integrator_utils Module Reference

Provides integrator utility routines for the integrators. More...

Data Types
type	old_variables_type
type	tmp_variables_type
interface	set
interface	update_pv
interface	damp_v

Functions/Subroutines
subroutine, public	allocate_old (old, particle_set, npt)
	...
subroutine, public	deallocate_old (old)
	...
subroutine, public	allocate_tmp (md_env, tmp, nparticle, nshell, shell_adiabatic)
	allocate temporary variables to store positions and velocities used by the velocity-verlet integrator
subroutine, public	update_dealloc_tmp (tmp, particle_set, shell_particle_set, core_particle_set, para_env, shell_adiabatic, pos, vel, should_deall_vel)
	update positions and deallocate temporary variable
subroutine, public	get_s_ds (tmp, nparticle_kind, atomic_kind_set, local_particles, particle_set, dt, para_env, tmpv)
	...
elemental subroutine, public	damp_veps (npt, gamma1, dt)
	provides damping for barostat via nph_uniaxial_damped dynamics
subroutine, public	rattle_roll_setup (old, gci, atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, vel, dt, cell, npt, simpar, virial, vector_v, roll_tol, iroll, infree, first, para_env, u)
	update veps using multiplier obtained from SHAKE
subroutine, public	update_veps (box, npt, simpar, pv_kin, kin, virial, infree, virial_components)
	Routine to compute veps.
subroutine, public	vv_first (tmp, atomic_kind_set, local_particles, particle_set, core_particle_set, shell_particle_set, nparticle_kind, shell_adiabatic, dt, u, lfixd_list)
	First half of the velocity-verlet algorithm : update velocity by half step and positions by full step.
subroutine, public	vv_second (tmp, atomic_kind_set, local_particles, particle_set, core_particle_set, shell_particle_set, nparticle_kind, shell_adiabatic, dt, u)
	Second half of the velocity-verlet algorithm : update velocity by half step using the new forces.
subroutine, public	variable_timestep (md_env, tmp, dt, simpar, para_env, atomic_kind_set, local_particles, particle_set, core_particle_set, shell_particle_set, nparticle_kind, shell_adiabatic, npt)
	Compute the timestep rescaling factor.

Detailed Description

Provides integrator utility routines for the integrators.

History

Teodoro Laino [tlaino] 02.2008 - Splitting from integrator and creation Teodoro Laino [tlaino] 12.2008 - Preparing for VIRTUAL SITE constraints (patch by Marcel Baer)

Function/Subroutine Documentation

allocate_old()

subroutine, public integrator_utils::allocate_old	(	type(old_variables_type), pointer	old,
		type(particle_type), dimension(:), pointer	particle_set,
		type(npt_info_type), dimension(:, :), pointer	npt )

...

Parameters

old	...
particle_set	...
npt	...

History

none

Author

CJM

Definition at line 115 of file integrator_utils.F.

deallocate_old()

subroutine, public integrator_utils::deallocate_old

(

type(old_variables_type), pointer

old

)

...

Parameters

old

...

History

none

Author

CJM

Definition at line 148 of file integrator_utils.F.

allocate_tmp()

subroutine, public integrator_utils::allocate_tmp	(	type(md_environment_type), pointer	md_env,
		type(tmp_variables_type), pointer	tmp,
		integer, intent(in)	nparticle,
		integer, intent(in)	nshell,
		logical, intent(in)	shell_adiabatic )

allocate temporary variables to store positions and velocities used by the velocity-verlet integrator

Parameters

md_env	...
tmp	...
nparticle	...
nshell	...
shell_adiabatic	...

History

none

Author

MI (February 2008)

Definition at line 184 of file integrator_utils.F.

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update_dealloc_tmp()

subroutine, public integrator_utils::update_dealloc_tmp	(	type(tmp_variables_type), pointer	tmp,
		type(particle_type), dimension(:), pointer	particle_set,
		type(particle_type), dimension(:), pointer	shell_particle_set,
		type(particle_type), dimension(:), pointer	core_particle_set,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in)	shell_adiabatic,
		logical, intent(in), optional	pos,
		logical, intent(in), optional	vel,
		logical, intent(in), optional	should_deall_vel )

update positions and deallocate temporary variable

Parameters

tmp	...
particle_set	...
shell_particle_set	...
core_particle_set	...
para_env	...
shell_adiabatic	...
pos	...
vel	...
should_deall_vel	...

History

none

Author

MI (February 2008)

Definition at line 258 of file integrator_utils.F.

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get_s_ds()

subroutine, public integrator_utils::get_s_ds	(	type(tmp_variables_type), pointer	tmp,
		integer	nparticle_kind,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(distribution_1d_type), pointer	local_particles,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp)	dt,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in), optional	tmpv )

...

Parameters

tmp	...
nparticle_kind	...
atomic_kind_set	...
local_particles	...
particle_set	...
dt	...
para_env	...
tmpv	...

History

• Created [2004-07]

Author

Joost VandeVondele

Definition at line 328 of file integrator_utils.F.

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damp_veps()

elemental subroutine, public integrator_utils::damp_veps	(	type(npt_info_type), intent(inout)	npt,
		real(kind=dp), intent(in)	gamma1,
		real(kind=dp), intent(in)	dt )

provides damping for barostat via nph_uniaxial_damped dynamics

Parameters

npt	...
gamma1	...
dt	...

