Public Member Functions
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.

elemental 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_local_potential (potential, name, ngau, npol, alpha, cval, radius)
	Get attributes of an atomic local potential data set.

subroutine	get_gth_potential (potential, name, aliases, 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, wprj_ppnl, hprj_ppnl, kprj_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	get_sgp_potential (potential, name, description, aliases, elec_conf, z, zeff, zeff_correction, alpha_core_charge, ccore_charge, core_charge_radius, ppl_radius, ppnl_radius, ppl_present, ppnl_present, ppsl_present, ecp_local, n_local, a_local, c_local, nloc, nrloc, aloc, bloc, ecp_semi_local, sl_lmax, npot, nrpot, apot, bpot, n_nonlocal, nppnl, lmax, is_nonlocal, a_nonlocal, h_nonlocal, c_nonlocal, cprj_ppnl, vprj_ppnl, has_nlcc, n_nlcc, a_nlcc, c_nlcc)
	...

Detailed Description

Definition at line 276 of file external_potential_types.F.

Member Function/Subroutine Documentation

◆ get_all_potential()

subroutine external_potential_types::get_potential::get_all_potential	(	type(all_potential_type), intent(in)	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
	)

Get attributes of an all-electron potential data set.

Parameters

potential	...
name	...
alpha_core_charge	...
ccore_charge	...
core_charge_radius	...
z	...
zeff	...
zeff_correction	...
elec_conf	...

Date: 11.01.2002

Author: MK

Version: 1.0

Definition at line 575 of file external_potential_types.F.

◆ get_fist_potential()

elemental subroutine external_potential_types::get_potential::get_fist_potential	(	type(fist_potential_type), intent(in)	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
	)

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

Parameters

potential	...
name	...
apol	...
cpol	...
mm_radius	...
qeff	...
qmmm_corr_radius	...
qmmm_radius	...

Date: 05.03-2010

Author: Toon..nosp@m.Vers.nosp@m.trael.nosp@m.en@U.nosp@m.Gent..nosp@m.be

Definition at line 614 of file external_potential_types.F.

◆ get_local_potential()

subroutine external_potential_types::get_potential::get_local_potential	(	type(local_potential_type), intent(in)	potential,
		character(len=default_string_length), intent(out), optional	name,
		integer, intent(out), optional	ngau,
		integer, intent(out), optional	npol,
		real(kind=dp), dimension(:), optional, pointer	alpha,
		real(kind=dp), dimension(:, :), optional, pointer	cval,
		real(kind=dp), intent(out), optional	radius
	)

Get attributes of an atomic local potential data set.

Parameters

potential	...
name	...
ngau	...
npol	...
alpha	...
cval	...
radius	...

Date: 24.01.2014

Author: JGH

Version: 1.0

Definition at line 645 of file external_potential_types.F.

◆ get_gth_potential()

subroutine external_potential_types::get_potential::get_gth_potential	(	type(gth_potential_type), intent(in)	potential,
		character(len=default_string_length), intent(out), optional	name,
		character(len=default_string_length), intent(out), optional	aliases,
		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	wprj_ppnl,
		real(kind=dp), dimension(:, :, :), optional, pointer	hprj_ppnl,
		real(kind=dp), dimension(:, :, :), optional, pointer	kprj_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
	)

Get attributes of a GTH potential data set.

Parameters

potential	...
name	...
aliases	...
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	...
wprj_ppnl	...
hprj_ppnl	...
kprj_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	...

Date: 11.01.2002

Author: MK

Version: 1.0

Definition at line 714 of file external_potential_types.F.

◆ get_sgp_potential()

subroutine external_potential_types::get_potential::get_sgp_potential	(	type(sgp_potential_type), intent(in)	potential,
		character(len=default_string_length), intent(out), optional	name,
		character(len=default_string_length), dimension(4), intent(out), optional	description,
		character(len=default_string_length), intent(out), optional	aliases,
		integer, dimension(:), optional, pointer	elec_conf,
		integer, intent(out), optional	z,
		real(kind=dp), intent(out), optional	zeff,
		real(kind=dp), intent(out), optional	zeff_correction,
		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,
		real(kind=dp), intent(out), optional	ppl_radius,
		real(kind=dp), intent(out), optional	ppnl_radius,
		logical, intent(out), optional	ppl_present,
		logical, intent(out), optional	ppnl_present,
		logical, intent(out), optional	ppsl_present,
		logical, intent(out), optional	ecp_local,
		integer, intent(out), optional	n_local,
		real(kind=dp), dimension(:), optional, pointer	a_local,
		real(kind=dp), dimension(:), optional, pointer	c_local,
		integer, intent(out), optional	nloc,
		integer, dimension(1:10), intent(out), optional	nrloc,
		real(dp), dimension(1:10), intent(out), optional	aloc,
		real(dp), dimension(1:10), intent(out), optional	bloc,
		logical, intent(out), optional	ecp_semi_local,
		integer, intent(out), optional	sl_lmax,
		integer, dimension(0:10), optional	npot,
		integer, dimension(1:15, 0:10), optional	nrpot,
		real(dp), dimension(1:15, 0:10), optional	apot,
		real(dp), dimension(1:15, 0:10), optional	bpot,
		integer, intent(out), optional	n_nonlocal,
		integer, intent(out), optional	nppnl,
		integer, intent(out), optional	lmax,
		logical, dimension(0:5), optional	is_nonlocal,
		real(kind=dp), dimension(:), optional, pointer	a_nonlocal,
		real(kind=dp), dimension(:, :), optional, pointer	h_nonlocal,
		real(kind=dp), dimension(:, :, :), optional, pointer	c_nonlocal,
		real(kind=dp), dimension(:, :), optional, pointer	cprj_ppnl,
		real(kind=dp), dimension(:), optional, pointer	vprj_ppnl,
		logical, intent(out), optional	has_nlcc,
		integer, intent(out), optional	n_nlcc,
		real(kind=dp), dimension(:), optional, pointer	a_nlcc,
		real(kind=dp), dimension(:), optional, pointer	c_nlcc
	)

...

Parameters

potential	...
name	...
description	...
aliases	...
elec_conf	...
z	...
zeff	...
zeff_correction	...
alpha_core_charge	...
ccore_charge	...
core_charge_radius	...
ppl_radius	...
ppnl_radius	...
ppl_present	...
ppnl_present	...
ppsl_present	...
ecp_local	...
n_local	...
a_local	...
c_local	...
nloc	...
nrloc	...
aloc	...
bloc	...
ecp_semi_local	...
sl_lmax	...
npot	...
nrpot	...
apot	...
bpot	...
n_nonlocal	...
nppnl	...
lmax	...
is_nonlocal	...
a_nonlocal	...
h_nonlocal	...
c_nonlocal	...
cprj_ppnl	...
vprj_ppnl	...
has_nlcc	...
n_nlcc	...
a_nlcc	...
c_nlcc	...

Definition at line 856 of file external_potential_types.F.

The documentation for this interface was generated from the following file:

subsys/external_potential_types.F

Public Member Functions

Detailed Description

Member Function/Subroutine Documentation

◆ get_all_potential()

◆ get_fist_potential()

◆ get_local_potential()

◆ get_gth_potential()

◆ get_sgp_potential()