qs_kind_types Module Reference

Define the quickstep kind type and their sub types. More...

Data Types
type	pao_potential_type
	Holds information about a PAO potential. More...
type	pao_descriptor_type
	Holds information about a PAO descriptor. More...
type	qs_kind_type
	Provides all information about a quickstep kind. More...

Functions/Subroutines
subroutine, public	deallocate_qs_kind_set (qs_kind_set)
	Destructor routine for a set of qs kinds.
subroutine, public	get_qs_kind (qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, hund_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
	Get attributes of an atomic kind.
subroutine, public	get_qs_kind_set (qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, do_mtlr_present, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
	Get attributes of an atomic kind set.
subroutine, public	init_qs_kind_set (qs_kind_set)
	Initialise an atomic kind set data set.
subroutine, public	init_gapw_basis_set (qs_kind_set, qs_control, force_env_section, modify_qs_control)
	...
subroutine, public	init_gapw_nlcc (qs_kind_set)
	...
subroutine, public	init_cneo_basis_set (qs_kind_set, qs_control)
	...
subroutine, public	create_qs_kind_set (qs_kind_set, atomic_kind_set, kind_section, para_env, force_env_section, silent)
	Read an atomic kind set data set from the input file.
subroutine, public	check_qs_kind_set (qs_kind_set, dft_control, subsys_section)
	...
subroutine, public	set_qs_kind (qs_kind, paw_atom, ghost, floating, hard_radius, hard0_radius, covalent_radius, vdw_radius, lmax_rho0, zeff, no_optimize, dispersion, u_minus_j, hund_j, reltmat, dftb_parameter, xtb_parameter, elec_conf, pao_basis_size)
	Set the components of an atomic kind data set.
subroutine, public	write_qs_kind_set (qs_kind_set, subsys_section)
	Write an atomic kind set data set to the output unit.
subroutine, public	write_gto_basis_sets (qs_kind_set, subsys_section)
	Write all the GTO basis sets of an atomic kind set to the output unit (for the printing of the unnormalized basis sets as read from database).
subroutine, public	init_atom_electronic_state (atomic_kind, qs_kind, ncalc, ncore, nelem, edelta, rks)
	...
subroutine, public	set_pseudo_state (econf, z, ncalc, ncore, nelem)
	...
logical function, public	has_nlcc (qs_kind_set)
	finds if a given qs run needs to use nlcc

Detailed Description

Define the quickstep kind type and their sub types.

Author

Ole Schuett

Modification history:

• 01.2002 creation [MK]
• 04.2002 added pao [fawzi]
• 09.2002 adapted for POL/KG use [GT]
• 02.2004 flexible normalization of basis sets [jgh]
• 03.2004 attach/detach routines [jgh]
• 10.2004 removed pao [fawzi]
• 08.2014 separated qs-related stuff from atomic_kind_types.F [Ole Schuett]
• 07.2015 new container for basis sets [jgh]
• 04.2021 init dft_plus_u_type [MK]

Function/Subroutine Documentation

deallocate_qs_kind_set()

subroutine, public qs_kind_types::deallocate_qs_kind_set

(

type(qs_kind_type), dimension(:), pointer

qs_kind_set

)

Destructor routine for a set of qs kinds.

Parameters

qs_kind_set

...

Date

02.01.2002

Author

Matthias Krack (MK)

Version

2.0

Definition at line 285 of file qs_kind_types.F.

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get_qs_kind()