History

none

Author

CJM

Definition at line 672 of file integrator_utils.F.

rattle_roll_setup()

subroutine, public integrator_utils::rattle_roll_setup	(	type(old_variables_type), pointer	old,
		type(global_constraint_type), pointer	gci,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), pointer	local_particles,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(distribution_1d_type), pointer	local_molecules,
		real(kind=dp), dimension(:, :), intent(inout)	vel,
		real(kind=dp), intent(in)	dt,
		type(cell_type), pointer	cell,
		type(npt_info_type), dimension(:, :), pointer	npt,
		type(simpar_type), intent(in)	simpar,
		type(virial_type), pointer	virial,
		real(kind=dp), dimension(:), intent(in)	vector_v,
		real(kind=dp), intent(out)	roll_tol,
		integer, intent(inout)	iroll,
		real(kind=dp), intent(in)	infree,
		logical, intent(inout)	first,
		type(mp_para_env_type), intent(in)	para_env,
		real(kind=dp), dimension(:, :), intent(in), optional	u )

update veps using multiplier obtained from SHAKE

Parameters

old	...
gci	...
atomic_kind_set	...
particle_set	...
local_particles	...
molecule_kind_set	...
molecule_set	...
local_molecules	...
vel	...
dt	...
cell	...
npt	...
simpar	...
virial	...
vector_v	...
roll_tol	...
iroll	...
infree	...
first	...
para_env	...
u	...

History

none

Author

CJM

Definition at line 713 of file integrator_utils.F.

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update_veps()

subroutine, public integrator_utils::update_veps	(	type(cell_type), pointer	box,
		type(npt_info_type), dimension(:, :), intent(inout)	npt,
		type(simpar_type), intent(in)	simpar,
		real(kind=dp), dimension(:, :), intent(in)	pv_kin,
		real(kind=dp), intent(in)	kin,
		type(virial_type), intent(inout)	virial,
		real(kind=dp), intent(in)	infree,
		integer, intent(in), optional	virial_components )

Routine to compute veps.

Parameters

box	...
npt	...
simpar	...
pv_kin	...
kin	...
virial	...
infree	...
virial_components	...

History

none

Author

CJM

Definition at line 935 of file integrator_utils.F.

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vv_first()

subroutine, public integrator_utils::vv_first	(	type(tmp_variables_type), pointer	tmp,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(distribution_1d_type), pointer	local_particles,
		type(particle_type), dimension(:), pointer	particle_set,
		type(particle_type), dimension(:), pointer	core_particle_set,
		type(particle_type), dimension(:), pointer	shell_particle_set,
		integer, intent(in)	nparticle_kind,
		logical, intent(in)	shell_adiabatic,
		real(kind=dp)	dt,
		real(kind=dp), dimension(3, 3), optional	u,
		type(local_fixd_constraint_type), dimension(:), optional	lfixd_list )

First half of the velocity-verlet algorithm : update velocity by half step and positions by full step.

Parameters

tmp	...
atomic_kind_set	...
local_particles	...
particle_set	...
core_particle_set	...
shell_particle_set	...
nparticle_kind	...
shell_adiabatic	...
dt	...
u	...
lfixd_list	...

History

none

Author

MI (February 2008)

Definition at line 1125 of file integrator_utils.F.

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vv_second()

subroutine, public integrator_utils::vv_second	(	type(tmp_variables_type), pointer	tmp,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(distribution_1d_type), pointer	local_particles,
		type(particle_type), dimension(:), pointer	particle_set,
		type(particle_type), dimension(:), pointer	core_particle_set,
		type(particle_type), dimension(:), pointer	shell_particle_set,
		integer, intent(in)	nparticle_kind,
		logical, intent(in)	shell_adiabatic,
		real(kind=dp)	dt,
		real(kind=dp), dimension(3, 3), optional	u )

Second half of the velocity-verlet algorithm : update velocity by half step using the new forces.

Parameters

tmp	...
atomic_kind_set	...
local_particles	...
particle_set	...
core_particle_set	...
shell_particle_set	...
nparticle_kind	...
shell_adiabatic	...
dt	...
u	...

History

none

Author

MI (February 2008)

Definition at line 1340 of file integrator_utils.F.

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variable_timestep()

subroutine, public integrator_utils::variable_timestep	(	type(md_environment_type), pointer	md_env,
		type(tmp_variables_type), pointer	tmp,
		real(kind=dp), intent(inout)	dt,
		type(simpar_type), pointer	simpar,
		type(mp_para_env_type), pointer	para_env,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(distribution_1d_type), pointer	local_particles,
		type(particle_type), dimension(:), pointer	particle_set,
		type(particle_type), dimension(:), pointer	core_particle_set,
		type(particle_type), dimension(:), pointer	shell_particle_set,
		integer, intent(in)	nparticle_kind,
		logical, intent(in)	shell_adiabatic,
		type(npt_info_type), dimension(:, :), optional, pointer	npt )

Compute the timestep rescaling factor.

Parameters

md_env	...
tmp	...
dt	...
simpar	...
para_env	...
atomic_kind_set	...
local_particles	...
particle_set	...
core_particle_set	...
shell_particle_set	...
nparticle_kind	...
shell_adiabatic	...
npt	...

History

none

Author

MI (October 2008)

Definition at line 1556 of file integrator_utils.F.

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