f90.

References termination::stop_program().

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subroutine external_potential_types::get_gth_potential	(	TYPE(gth_potential_type),pointer	potential,
		CHARACTER(LEN=default_string_length),intent(out),optional	name,
		REAL(KIND=dp),intent(out),optional	alpha_core_charge,
		REAL(KIND=dp),intent(out),optional	alpha_ppl,
		REAL(KIND=dp),intent(out),optional	ccore_charge,
		REAL(KIND=dp),intent(out),optional	cerf_ppl,
		REAL(KIND=dp),intent(out),optional	core_charge_radius,
		REAL(KIND=dp),intent(out),optional	ppl_radius,
		REAL(KIND=dp),intent(out),optional	ppnl_radius,
		INTEGER,intent(out),optional	lppnl,
		INTEGER,intent(out),optional	lprj_ppnl_max,
		INTEGER,intent(out),optional	nexp_ppl,
		INTEGER,intent(out),optional	nppnl,
		INTEGER,intent(out),optional	nprj_ppnl_max,
		INTEGER,intent(out),optional	z,
		REAL(KIND=dp),intent(out),optional	zeff,
		REAL(KIND=dp),intent(out),optional	zeff_correction,
		LOGICAL,intent(out),optional	ppl_present,
		LOGICAL,intent(out),optional	ppnl_present,
		REAL(KIND=dp),dimension(:),optional,pointer	alpha_ppnl,
		REAL(KIND=dp),dimension(:),optional,pointer	cexp_ppl,
		INTEGER,dimension(:),optional,pointer	elec_conf,
		INTEGER,dimension(:),optional,pointer	nprj_ppnl,
		REAL(KIND=dp),dimension(:, :),optional,pointer	cprj,
		REAL(KIND=dp),dimension(:, :),optional,pointer	cprj_ppnl,
		REAL(KIND=dp),dimension(:, :),optional,pointer	vprj_ppnl,
		REAL(KIND=dp),dimension(:, :, :),optional,pointer	hprj_ppnl,
		LOGICAL,intent(out),optional	lpot_present,
		INTEGER,intent(out),optional	nexp_lpot,
		REAL(KIND=dp),dimension(:),optional,pointer	alpha_lpot,
		INTEGER,dimension(:),optional,pointer	nct_lpot,
		REAL(KIND=dp),dimension(:, :),optional,pointer	cval_lpot,
		LOGICAL,intent(out),optional	lsd_present,
		INTEGER,intent(out),optional	nexp_lsd,
		REAL(KIND=dp),dimension(:),optional,pointer	alpha_lsd,
		INTEGER,dimension(:),optional,pointer	nct_lsd,
		REAL(KIND=dp),dimension(:, :),optional,pointer	cval_lsd,
		LOGICAL,intent(out),optional	nlcc_present,
		INTEGER,intent(out),optional	nexp_nlcc,
		REAL(KIND=dp),dimension(:),optional,pointer	alpha_nlcc,
		INTEGER,dimension(:),optional,pointer	nct_nlcc,
		REAL(KIND=dp),dimension(:, :),optional,pointer	cval_nlcc
	)		[private]

Get attributes of a GTH potential data set.

Author:

MK

Date:

11.01.2002

Version:

1.0

Definition at line 553 of file external_potential_types.f90.

References termination::stop_program().

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subroutine external_potential_types::init_all_potential	(	TYPE(all_potential_type),pointer	potential,
		CHARACTER(LEN=*),optional	itype,
		REAL(KIND=dp),optional	zeff,
		REAL(KIND=dp),optional	zeff_correction,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 803 of file external_potential_types.f90.

References timings::timeset().

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subroutine external_potential_types::init_cprj_ppnl	(	TYPE(gth_potential_type),pointer	potential,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Initialise the coefficients of the projectors of the non-local part of the GTH pseudopotential and the transformation matrices for Cartesian overlap integrals between the orbital basis functions and the projector functions.

Author:

MK

Date:

16.10.2000

Version:

1.0

Definition at line 674 of file external_potential_types.f90.

References orbital_pointers::co.

Referenced by init_gth_potential().

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subroutine external_potential_types::init_gth_potential	(	TYPE(gth_potential_type),pointer	potential,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Initialise a GTH potential data set structure.

Author:

MK

Date:

27.10.2000

Version:

1.0

Definition at line 725 of file external_potential_types.f90.

References init_cprj_ppnl(), init_vprj_ppnl(), and timings::timeset().

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subroutine external_potential_types::init_vprj_ppnl	(	TYPE(gth_potential_type),pointer	potential,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Initialise the h(i,j) projector coefficients of the non-local part of the GTH pseudopotential.

Author:

MK

Date:

24.10.2000

Version:

1.0

Definition at line 764 of file external_potential_types.f90.

References orbital_transformation_matrices::orbtramat.

Referenced by init_gth_potential().

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subroutine external_potential_types::read_all_potential	(	CHARACTER(LEN=*),intent(in)	element_symbol,
		CHARACTER(LEN=*),intent(in)	potential_name,
		TYPE(all_potential_type),pointer	potential,
		REAL(KIND=dp)	zeff_correction,
		TYPE(cp_para_env_type),pointer	para_env,
		TYPE(section_vals_type),pointer	dft_section,
		TYPE(section_vals_type),pointer	potential_section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Read an atomic all-electron potential data set.

Author:

MK

Date:

14.05.2000

Version:

1.0

Definition at line 904 of file external_potential_types.f90.

References cp_linked_list_val::cp_sll_val_next(), error, string_utilities::remove_word(), input_section_types::section_vals_get(), termination::stop_program(), and input_val_types::val_get().

