qs_force_types Module Reference

Data Types
type	qs_force_type

Functions/Subroutines
subroutine, public	allocate_qs_force (qs_force, natom_of_kind)
	Allocate a Quickstep force data structure.
subroutine, public	deallocate_qs_force (qs_force)
	Deallocate a Quickstep force data structure.
subroutine, public	zero_qs_force (qs_force)
	Initialize a Quickstep force data structure.
subroutine, public	sum_qs_force (qs_force_out, qs_force_in)
	Sum up two qs_force entities qs_force_out = qs_force_out + qs_force_in.
subroutine, public	replicate_qs_force (qs_force, para_env)
	Replicate and sum up the force.
subroutine, public	add_qs_force (force, qs_force, forcetype, atomic_kind_set)
	Add force to a force_type variable.
subroutine, public	put_qs_force (force, qs_force, forcetype, atomic_kind_set)
	Put force to a force_type variable.
subroutine, public	get_qs_force (force, qs_force, forcetype, atomic_kind_set)
	Get force from a force_type variable.
subroutine, public	total_qs_force (force, qs_force, atomic_kind_set)
	Get current total force.
subroutine, public	write_forces_debug (qs_force, ikind, iatom, iunit)
	Write a Quickstep force data for 1 atom.

Detailed Description

History

Add CP2K error reporting, new add_force routine [07.2014,JGH]

Author

MK (03.06.2002)

Function/Subroutine Documentation

allocate_qs_force()

subroutine, public qs_force_types::allocate_qs_force	(	type(qs_force_type), dimension(:), pointer	qs_force,
		integer, dimension(:), intent(in)	natom_of_kind
	)

Allocate a Quickstep force data structure.

Parameters

qs_force	...
natom_of_kind	...

Date

05.06.2002

Author

MK

Version

1.0

Definition at line 80 of file qs_force_types.F.

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deallocate_qs_force()

subroutine, public qs_force_types::deallocate_qs_force

(

type(qs_force_type), dimension(:), pointer

qs_force

)

Deallocate a Quickstep force data structure.

Parameters

qs_force

...

Date

05.06.2002

Author

MK

Version

1.0

Definition at line 134 of file qs_force_types.F.

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zero_qs_force()

subroutine, public qs_force_types::zero_qs_force

(

type(qs_force_type), dimension(:), pointer

qs_force

)

Initialize a Quickstep force data structure.

Parameters

qs_force

...

Date

15.07.2002

Author

MK

Version

1.0

Definition at line 261 of file qs_force_types.F.

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sum_qs_force()

subroutine, public qs_force_types::sum_qs_force	(	type(qs_force_type), dimension(:), pointer	qs_force_out,
		type(qs_force_type), dimension(:), pointer	qs_force_in
	)

Sum up two qs_force entities qs_force_out = qs_force_out + qs_force_in.

Parameters

qs_force_out	...
qs_force_in	...

Author

JGH

Definition at line 305 of file qs_force_types.F.

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replicate_qs_force()

subroutine, public qs_force_types::replicate_qs_force	(	type(qs_force_type), dimension(:), pointer	qs_force,
		type(mp_para_env_type), pointer	para_env
	)

Replicate and sum up the force.

Parameters

qs_force	...
para_env	...

Date

25.05.2016

Author

JHU

Version

1.0

Definition at line 377 of file qs_force_types.F.

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add_qs_force()

subroutine, public qs_force_types::add_qs_force	(	real(kind=dp), dimension(:, :), intent(in)	force,
		type(qs_force_type), dimension(:), pointer	qs_force,
		character(len=*), intent(in)	forcetype,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set
	)

Add force to a force_type variable.

Parameters

force	Input force, dimension (3,natom)
qs_force	The force type variable to be used
forcetype	...
atomic_kind_set	...

History

07.2014 JGH

Author

JGH

Definition at line 446 of file qs_force_types.F.

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put_qs_force()

subroutine, public qs_force_types::put_qs_force	(	real(kind=dp), dimension(:, :), intent(in)	force,
		type(qs_force_type), dimension(:), pointer	qs_force,
		character(len=*), intent(in)	forcetype,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set
	)

Put force to a force_type variable.

Parameters

force	Input force, dimension (3,natom)
qs_force	The force type variable to be used
forcetype	...
atomic_kind_set	...

History

09.2019 JGH

Author

JGH

Definition at line 486 of file qs_force_types.F.

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get_qs_force()

subroutine, public qs_force_types::get_qs_force	(	real(kind=dp), dimension(:, :), intent(inout)	force,
		type(qs_force_type), dimension(:), pointer	qs_force,
		character(len=*), intent(in)	forcetype,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set
	)

Get force from a force_type variable.

Parameters

force	Input force, dimension (3,natom)
qs_force	The force type variable to be used
forcetype	...
atomic_kind_set	...

History

09.2019 JGH

Author

JGH

Definition at line 524 of file qs_force_types.F.

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total_qs_force()

subroutine, public qs_force_types::total_qs_force	(	real(kind=dp), dimension(:, :), intent(inout)	force,
		type(qs_force_type), dimension(:), pointer	qs_force,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set
	)

Get current total force.

Parameters

force	Input force, dimension (3,natom)
qs_force	The force type variable to be used
atomic_kind_set	...

History

09.2019 JGH

Author

JGH

Definition at line 561 of file qs_force_types.F.

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write_forces_debug()

subroutine, public qs_force_types::write_forces_debug	(	type(qs_force_type), dimension(:), pointer	qs_force,
		integer, intent(in), optional	ikind,
		integer, intent(in), optional	iatom,
		integer, intent(in), optional	iunit
	)

Write a Quickstep force data for 1 atom.

Parameters

qs_force	...
ikind	...
iatom	...
iunit	...

Date

05.06.2002

Author

MK/JGH

Version

1.0

Definition at line 616 of file qs_force_types.F.

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