Functions
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, error)
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, error)
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, error)
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, error)
subroutine	dump_lagrange_mult (dump_lm, log_unit, local_molecules, molecule_set, gci, molecule_kind_set, group, id_type, error)
subroutine	shake_int_info (log_unit, i, ishake_int, max_sigma, error)
	Dumps convergence info about shake - intramolecular constraint loop.
subroutine	shake_ext_info (log_unit, ishake_ext, max_sigma, error)
	Dumps convergence info about shake - intermolecular constraint loop.
subroutine	rattle_int_info (log_unit, i, irattle_int, max_sigma, error)
	Dumps convergence info about rattle - intramolecular constraint loop.
subroutine	rattle_ext_info (log_unit, irattle_ext, max_sigma, error)
	Dumps convergence info about rattle - intermolecular constraint loop.
subroutine, public	shake_update_targets (gci, local_molecules, molecule_set, molecule_kind_set, dt, root_section, error)
	Updates the TARGET of the COLLECTIVE constraints if the growth speed is different from zero.
Variables
CHARACTER(len=*), parameter, private	moduleN = 'constraint'
INTEGER, parameter, private	Max_Shake_Iter = 1000

Detailed Description

History: Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints

Function Documentation

subroutine constraint::dump_lagrange_mult	(	LOGICAL,intent(in)	dump_lm,
		INTEGER,intent(in)	log_unit,
		TYPE(distribution_1d_type),pointer	local_molecules,
		TYPE(molecule_type),dimension( : ),pointer	molecule_set,
		TYPE(global_constraint_type),pointer	gci,
		TYPE(molecule_kind_type),dimension( : ),pointer	molecule_kind_set,
		INTEGER,intent(in)	group,
		CHARACTER(LEN=1),intent(in)	id_type,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

History: Teodoro Laino [tlaino] 2007 - Dumps lagrange multipliers

Definition at line 556 of file constraint.f90.

References error, molecule_kind_types::get_molecule_kind(), and timings::timeset().

Referenced by rattle_control(), rattle_roll_control(), shake_control(), and shake_roll_control().

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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,
		INTEGER,intent(in)	group,
		TYPE(distribution_1d_type),pointer	local_particles,
		TYPE(cp_error_type),intent(inout)	error
	)

History: Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints

Definition at line 194 of file constraint.f90.

References cell, dump_lagrange_mult(), error, molecule_kind_types::get_molecule_kind(), local_particles, particle_set, constraint_3x3::rattle_3x3_ext(), constraint_4x6::rattle_4x6_ext(), constraint_clv::rattle_colv_ext(), constraint_clv::rattle_colv_int(), rattle_ext_info(), rattle_int_info(), and timings::timeset().

Referenced by force_env_utils::force_env_rattle(), integrator::langevin(), integrator::nve(), integrator::nve_respa(), integrator::nvt(), and integrator::nvt_adiabatic().

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subroutine constraint::rattle_ext_info	(	INTEGER,intent(in)	log_unit,
		INTEGER,intent(in)	irattle_ext,
		REAL(KIND=dp),intent(in)	max_sigma,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Dumps convergence info about rattle - intermolecular constraint loop.

History: Teodoro Laino [tlaino] 2007 - University of Zurich

Definition at line 760 of file constraint.f90.

References Max_Shake_Iter.

Referenced by rattle_control(), and rattle_roll_control().

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subroutine constraint::rattle_int_info	(	INTEGER,intent(in)	log_unit,
		INTEGER,intent(in)	i,
		INTEGER,intent(in)	irattle_int,
		REAL(KIND=dp),intent(in)	max_sigma,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Dumps convergence info about rattle - intramolecular constraint loop.

History: Teodoro Laino [tlaino] 2007 - University of Zurich

Definition at line 731 of file constraint.f90.

References Max_Shake_Iter.

Referenced by rattle_control(), and rattle_roll_control().

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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(cp_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,
		TYPE(cp_error_type),intent(inout)	error
	)

History: Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints

Definition at line 430 of file constraint.f90.

References cell, constraint_util::check_tol(), dump_lagrange_mult(), error, molecule_kind_types::get_molecule_kind(), local_particles, input_constants::npt_f_ensemble, particle_set, rattle_ext_info(), rattle_int_info(), constraint_clv::rattle_roll_colv_ext(), constraint_clv::rattle_roll_colv_int(), and timings::timeset().

Referenced by integrator_utils::rattle_roll_setup().

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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,
		INTEGER,intent(in)	group,
		TYPE(distribution_1d_type),pointer	local_particles,
		TYPE(cp_error_type),intent(inout)	error
	)

History: Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints

Definition at line 82 of file constraint.f90.

References cell, dump_lagrange_mult(), error, molecule_kind_types::get_molecule_kind(), local_particles, Max_Shake_Iter, particle_set, constraint_clv::shake_colv_ext(), constraint_clv::shake_colv_int(), shake_ext_info(), shake_int_info(), constraint_vsite::shake_vsite_ext(), and timings::timeset().

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subroutine constraint::shake_ext_info	(	INTEGER,intent(in)	log_unit,
		INTEGER,intent(in)	ishake_ext,
		REAL(KIND=dp),intent(in)	max_sigma,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Dumps convergence info about shake - intermolecular constraint loop.

History: Teodoro Laino [tlaino] 2007 - University of Zurich

Definition at line 702 of file constraint.f90.

References Max_Shake_Iter.

Referenced by shake_control(), and shake_roll_control().

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subroutine constraint::shake_int_info	(	INTEGER,intent(in)	log_unit,
		INTEGER,intent(in)	i,
		INTEGER,intent(in)	ishake_int,
		REAL(KIND=dp),intent(in)	max_sigma,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Dumps convergence info about shake - intramolecular constraint loop.

History: Teodoro Laino [tlaino] 2007 - University of Zurich

Definition at line 673 of file constraint.f90.

References Max_Shake_Iter.

Referenced by shake_control(), and shake_roll_control().

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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,
		INTEGER,intent(in)	group,
		REAL(KIND=dp),dimension(:, :),intent(in),optional	u,
		TYPE(cell_type),pointer	cell,
		TYPE(distribution_1d_type),pointer	local_particles,
		TYPE(cp_error_type),intent(inout)	error
	)

History: Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints

Definition at line 295 of file constraint.f90.

References cell, constraint_util::check_tol(), dump_lagrange_mult(), error, molecule_kind_types::get_molecule_kind(), local_particles, input_constants::npt_f_ensemble, particle_set, shake_ext_info(), shake_int_info(), constraint_clv::shake_roll_colv_ext(), constraint_clv::shake_roll_colv_int(), and timings::timeset().

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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,
		TYPE(cp_error_type),intent(inout)	error
	)