external_potential_types::set_potential Interface Reference

Public Member Functions
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_local_potential (potential, name, alpha, cval, radius)
	Set the attributes of an atomic local 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, wprj_ppnl, hprj_ppnl, kprj_ppnl)
	Set the attributes of a GTH potential data set.
subroutine	set_sgp_potential (potential, name, description, aliases, elec_conf, z, zeff, zeff_correction, alpha_core_charge, ccore_charge, core_charge_radius, ppl_radius, ppnl_radius, 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, has_nlcc, n_nlcc, a_nlcc, c_nlcc)
	...

Detailed Description

Definition at line 296 of file external_potential_types.F.

Member Function/Subroutine Documentation

set_all_potential()

subroutine external_potential_types::set_potential::set_all_potential	(	type(all_potential_type), intent(inout)	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
	)

Set the 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 2413 of file external_potential_types.F.

set_fist_potential()

subroutine external_potential_types::set_potential::set_fist_potential	(	type(fist_potential_type), intent(inout)	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
	)

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

Parameters

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

Date

05.03.2010

Author

Toon..nosp@m.Vers.nosp@m.trael.nosp@m.en@g.nosp@m.mail..nosp@m.com

Definition at line 2484 of file external_potential_types.F.

set_local_potential()

subroutine external_potential_types::set_potential::set_local_potential	(	type(local_potential_type), intent(inout)	potential,
		character(len=default_string_length), intent(in), optional	name,
		real(kind=dp), dimension(:), optional, pointer	alpha,
		real(kind=dp), dimension(:, :), optional, pointer	cval,
		real(kind=dp), intent(in), optional	radius
	)

Set the attributes of an atomic local potential data set.

Parameters

potential	...
name	...
alpha	...
cval	...
radius	...

Date

24.01.2014

Author

JGH

Version

1.0

Definition at line 2455 of file external_potential_types.F.

set_gth_potential()

subroutine external_potential_types::set_potential::set_gth_potential	(	type(gth_potential_type), intent(inout)	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	wprj_ppnl,
		real(kind=dp), dimension(:, :, :), optional, pointer	hprj_ppnl,
		real(kind=dp), dimension(:, :, :), optional, pointer	kprj_ppnl
	)

Set the attributes of a GTH potential data set.

Parameters

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	...
wprj_ppnl	...
hprj_ppnl	...
kprj_ppnl	...

Date

11.01.2002

Author

MK

Version

1.0

Definition at line 2533 of file external_potential_types.F.

set_sgp_potential()

subroutine external_potential_types::set_potential::set_sgp_potential	(	type(sgp_potential_type), intent(inout)	potential,
		character(len=default_string_length), intent(in), optional	name,
		character(len=default_string_length), dimension(4), intent(in), optional	description,
		character(len=default_string_length), intent(in), optional	aliases,
		integer, dimension(:), optional, pointer	elec_conf,
		integer, intent(in), optional	z,
		real(kind=dp), intent(in), optional	zeff,
		real(kind=dp), intent(in), optional	zeff_correction,
		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,
		real(kind=dp), intent(in), optional	ppl_radius,
		real(kind=dp), intent(in), optional	ppnl_radius,
		logical, intent(in), optional	ecp_local,
		integer, intent(in), optional	n_local,
		real(kind=dp), dimension(:), optional, pointer	a_local,
		real(kind=dp), dimension(:), optional, pointer	c_local,
		integer, intent(in), optional	nloc,
		integer, dimension(1:10), intent(in), optional	nrloc,
		real(dp), dimension(1:10), intent(in), optional	aloc,
		real(dp), dimension(1:10), intent(in), optional	bloc,
		logical, intent(in), optional	ecp_semi_local,
		integer, intent(in), 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(in), optional	n_nonlocal,
		integer, intent(in), optional	nppnl,
		integer, intent(in), optional	lmax,
		logical, dimension(0:5), intent(in), 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,
		logical, intent(in), optional	has_nlcc,
		integer, intent(in), 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	...
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	...
has_nlcc	...
n_nlcc	...
a_nlcc	...
c_nlcc	...

Definition at line 2634 of file external_potential_types.F.

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

• subsys/external_potential_types.F