subroutine, public qs_kind_types::get_qs_kind	(	type(qs_kind_type)	qs_kind,
		type(gto_basis_set_type), optional, pointer	basis_set,
		character(len=*), optional	basis_type,
		integer, intent(out), optional	ncgf,
		integer, intent(out), optional	nsgf,
		type(all_potential_type), optional, pointer	all_potential,
		type(local_potential_type), optional, pointer	tnadd_potential,
		type(gth_potential_type), optional, pointer	gth_potential,
		type(sgp_potential_type), optional, pointer	sgp_potential,
		type(atom_upfpot_type), optional, pointer	upf_potential,
		type(cneo_potential_type), optional, pointer	cneo_potential,
		type(semi_empirical_type), optional, pointer	se_parameter,
		type(qs_dftb_atom_type), optional, pointer	dftb_parameter,
		type(xtb_atom_type), optional, pointer	xtb_parameter,
		real(kind=dp), intent(out), optional	dftb3_param,
		integer, intent(out), optional	zatom,
		real(kind=dp), intent(out), optional	zeff,
		integer, dimension(:), optional, pointer	elec_conf,
		integer, intent(out), optional	mao,
		integer, intent(out), optional	lmax_dftb,
		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,
		real(kind=dp), intent(out), optional	core_charge_radius,
		type(paw_proj_set_type), optional, pointer	paw_proj_set,
		logical, intent(out), optional	paw_atom,
		real(kind=dp), intent(out), optional	hard_radius,
		real(kind=dp), intent(out), optional	hard0_radius,
		real(kind=dp), intent(out), optional	max_rad_local,
		real(kind=dp), intent(out), optional	covalent_radius,
		real(kind=dp), intent(out), optional	vdw_radius,
		logical, intent(out), optional	gpw_type_forced,
		type(harmonics_atom_type), optional, pointer	harmonics,
		integer, intent(out), optional	max_iso_not0,
		integer, intent(out), optional	max_s_harm,
		type(grid_atom_type), optional, pointer	grid_atom,
		integer, intent(out), optional	ngrid_ang,
		integer, intent(out), optional	ngrid_rad,
		integer, intent(out), optional	lmax_rho0,
		logical, intent(out), optional	dft_plus_u_atom,
		integer, intent(out), optional	l_of_dft_plus_u,
		integer, intent(out), optional	n_of_dft_plus_u,
		real(kind=dp), intent(out), optional	u_minus_j,
		real(kind=dp), intent(out), optional	hund_j,
		real(kind=dp), intent(out), optional	u_of_dft_plus_u,
		real(kind=dp), intent(out), optional	j_of_dft_plus_u,
		real(kind=dp), intent(out), optional	alpha_of_dft_plus_u,
		real(kind=dp), intent(out), optional	beta_of_dft_plus_u,
		real(kind=dp), intent(out), optional	j0_of_dft_plus_u,
		real(kind=dp), intent(out), optional	occupation_of_dft_plus_u,
		type(qs_atom_dispersion_type), optional, pointer	dispersion,
		logical, intent(out), optional	bs_occupation,
		real(kind=dp), intent(out), optional	magnetization,
		logical, intent(out), optional	no_optimize,
		integer, dimension(:, :), optional, pointer	addel,
		integer, dimension(:, :), optional, pointer	laddel,
		integer, dimension(:, :), optional, pointer	naddel,
		integer, dimension(:), optional, pointer	orbitals,
		integer, optional	max_scf,
		real(kind=dp), optional	eps_scf,
		logical, optional	smear,
		real(kind=dp), intent(out), optional	u_ramping,
		real(kind=dp), intent(out), optional	u_minus_j_target,
		real(kind=dp), intent(out), optional	eps_u_ramping,
		real(kind=dp), dimension(4), intent(out), optional	proj_shell_charge,
		integer, optional	lr_atom,
		logical, intent(out), optional	do_mtlr,
		logical, intent(out), optional	u_j_loop,
		real(kind=dp), dimension(:), optional, pointer	ao_coef,
		logical, optional	init_u_ramping_each_scf,
		real(kind=dp), dimension(:, :), optional, pointer	reltmat,
		logical, optional	ghost,
		logical, intent(out), optional	monovalent,
		logical, optional	floating,
		character(len=default_string_length), intent(out), optional	name,
		character(len=2), intent(out), optional	element_symbol,
		integer, intent(out), optional	pao_basis_size,
		character(len=default_path_length), intent(out), optional	pao_model_file,
		type(pao_potential_type), dimension(:), optional, pointer	pao_potentials,
		type(pao_descriptor_type), dimension(:), optional, pointer	pao_descriptors,
		real(kind=dp), dimension(:), optional, pointer	nelec )

Get attributes of an atomic kind.

Parameters

qs_kind	...
basis_set	...
basis_type	...
ncgf	...
nsgf	...
all_potential	...
tnadd_potential	...
gth_potential	...
sgp_potential	...
upf_potential	...
cneo_potential	...
se_parameter	...
dftb_parameter	...
xtb_parameter	...
dftb3_param	...
zatom	...
zeff	...
elec_conf	...
mao	...
lmax_dftb	...
alpha_core_charge	...
ccore_charge	...
core_charge	...
core_charge_radius	...
paw_proj_set	...
paw_atom	...
hard_radius	...
hard0_radius	...
max_rad_local	...
covalent_radius	...
vdw_radius	...
gpw_type_forced	...
harmonics	...
max_iso_not0	...
max_s_harm	...
grid_atom	...
ngrid_ang	...
ngrid_rad	...
lmax_rho0	...
dft_plus_u_atom	...
l_of_dft_plus_u	...
n_of_dft_plus_u	...
u_minus_j	...
hund_j	...
U_of_dft_plus_u	...
J_of_dft_plus_u	...
alpha_of_dft_plus_u	...
beta_of_dft_plus_u	...
J0_of_dft_plus_u	...
occupation_of_dft_plus_u	...
dispersion	...
bs_occupation	...
magnetization	...
no_optimize	...
addel	...
laddel	...
naddel	...
orbitals	...
max_scf	...
eps_scf	...
smear	...
u_ramping	...
u_minus_j_target	...
eps_u_ramping	...
proj_shell_charge	...
lr_atom	...
do_mtlr	...
u_j_loop	...
ao_coef	...
init_u_ramping_each_scf	...
reltmat	...
ghost	...
monovalent	...
floating	...
name	...
element_symbol	...
pao_basis_size	...
pao_model_file	...
pao_potentials	...
pao_descriptors	...
nelec	...

