constraint_4x6 Module Reference

Functions/Subroutines
subroutine, public	shake_4x6_int (molecule, particle_set, pos, vel, dt, ishake, max_sigma)
	Intramolecular shake_4x6.
subroutine, public	shake_roll_4x6_int (molecule, particle_set, pos, vel, r_shake, dt, ishake, max_sigma)
	Intramolecular shake_4x6_roll.
subroutine, public	rattle_4x6_int (molecule, particle_set, vel, dt)
	Intramolecular rattle_4x6.
subroutine, public	rattle_roll_4x6_int (molecule, particle_set, vel, r_rattle, dt, veps)
	Intramolecular rattle_4x6_roll.
subroutine, public	shake_4x6_ext (gci, particle_set, pos, vel, dt, ishake, max_sigma)
	Intramolecular shake_4x6.
subroutine, public	shake_roll_4x6_ext (gci, particle_set, pos, vel, r_shake, dt, ishake, max_sigma)
	Intramolecular shake_4x6_roll.
subroutine, public	rattle_4x6_ext (gci, particle_set, vel, dt)
	Intramolecular rattle_4x6.
subroutine, public	rattle_roll_4x6_ext (gci, particle_set, vel, r_rattle, dt, veps)
	Intramolecular rattle_4x6_roll.

Detailed Description

History

none

Function/Subroutine Documentation

shake_4x6_int()

subroutine, public constraint_4x6::shake_4x6_int	(	type(molecule_type), pointer	molecule,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:, :), intent(inout)	pos,
		real(kind=dp), dimension(:, :), intent(inout)	vel,
		real(kind=dp), intent(in)	dt,
		integer, intent(in)	ishake,
		real(kind=dp), intent(inout)	max_sigma
	)

Intramolecular shake_4x6.

Parameters

molecule	...
particle_set	...
pos	...
vel	...
dt	...
ishake	...
max_sigma	...

History

none

Definition at line 58 of file constraint_4x6.F.

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shake_roll_4x6_int()

subroutine, public constraint_4x6::shake_roll_4x6_int	(	type(molecule_type), pointer	molecule,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:, :), intent(inout)	pos,
		real(kind=dp), dimension(:, :), intent(inout)	vel,
		real(kind=dp), dimension(:, :), intent(in)	r_shake,
		real(kind=dp), intent(in)	dt,
		integer, intent(in)	ishake,
		real(kind=dp), intent(inout)	max_sigma
	)

Intramolecular shake_4x6_roll.

Parameters

molecule	...
particle_set	...
pos	...
vel	...
r_shake	...
dt	...
ishake	...
max_sigma	...

History

none

Definition at line 97 of file constraint_4x6.F.

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rattle_4x6_int()

subroutine, public constraint_4x6::rattle_4x6_int	(	type(molecule_type), pointer	molecule,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:, :), intent(inout)	vel,
		real(kind=dp), intent(in)	dt
	)

Intramolecular rattle_4x6.

Parameters

molecule	...
particle_set	...
vel	...
dt	...

History

none

Definition at line 133 of file constraint_4x6.F.

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rattle_roll_4x6_int()

subroutine, public constraint_4x6::rattle_roll_4x6_int	(	type(molecule_type), pointer	molecule,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:, :), intent(inout)	vel,
		real(kind=dp), dimension(:, :), intent(in)	r_rattle,
		real(kind=dp), intent(in)	dt,
		real(kind=dp), dimension(:, :), intent(in)	veps
	)

Intramolecular rattle_4x6_roll.

Parameters

molecule	...
particle_set	...
vel	...
r_rattle	...
dt	...
veps	...

History

none

Definition at line 167 of file constraint_4x6.F.

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shake_4x6_ext()

subroutine, public constraint_4x6::shake_4x6_ext	(	type(global_constraint_type), pointer	gci,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:, :), intent(inout)	pos,
		real(kind=dp), dimension(:, :), intent(inout)	vel,
		real(kind=dp), intent(in)	dt,
		integer, intent(in)	ishake,
		real(kind=dp), intent(inout)	max_sigma
	)

Intramolecular shake_4x6.

Parameters

gci	...
particle_set	...
pos	...
vel	...
dt	...
ishake	...
max_sigma	...

History

none

Definition at line 204 of file constraint_4x6.F.

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shake_roll_4x6_ext()

subroutine, public constraint_4x6::shake_roll_4x6_ext	(	type(global_constraint_type), pointer	gci,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:, :), intent(inout)	pos,
		real(kind=dp), dimension(:, :), intent(inout)	vel,
		real(kind=dp), dimension(:, :), intent(in)	r_shake,
		real(kind=dp), intent(in)	dt,
		integer, intent(in)	ishake,
		real(kind=dp), intent(inout)	max_sigma
	)

Intramolecular shake_4x6_roll.

Parameters

gci	...
particle_set	...
pos	...
vel	...
r_shake	...
dt	...
ishake	...
max_sigma	...

History

none

Definition at line 243 of file constraint_4x6.F.

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rattle_4x6_ext()

subroutine, public constraint_4x6::rattle_4x6_ext	(	type(global_constraint_type), pointer	gci,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:, :), intent(inout)	vel,
		real(kind=dp), intent(in)	dt
	)

Intramolecular rattle_4x6.

Parameters

gci	...
particle_set	...
vel	...
dt	...

History

none

Definition at line 279 of file constraint_4x6.F.

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rattle_roll_4x6_ext()

subroutine, public constraint_4x6::rattle_roll_4x6_ext	(	type(global_constraint_type), pointer	gci,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:, :), intent(inout)	vel,
		real(kind=dp), dimension(:, :), intent(in)	r_rattle,
		real(kind=dp), intent(in)	dt,
		real(kind=dp), dimension(:, :), intent(in)	veps
	)

Intramolecular rattle_4x6_roll.

Parameters

gci	...
particle_set	...
vel	...
r_rattle	...
dt	...
veps	...

History

none

Definition at line 313 of file constraint_4x6.F.

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