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subroutine external_potential_types::read_gth_potential	(	CHARACTER(LEN=*),intent(in)	element_symbol,
		CHARACTER(LEN=*),intent(in)	potential_name,
		TYPE(gth_potential_type),pointer	potential,
		REAL(KIND=dp),intent(in)	zeff_correction,
		TYPE(cp_para_env_type),pointer	para_env,
		TYPE(section_vals_type),pointer	dft_section,
		TYPE(section_vals_type),pointer	potential_section,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Read an atomic GTH potential data set.

Author:

MK

Date:

14.05.2000

Literature

• S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
• C. Hartwigsen, S. Goedecker and J. Hutter, Phys. Rev. B 58, 3641 (1998)

Version:

1.0

Definition at line 1084 of file external_potential_types.f90.

References cp_linked_list_val::cp_sll_val_next(), CPPostcondition, error, bibliography::Goedecker1996, cp_parser_methods::parser_get_next_line(), string_utilities::remove_word(), input_section_types::section_vals_get(), termination::stop_program(), mathlib::symmetrize_matrix(), and input_val_types::val_get().

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subroutine external_potential_types::set_all_potential	(	TYPE(all_potential_type),pointer	potential,
		CHARACTER(LEN=default_string_length),intent(in),optional	name,
		REAL(KIND=dp),intent(in),optional	alpha_core_charge,
		REAL(KIND=dp),intent(in),optional	ccore_charge,
		REAL(KIND=dp),intent(in),optional	core_charge_radius,
		INTEGER,intent(in),optional	z,
		REAL(KIND=dp),intent(in),optional	zeff,
		REAL(KIND=dp),intent(in),optional	zeff_correction,
		INTEGER,dimension(:),optional,pointer	elec_conf
	)		[private]

Set the attributes of an all-electron potential data set.

Author:

MK

Date:

11.01.2002

Version:

1.0

Definition at line 1705 of file external_potential_types.f90.

References termination::stop_program().

Referenced by set_default_all_potential().

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subroutine,public external_potential_types::set_default_all_potential	(	TYPE(all_potential_type),pointer	potential,
		INTEGER,intent(in)	z,
		REAL(KIND=dp)	zeff_correction,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1655 of file external_potential_types.f90.

References periodic_table::ptable, and set_all_potential().

Referenced by atomic_kind_types::read_atomic_kind().

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subroutine external_potential_types::set_fist_potential	(	TYPE(fist_potential_type),pointer	potential,
		REAL(KIND=dp),intent(in),optional	apol,
		REAL(KIND=dp),intent(in),optional	cpol,
		REAL(KIND=dp),intent(in),optional	qeff,
		REAL(KIND=dp),intent(in),optional	mm_radius,
		REAL(KIND=dp),intent(in),optional	qmmm_corr_radius,
		REAL(KIND=dp),intent(in),optional	qmmm_radius
	)		[private]

Set the attributes of an effective charge and inducible point dipole potential data set.

Author:

Toon.Verstraelen@gmail.com

Date:

05.03.2010

Definition at line 1755 of file external_potential_types.f90.

References termination::stop_program().

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subroutine external_potential_types::set_gth_potential	(	TYPE(gth_potential_type),pointer	potential,
		CHARACTER(LEN=default_string_length),intent(in),optional	name,
		REAL(KIND=dp),intent(in),optional	alpha_core_charge,
		REAL(KIND=dp),intent(in),optional	alpha_ppl,
		REAL(KIND=dp),intent(in),optional	ccore_charge,
		REAL(KIND=dp),intent(in),optional	cerf_ppl,
		REAL(KIND=dp),intent(in),optional	core_charge_radius,
		REAL(KIND=dp),intent(in),optional	ppl_radius,
		REAL(KIND=dp),intent(in),optional	ppnl_radius,
		INTEGER,intent(in),optional	lppnl,
		INTEGER,intent(in),optional	lprj_ppnl_max,
		INTEGER,intent(in),optional	nexp_ppl,
		INTEGER,intent(in),optional	nppnl,
		INTEGER,intent(in),optional	nprj_ppnl_max,
		INTEGER,intent(in),optional	z,
		REAL(KIND=dp),intent(in),optional	zeff,
		REAL(KIND=dp),intent(in),optional	zeff_correction,
		REAL(KIND=dp),dimension(:),optional,pointer	alpha_ppnl,
		REAL(KIND=dp),dimension(:),optional,pointer	cexp_ppl,
		INTEGER,dimension(:),optional,pointer	elec_conf,
		INTEGER,dimension(:),optional,pointer	nprj_ppnl,
		REAL(KIND=dp),dimension(:, :),optional,pointer	cprj,
		REAL(KIND=dp),dimension(:, :),optional,pointer	cprj_ppnl,
		REAL(KIND=dp),dimension(:, :),optional,pointer	vprj_ppnl,
		REAL(KIND=dp),dimension(:, :, :),optional,pointer	hprj_ppnl
	)		[private]

Set the attributes of a GTH potential data set.

Author:

MK

Date:

11.01.2002

Version:

1.0

Definition at line 1788 of file external_potential_types.f90.

References termination::stop_program().

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subroutine external_potential_types::write_all_potential	(	TYPE(all_potential_type),pointer	potential,
		INTEGER,intent(in)	output_unit,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 1853 of file external_potential_types.f90.

subroutine external_potential_types::write_gth_potential	(	TYPE(gth_potential_type),pointer	potential,
		INTEGER,intent(in)	output_unit,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Definition at line 1883 of file external_potential_types.f90.

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Variable Documentation

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

Definition at line 66 of file external_potential_types.f90.