Definition at line 473 of file qs_kind_types.F.

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get_qs_kind_set()

subroutine, public qs_kind_types::get_qs_kind_set	(	type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		logical, intent(out), optional	all_potential_present,
		logical, intent(out), optional	tnadd_potential_present,
		logical, intent(out), optional	gth_potential_present,
		logical, intent(out), optional	sgp_potential_present,
		logical, intent(out), optional	paw_atom_present,
		logical, intent(out), optional	dft_plus_u_atom_present,
		integer, intent(out), optional	maxcgf,
		integer, intent(out), optional	maxsgf,
		integer, intent(out), optional	maxco,
		integer, intent(out), optional	maxco_proj,
		integer, intent(out), optional	maxgtops,
		integer, intent(out), optional	maxlgto,
		integer, intent(out), optional	maxlprj,
		integer, intent(out), optional	maxnset,
		integer, intent(out), optional	maxsgf_set,
		integer, intent(out), optional	ncgf,
		integer, intent(out), optional	npgf,
		integer, intent(out), optional	nset,
		integer, intent(out), optional	nsgf,
		integer, intent(out), optional	nshell,
		integer, intent(out), optional	maxpol,
		integer, intent(out), optional	maxlppl,
		integer, intent(out), optional	maxlppnl,
		integer, intent(out), optional	maxppnl,
		integer, intent(out), optional	nelectron,
		integer, intent(in), optional	maxder,
		integer, intent(out), optional	max_ngrid_rad,
		integer, intent(out), optional	max_sph_harm,
		integer, intent(out), optional	maxg_iso_not0,
		integer, intent(out), optional	lmax_rho0,
		real(kind=dp), intent(out), optional	basis_rcut,
		logical, intent(out), optional	do_mtlr_present,
		character(len=*), optional	basis_type,
		real(kind=dp), intent(out), optional	total_zeff_corr,
		integer, intent(out), optional	npgf_seg,
		logical, intent(out), optional	cneo_potential_present,
		integer, intent(out), optional	nkind_q,
		integer, intent(out), optional	natom_q )

Get attributes of an atomic kind set.

Parameters

qs_kind_set	...
all_potential_present	...
tnadd_potential_present	...
gth_potential_present	...
sgp_potential_present	...
paw_atom_present	...
dft_plus_u_atom_present	...
maxcgf	...
maxsgf	...
maxco	...
maxco_proj	...
maxgtops	...
maxlgto	...
maxlprj	...
maxnset	...
maxsgf_set	...
ncgf	...
npgf	...
nset	...
nsgf	...
nshell	...
maxpol	...
maxlppl	...
maxlppnl	...
maxppnl	...
nelectron	...
maxder	...
max_ngrid_rad	...
max_sph_harm	...
maxg_iso_not0	...
lmax_rho0	...
basis_rcut	...
do_mtlr_present	...
basis_type	...
total_zeff_corr	... [SGh]
npgf_seg	total number of primitive GTOs in "segmented contraction format"
cneo_potential_present	...
nkind_q	...
natom_q	...

Definition at line 975 of file qs_kind_types.F.

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init_qs_kind_set()

subroutine, public qs_kind_types::init_qs_kind_set

(

type(qs_kind_type), dimension(:), pointer

qs_kind_set

)

Initialise an atomic kind set data set.

Parameters

qs_kind_set

...

Author

- Creation (17.01.2002,MK)

• 20.09.2002 para_env passed (gt)

Definition at line 1439 of file qs_kind_types.F.

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init_gapw_basis_set()

subroutine, public qs_kind_types::init_gapw_basis_set	(	type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(qs_control_type), pointer	qs_control,
		type(section_vals_type), pointer	force_env_section,
		logical, optional	modify_qs_control )

...

Parameters

qs_kind_set	...
qs_control	...
force_env_section	...
modify_qs_control	whether the qs_control should be modified

Definition at line 1511 of file qs_kind_types.F.

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init_gapw_nlcc()

subroutine, public qs_kind_types::init_gapw_nlcc

(

type(qs_kind_type), dimension(:), pointer

qs_kind_set

)

...

Parameters

qs_kind_set

...

Definition at line 1640 of file qs_kind_types.F.

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init_cneo_basis_set()

subroutine, public qs_kind_types::init_cneo_basis_set	(	type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(qs_control_type), pointer	qs_control )

...

Parameters

qs_kind_set	...
qs_control	...

Definition at line 1726 of file qs_kind_types.F.

