constraint_util Module Reference

Contains routines useful for the application of constraints during MD. More...

Functions/Subroutines
subroutine, public	getold (gci, local_molecules, molecule_set, molecule_kind_set, particle_set, cell)
	saves all of the old variables
subroutine, public	pv_constraint (gci, local_molecules, molecule_set, molecule_kind_set, particle_set, virial, group)
	...
subroutine, public	check_tol (roll_tol, iroll, char, matrix, veps)
	...
subroutine, public	get_roll_matrix (char, r_shake, v_shake, vector_r, vector_v, u)
	...
subroutine, public	restore_temporary_set (particle_set, local_particles, pos, vel)
	...
subroutine, public	update_temporary_set (group, pos, vel)
	...

Detailed Description

Contains routines useful for the application of constraints during MD.

History

none

Function/Subroutine Documentation

getold()

subroutine, public constraint_util::getold	(	type(global_constraint_type), pointer	gci,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(cell_type), pointer	cell
	)

saves all of the old variables

Parameters

gci	...
local_molecules	...
molecule_set	...
molecule_kind_set	...
particle_set	...
cell	...

History

none

Definition at line 61 of file constraint_util.F.

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pv_constraint()

subroutine, public constraint_util::pv_constraint	(	type(global_constraint_type), pointer	gci,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(virial_type), intent(inout)	virial,
		class(mp_comm_type), intent(in)	group
	)

...

Parameters

gci	...
local_molecules	...
molecule_set	...
molecule_kind_set	...
particle_set	...
virial	...
group	...

History

none

Definition at line 196 of file constraint_util.F.

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check_tol()

subroutine, public constraint_util::check_tol	(	real(kind=dp), intent(out)	roll_tol,
		integer, intent(inout)	iroll,
		character(len=*), intent(in)	char,
		real(kind=dp), dimension(:, :), intent(in), optional	matrix,
		real(kind=dp), dimension(:, :), intent(in), optional	veps
	)

...

Parameters

roll_tol	...
iroll	...
char	...
matrix	...
veps	...

History

none

Definition at line 474 of file constraint_util.F.

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get_roll_matrix()

subroutine, public constraint_util::get_roll_matrix	(	character(len=*), intent(in)	char,
		real(kind=dp), dimension(:, :), intent(out), optional	r_shake,
		real(kind=dp), dimension(:, :), intent(out), optional	v_shake,
		real(kind=dp), dimension(:), intent(in), optional	vector_r,
		real(kind=dp), dimension(:), intent(in), optional	vector_v,
		real(kind=dp), dimension(:, :), intent(in), optional	u
	)

...

Parameters

char	...
r_shake	...
v_shake	...
vector_r	...
vector_v	...
u	...

History

none

Definition at line 527 of file constraint_util.F.

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restore_temporary_set()

subroutine, public constraint_util::restore_temporary_set	(	type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), pointer	local_particles,
		real(kind=dp), dimension(:, :), intent(inout), optional	pos,
		real(kind=dp), dimension(:, :), intent(inout), optional	vel
	)

...

Parameters

particle_set	...
local_particles	...
pos	...
vel	...

History

Teodoro Laino [tlaino] 2007

Definition at line 592 of file constraint_util.F.

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update_temporary_set()

subroutine, public constraint_util::update_temporary_set	(	class(mp_comm_type), intent(in)	group,
		real(kind=dp), dimension(:, :), intent(inout), optional	pos,
		real(kind=dp), dimension(:, :), intent(inout), optional	vel
	)

...

Parameters

group	...
pos	...
vel	...

History

Teodoro Laino [tlaino] 2007

Definition at line 636 of file constraint_util.F.

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