atomic_kind_types Module Reference

Define the atomic kind types and their sub types. More...

Functions/Subroutines
subroutine, public	deallocate_atomic_kind_set (atomic_kind_set)
	Destructor routine for a set of atomic kinds. More...
subroutine, public	get_atomic_kind (atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
	Get attributes of an atomic kind. More...
subroutine, public	get_atomic_kind_set (atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
	Get attributes of an atomic kind set. More...
subroutine, public	set_atomic_kind (atomic_kind, element_symbol, name, mass, kind_number, natom, atom_list, fist_potential, shell, shell_active, damping)
	Set the components of an atomic kind data set. More...
elemental logical function, public	is_hydrogen (atomic_kind)
	Determines if the atomic_kind is HYDROGEN. More...

Detailed Description

Define the atomic kind types and their sub types.

Author

Matthias Krack (MK)

Date

02.01.2002

Version

1.0

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 moevd qs-related stuff into new qs_kind_types.F [Ole Schuett]

Function/Subroutine Documentation

deallocate_atomic_kind_set()

subroutine, public atomic_kind_types::deallocate_atomic_kind_set

(

type(atomic_kind_type), dimension(:), pointer

atomic_kind_set

)

Destructor routine for a set of atomic kinds.

Parameters

atomic_kind_set

...

Date

02.01.2002

Author

Matthias Krack (MK)

Version

2.0

Definition at line 85 of file atomic_kind_types.F.

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get_atomic_kind()

subroutine, public atomic_kind_types::get_atomic_kind	(	type(atomic_kind_type), intent(in)	atomic_kind,
		type(fist_potential_type), optional, pointer	fist_potential,
		character(len=2), intent(out), optional	element_symbol,
		character(len=default_string_length), intent(out), optional	name,
		real(kind=dp), intent(out), optional	mass,
		integer, intent(out), optional	kind_number,
		integer, intent(out), optional	natom,
		integer, dimension(:), optional, pointer	atom_list,
		real(kind=dp), intent(out), optional	rcov,
		real(kind=dp), intent(out), optional	rvdw,
		integer, intent(out), optional	z,
		real(kind=dp), intent(out), optional	qeff,
		real(kind=dp), intent(out), optional	apol,
		real(kind=dp), intent(out), optional	cpol,
		real(kind=dp), intent(out), optional	mm_radius,
		type(shell_kind_type), optional, pointer	shell,
		logical, intent(out), optional	shell_active,
		type(damping_p_type), optional, pointer	damping
	)

Get attributes of an atomic kind.

Parameters

atomic_kind	...
fist_potential	...
element_symbol	...
name	...
mass	...
kind_number	...
natom	...
atom_list	...
rcov	...
rvdw	...
z	...
qeff	...
apol	...
cpol	...
mm_radius	...
shell	...
shell_active	...
damping	...

Definition at line 134 of file atomic_kind_types.F.

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get_atomic_kind_set()

subroutine, public atomic_kind_types::get_atomic_kind_set	(	type(atomic_kind_type), dimension(:), intent(in)	atomic_kind_set,
		integer, dimension(:), optional, allocatable	atom_of_kind,
		integer, dimension(:), optional, allocatable	kind_of,
		integer, dimension(:), optional, allocatable	natom_of_kind,
		integer, intent(out), optional	maxatom,
		integer, intent(out), optional	natom,
		integer, intent(out), optional	nshell,
		logical, intent(out), optional	fist_potential_present,
		logical, intent(out), optional	shell_present,
		logical, intent(out), optional	shell_adiabatic,
		logical, intent(out), optional	shell_check_distance,
		logical, intent(out), optional	damping_present
	)

Get attributes of an atomic kind set.

Parameters

atomic_kind_set	...
atom_of_kind	...
kind_of	...
natom_of_kind	...
maxatom	...
natom	...
nshell	...
fist_potential_present	...
shell_present	...
shell_adiabatic	...
shell_check_distance	...
damping_present	...

Definition at line 220 of file atomic_kind_types.F.

set_atomic_kind()

subroutine, public atomic_kind_types::set_atomic_kind	(	type(atomic_kind_type), intent(inout)	atomic_kind,
		character(len=*), intent(in), optional	element_symbol,
		character(len=*), intent(in), optional	name,
		real(kind=dp), intent(in), optional	mass,
		integer, intent(in), optional	kind_number,
		integer, intent(in), optional	natom,
		integer, dimension(:), intent(in), optional	atom_list,
		type(fist_potential_type), optional, pointer	fist_potential,
		type(shell_kind_type), optional, pointer	shell,
		logical, intent(in), optional	shell_active,
		type(damping_p_type), optional, pointer	damping
	)

Set the components of an atomic kind data set.

Parameters

atomic_kind	...
element_symbol	...
name	...
mass	...
kind_number	...
natom	...
atom_list	...
fist_potential	...
shell	...
shell_active	...
damping	...

Definition at line 323 of file atomic_kind_types.F.

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is_hydrogen()

elemental logical function, public atomic_kind_types::is_hydrogen

(

type(atomic_kind_type), intent(in)

atomic_kind

)

Determines if the atomic_kind is HYDROGEN.

Parameters

atomic_kind

...

Returns

...

Author

Teodoro Laino [tlaino] - University of Zurich 10.2008

Definition at line 379 of file atomic_kind_types.F.

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