particle_types Module Reference

Define the data structure for the particle information. More...

Data Types
type	particle_type

Functions/Subroutines
subroutine, public	allocate_particle_set (particle_set, nparticle)
	Allocate a particle set.
subroutine, public	deallocate_particle_set (particle_set)
	Deallocate a particle set.
subroutine, public	update_particle_set (particle_set, int_group, pos, vel, for, add)
	...
pure real(kind=dp) function, dimension(3), public	get_particle_pos_or_vel (iatom, particle_set, vector)
	Return the atomic position or velocity of atom iatom in x from a packed vector even if core-shell particles are present.
pure subroutine, public	update_particle_pos_or_vel (iatom, particle_set, x, vector)
	Update the atomic position or velocity by x and return the updated atomic position or velocity in x even if core-shell particles are present.

Detailed Description

Define the data structure for the particle information.

History

• Atomic kind added in particle_type (MK,08.01.2002)
• Functionality for particle_type added (MK,14.01.2002)
• Allow for general coordinate input (MK,13.09.2003)
• Molecule concept introduced (MK,26.09.2003)
• Last atom information added (jgh,23.05.2004)
• particle_type cleaned (MK,03.02.2005)

Author

CJM, MK

Function/Subroutine Documentation

allocate_particle_set()

subroutine, public particle_types::allocate_particle_set	(	type(particle_type), dimension(:), pointer	particle_set,
		integer, intent(in)	nparticle
	)

Allocate a particle set.

Parameters

particle_set	...
nparticle	...

Date

14.01.2002

Author

MK

Version

1.0

Definition at line 68 of file particle_types.F.

Here is the call graph for this function:

Here is the caller graph for this function:

deallocate_particle_set()

subroutine, public particle_types::deallocate_particle_set

(

type(particle_type), dimension(:), pointer

particle_set

)

Deallocate a particle set.

Parameters

particle_set

...

Date

14.01.2002

Author

MK

Version

1.0

Definition at line 86 of file particle_types.F.

Here is the caller graph for this function:

update_particle_set()

subroutine, public particle_types::update_particle_set	(	type(particle_type), dimension(:), intent(inout)	particle_set,
		class(mp_comm_type), intent(in)	int_group,
		real(kind=dp), dimension(:, :), intent(inout), optional	pos,
		real(kind=dp), dimension(:, :), intent(inout), optional	vel,
		real(kind=dp), dimension(:, :), intent(inout), optional	for,
		logical, intent(in), optional	add
	)

...

Parameters

particle_set	...
int_group	...
pos	...
vel	...
for	...
add	...

Definition at line 105 of file particle_types.F.

Here is the call graph for this function:

Here is the caller graph for this function:

get_particle_pos_or_vel()

pure real(kind=dp) function, dimension(3), public particle_types::get_particle_pos_or_vel	(	integer, intent(in)	iatom,
		type(particle_type), dimension(:), intent(in)	particle_set,
		real(kind=dp), dimension(:), intent(in)	vector
	)

Return the atomic position or velocity of atom iatom in x from a packed vector even if core-shell particles are present.

Parameters

iatom	...
particle_set	...
vector	...

Returns

...

Date

25.11.2010

Author

Matthias Krack

Version

1.0

Definition at line 180 of file particle_types.F.

Here is the caller graph for this function:

update_particle_pos_or_vel()

pure subroutine, public particle_types::update_particle_pos_or_vel	(	integer, intent(in)	iatom,
		type(particle_type), dimension(:), intent(in)	particle_set,
		real(kind=dp), dimension(3), intent(inout)	x,
		real(kind=dp), dimension(:), intent(inout)	vector
	)

Update the atomic position or velocity by x and return the updated atomic position or velocity in x even if core-shell particles are present.

Parameters

iatom	...
particle_set	...
x	...
vector	...

Date

26.11.2010

Author

Matthias Krack

Version

1.0

Note

particle-set is not changed, only the positions or velocities in the packed vector are updated

Definition at line 217 of file particle_types.F.

Here is the caller graph for this function: