constraint_clv Module Reference

Module that handles the COLLECTIVE constraints. More...

Functions/Subroutines
subroutine, public	shake_colv_int (molecule, particle_set, pos, vel, dt, ishake, cell, imass, max_sigma)
	Intramolecular subroutine shake_colv algorithm for collective variables constraints updates the multiplier one molecule type at a time.
subroutine, public	shake_update_colv_int (molecule, dt, motion_section)
	Intramolecular subroutine for updating the TARGET value of collective constraints.
subroutine, public	rattle_colv_int (molecule, particle_set, vel, dt, irattle, cell, imass, max_sigma)
	Intramolecular subroutine rattle algorithm for collective variables constraints updates the multiplier one molecule type at a time.
subroutine, public	shake_roll_colv_int (molecule, particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, imass, max_sigma)
	Intramolecular subroutine shake algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time.
subroutine, public	rattle_roll_colv_int (molecule, particle_set, vel, r_rattle, dt, irattle, veps, cell, imass, max_sigma)
	Intramolecular subroutine rattle algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time.
subroutine, public	shake_colv_ext (gci, particle_set, pos, vel, dt, ishake, cell, imass, max_sigma)
	Intermolecular subroutine shake_colv algorithm for collective variables constraints updates the multiplier one molecule type at a time.
subroutine, public	shake_update_colv_ext (gci, dt, motion_section)
	Intermolecular subroutine for updating the TARGET value for collective constraints.
subroutine, public	rattle_colv_ext (gci, particle_set, vel, dt, irattle, cell, imass, max_sigma)
	Intermolecular subroutine rattle algorithm for collective variables constraints updates the multiplier one molecule type at a time.
subroutine, public	shake_roll_colv_ext (gci, particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, imass, max_sigma)
	Intermolecular subroutine shake algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time.
subroutine, public	rattle_roll_colv_ext (gci, particle_set, vel, r_rattle, dt, irattle, veps, cell, imass, max_sigma)
	Intermolecular subroutine rattle algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time.

Detailed Description

Module that handles the COLLECTIVE constraints.

History

none

Author

Teodoro Laino [tlaino]

Function/Subroutine Documentation

shake_colv_int()

subroutine, public constraint_clv::shake_colv_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,
		type(cell_type), pointer	cell,
		real(kind=dp), dimension(:)	imass,
		real(kind=dp), intent(inout)	max_sigma )

Intramolecular subroutine shake_colv algorithm for collective variables constraints updates the multiplier one molecule type at a time.

Parameters

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

History

none

Author

Teodoro Laino [tlaino]

Definition at line 71 of file constraint_clv.F.

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shake_update_colv_int()

subroutine, public constraint_clv::shake_update_colv_int	(	type(molecule_type), pointer	molecule,
		real(kind=dp), intent(in)	dt,
		type(section_vals_type), pointer	motion_section )

Intramolecular subroutine for updating the TARGET value of collective constraints.

Parameters

molecule	...
dt	...
motion_section	...

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 106 of file constraint_clv.F.

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rattle_colv_int()

subroutine, public constraint_clv::rattle_colv_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,
		integer, intent(in)	irattle,
		type(cell_type), pointer	cell,
		real(kind=dp), dimension(:)	imass,
		real(kind=dp), intent(inout)	max_sigma )

Intramolecular subroutine rattle algorithm for collective variables constraints updates the multiplier one molecule type at a time.

Parameters

molecule	...
particle_set	...
vel	...
dt	...
irattle	...
cell	...
imass	...
max_sigma	...

History

none

Author

Teodoro Laino [tlaino]

Definition at line 138 of file constraint_clv.F.

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shake_roll_colv_int()

subroutine, public constraint_clv::shake_roll_colv_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), dimension(:, :), intent(in)	v_shake,
		real(kind=dp), intent(in)	dt,
		integer, intent(in)	ishake,
		type(cell_type), pointer	cell,
		real(kind=dp), dimension(:)	imass,
		real(kind=dp), intent(inout)	max_sigma )

Intramolecular subroutine shake algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time.

Parameters

molecule	...
particle_set	...
pos	...
vel	...
r_shake	...
v_shake	...
dt	...
ishake	...
cell	...
imass	...
max_sigma	...

History

none

Author

Teodoro Laino [tlaino]

Definition at line 184 of file constraint_clv.F.

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rattle_roll_colv_int()

subroutine, public constraint_clv::rattle_roll_colv_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,
		integer, intent(in)	irattle,
		real(kind=dp), dimension(:, :), intent(in)	veps,
		type(cell_type), pointer	cell,
		real(kind=dp), dimension(:)	imass,
		real(kind=dp), intent(inout)	max_sigma )

Intramolecular subroutine rattle algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time.

Parameters

molecule	...
particle_set	...
vel	...
r_rattle	...
dt	...
irattle	...
veps	...
cell	...
imass	...
max_sigma	...

History

none

Author

Teodoro Laino [tlaino]

Definition at line 231 of file constraint_clv.F.

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shake_colv_ext()

subroutine, public constraint_clv::shake_colv_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,
		type(cell_type), pointer	cell,
		real(kind=dp), dimension(:)	imass,
		real(kind=dp), intent(inout)	max_sigma )

Intermolecular subroutine shake_colv algorithm for collective variables constraints updates the multiplier one molecule type at a time.

Parameters

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

History

none

Author

Teodoro Laino [tlaino]

Definition at line 277 of file constraint_clv.F.

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shake_update_colv_ext()

subroutine, public constraint_clv::shake_update_colv_ext	(	type(global_constraint_type), pointer	gci,
		real(kind=dp), intent(in)	dt,
		type(section_vals_type), pointer	motion_section )

Intermolecular subroutine for updating the TARGET value for collective constraints.

Parameters

gci	...
dt	...
motion_section	...

Author

Teodoro Laino [tlaino]

Definition at line 310 of file constraint_clv.F.

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rattle_colv_ext()

subroutine, public constraint_clv::rattle_colv_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,
		integer, intent(in)	irattle,
		type(cell_type), pointer	cell,
		real(kind=dp), dimension(:)	imass,
		real(kind=dp), intent(inout)	max_sigma )

Intermolecular subroutine rattle algorithm for collective variables constraints updates the multiplier one molecule type at a time.

Parameters

gci	...
particle_set	...
vel	...
dt	...
irattle	...
cell	...
imass	...
max_sigma	...

History

none

Author

Teodoro Laino [tlaino]

Definition at line 340 of file constraint_clv.F.

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shake_roll_colv_ext()

subroutine, public constraint_clv::shake_roll_colv_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), dimension(:, :), intent(in)	v_shake,
		real(kind=dp), intent(in)	dt,
		integer, intent(in)	ishake,
		type(cell_type), pointer	cell,
		real(kind=dp), dimension(:)	imass,
		real(kind=dp), intent(inout)	max_sigma )

Intermolecular subroutine shake algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time.

Parameters

gci	...
particle_set	...
pos	...
vel	...
r_shake	...
v_shake	...
dt	...
ishake	...
cell	...
imass	...
max_sigma	...

History

none

Author

Teodoro Laino [tlaino]

Definition at line 384 of file constraint_clv.F.

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rattle_roll_colv_ext()

subroutine, public constraint_clv::rattle_roll_colv_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,
		integer, intent(in)	irattle,
		real(kind=dp), dimension(:, :), intent(in)	veps,
		type(cell_type), pointer	cell,
		real(kind=dp), dimension(:)	imass,
		real(kind=dp), intent(inout)	max_sigma )

Intermolecular subroutine rattle algorithm (box allowed to change) for collective variables constraints updates the multiplier one molecule type at a time.

Parameters

gci	...
particle_set	...
vel	...
r_rattle	...
dt	...
irattle	...
veps	...
cell	...
imass	...
max_sigma	...

History

none

Author

Teodoro Laino [tlaino]

Definition at line 429 of file constraint_clv.F.

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