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create_qs_kind_set()

subroutine, public qs_kind_types::create_qs_kind_set	(	type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(section_vals_type), pointer	kind_section,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	force_env_section,
		logical, intent(in)	silent )

Read an atomic kind set data set from the input file.

Parameters

qs_kind_set	...
atomic_kind_set	...
kind_section	...
para_env	...
force_env_section	...
silent	...

Definition at line 3115 of file qs_kind_types.F.

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check_qs_kind_set()

subroutine, public qs_kind_types::check_qs_kind_set	(	type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(dft_control_type), intent(in)	dft_control,
		type(section_vals_type), pointer	subsys_section )

...

Parameters

qs_kind_set	...
dft_control	...
subsys_section	...

Definition at line 3219 of file qs_kind_types.F.

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set_qs_kind()

subroutine, public qs_kind_types::set_qs_kind	(	type(qs_kind_type), intent(inout)	qs_kind,
		logical, intent(in), optional	paw_atom,
		logical, intent(in), optional	ghost,
		logical, intent(in), optional	floating,
		real(kind=dp), intent(in), optional	hard_radius,
		real(kind=dp), intent(in), optional	hard0_radius,
		real(kind=dp), intent(in), optional	covalent_radius,
		real(kind=dp), intent(in), optional	vdw_radius,
		integer, intent(in), optional	lmax_rho0,
		real(kind=dp), intent(in), optional	zeff,
		logical, intent(in), optional	no_optimize,
		type(qs_atom_dispersion_type), optional, pointer	dispersion,
		real(kind=dp), intent(in), optional	u_minus_j,
		real(kind=dp), intent(in), optional	hund_j,
		real(kind=dp), dimension(:, :), optional, pointer	reltmat,
		type(qs_dftb_atom_type), optional, pointer	dftb_parameter,
		type(xtb_atom_type), optional, pointer	xtb_parameter,
		integer, dimension(:), intent(in), optional	elec_conf,
		integer, intent(in), optional	pao_basis_size )

Set the components of an atomic kind data set.

Parameters

qs_kind	...
paw_atom	...
ghost	...
floating	...
hard_radius	...
hard0_radius	...
covalent_radius	...
vdw_radius	...
lmax_rho0	...
zeff	...
no_optimize	...
dispersion	...
u_minus_j	...
hund_j	...
reltmat	...
dftb_parameter	...
xtb_parameter	...
elec_conf	...
pao_basis_size	...

Definition at line 3318 of file qs_kind_types.F.

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write_qs_kind_set()

subroutine, public qs_kind_types::write_qs_kind_set	(	type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(section_vals_type), pointer	subsys_section )

Write an atomic kind set data set to the output unit.

Parameters

qs_kind_set	...
subsys_section	...

History

Creation (09.02.2002,MK)

Definition at line 3578 of file qs_kind_types.F.

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write_gto_basis_sets()

subroutine, public qs_kind_types::write_gto_basis_sets	(	type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(section_vals_type), pointer	subsys_section )

Write all the GTO basis sets of an atomic kind set to the output unit (for the printing of the unnormalized basis sets as read from database).

Parameters

qs_kind_set	...
subsys_section	...

History

Creation (17.01.2002,MK)

Definition at line 3623 of file qs_kind_types.F.

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init_atom_electronic_state()

subroutine, public qs_kind_types::init_atom_electronic_state	(	type(atomic_kind_type), intent(in)	atomic_kind,
		type(qs_kind_type), intent(in)	qs_kind,
		integer, dimension(0:lmat, 10), intent(out)	ncalc,
		integer, dimension(0:lmat, 10), intent(out)	ncore,
		integer, dimension(0:lmat, 10), intent(out)	nelem,
		real(kind=dp), dimension(0:lmat, 10, 2), intent(out)	edelta,
		logical, intent(in), optional	rks )

...

Parameters

atomic_kind	...
qs_kind	...
ncalc	...
ncore	...
nelem	...
edelta	...
rks	...

Definition at line 3714 of file qs_kind_types.F.

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set_pseudo_state()

subroutine, public qs_kind_types::set_pseudo_state	(	integer, dimension(:), pointer	econf,
		integer, intent(in)	z,
		integer, dimension(0:lmat, 10), intent(out)	ncalc,
		integer, dimension(0:lmat, 10), intent(out)	ncore,
		integer, dimension(0:lmat, 10), intent(out)	nelem )

...

Parameters

econf	...
z	...
ncalc	...
ncore	...
nelem	...

Definition at line 3859 of file qs_kind_types.F.

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has_nlcc()

logical function, public qs_kind_types::has_nlcc

(

type(qs_kind_type), dimension(:)

qs_kind_set

)

finds if a given qs run needs to use nlcc

Parameters

qs_kind_set

...

Returns

...

Definition at line 4285 of file qs_kind_types.F.

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