constraint Module Reference

Functions/Subroutines
subroutine, public	shake_control (gci, local_molecules, molecule_set, molecule_kind_set, particle_set, pos, vel, dt, shake_tol, log_unit, lagrange_mult, dump_lm, cell, group, local_particles)
	...
subroutine, public	rattle_control (gci, local_molecules, molecule_set, molecule_kind_set, particle_set, vel, dt, rattle_tol, log_unit, lagrange_mult, dump_lm, cell, group, local_particles)
	...
subroutine, public	shake_roll_control (gci, local_molecules, molecule_set, molecule_kind_set, particle_set, pos, vel, dt, simpar, roll_tol, iroll, vector_r, vector_v, group, u, cell, local_particles)
	...
subroutine, public	rattle_roll_control (gci, local_molecules, molecule_set, molecule_kind_set, particle_set, vel, dt, simpar, vector, veps, roll_tol, iroll, para_env, u, cell, local_particles)
	...
subroutine, public	shake_update_targets (gci, local_molecules, molecule_set, molecule_kind_set, dt, root_section)
	Updates the TARGET of the COLLECTIVE constraints if the growth speed is different from zero.

Detailed Description

History

Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints

Function/Subroutine Documentation

shake_control()

subroutine, public constraint::shake_control	(	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,
		real(kind=dp), dimension(:, :), intent(inout)	pos,
		real(kind=dp), dimension(:, :), intent(inout)	vel,
		real(kind=dp), intent(in)	dt,
		real(kind=dp), intent(in)	shake_tol,
		integer, intent(in)	log_unit,
		integer, intent(in)	lagrange_mult,
		logical, intent(in)	dump_lm,
		type(cell_type), pointer	cell,
		class(mp_comm_type), intent(in)	group,
		type(distribution_1d_type), pointer	local_particles
	)

...

Parameters

gci	...
local_molecules	...
molecule_set	...
molecule_kind_set	...
particle_set	...
pos	...
vel	...
dt	...
shake_tol	...
log_unit	...
lagrange_mult	...
dump_lm	...
cell	...
group	...
local_particles	...

History

Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints

Definition at line 98 of file constraint.F.

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rattle_control()

subroutine, public constraint::rattle_control	(	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,
		real(kind=dp), dimension(:, :), intent(inout)	vel,
		real(kind=dp), intent(in)	dt,
		real(kind=dp), intent(in)	rattle_tol,
		integer, intent(in)	log_unit,
		integer, intent(in)	lagrange_mult,
		logical, intent(in)	dump_lm,
		type(cell_type), pointer	cell,
		class(mp_comm_type), intent(in)	group,
		type(distribution_1d_type), pointer	local_particles
	)

...

Parameters

gci	...
local_molecules	...
molecule_set	...
molecule_kind_set	...
particle_set	...
vel	...
dt	...
rattle_tol	...
log_unit	...
lagrange_mult	...
dump_lm	...
cell	...
group	...
local_particles	...

History

Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints

Definition at line 226 of file constraint.F.

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shake_roll_control()

subroutine, public constraint::shake_roll_control	(	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,
		real(kind=dp), dimension(:, :), intent(inout)	pos,
		real(kind=dp), dimension(:, :), intent(inout)	vel,
		real(kind=dp), intent(in)	dt,
		type(simpar_type), intent(in)	simpar,
		real(kind=dp), intent(out)	roll_tol,
		integer, intent(inout)	iroll,
		real(kind=dp), dimension(:), intent(in)	vector_r,
		real(kind=dp), dimension(:), intent(in)	vector_v,
		class(mp_comm_type), intent(in)	group,
		real(kind=dp), dimension(:, :), intent(in), optional	u,
		type(cell_type), pointer	cell,
		type(distribution_1d_type), pointer	local_particles
	)

...

Parameters

gci	...
local_molecules	...
molecule_set	...
molecule_kind_set	...
particle_set	...
pos	...
vel	...
dt	...
simpar	...
roll_tol	...
iroll	...
vector_r	...
vector_v	...
group	...
u	...
cell	...
local_particles	...

History

Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints

Definition at line 345 of file constraint.F.

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rattle_roll_control()

subroutine, public constraint::rattle_roll_control	(	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,
		real(kind=dp), dimension(:, :), intent(inout)	vel,
		real(kind=dp), intent(in)	dt,
		type(simpar_type), intent(in)	simpar,
		real(kind=dp), dimension(:), intent(in)	vector,
		real(kind=dp), dimension(:, :), intent(inout)	veps,
		real(kind=dp), intent(out)	roll_tol,
		integer, intent(inout)	iroll,
		type(mp_para_env_type), intent(in)	para_env,
		real(kind=dp), dimension(:, :), intent(in), optional	u,
		type(cell_type), pointer	cell,
		type(distribution_1d_type), pointer	local_particles
	)

...

Parameters

gci	...
local_molecules	...
molecule_set	...
molecule_kind_set	...
particle_set	...
vel	...
dt	...
simpar	...
vector	...
veps	...
roll_tol	...
iroll	...
para_env	...
u	...
cell	...
local_particles	...

History

Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints

Definition at line 490 of file constraint.F.

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shake_update_targets()

subroutine, public constraint::shake_update_targets	(	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,
		real(kind=dp), intent(in)	dt,
		type(section_vals_type), pointer	root_section
	)

Updates the TARGET of the COLLECTIVE constraints if the growth speed is different from zero.

Parameters

gci	...
local_molecules	...
molecule_set	...
molecule_kind_set	...
dt	...
root_section	...

Date

02.2008

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 841 of file constraint.F.

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