force_env_utils Namespace Reference

Util force_env module. More...

Functions
subroutine, public	force_env_shake (force_env, dt, shake_tol, log_unit, lagrange_mult, dump_lm, pos, vel, compold, reset, error)
	perform shake (enforcing of constraints)
subroutine, public	force_env_rattle (force_env, dt, shake_tol, log_unit, lagrange_mult, dump_lm, vel, reset, error)
	perform rattle (enforcing of constraints on velocities) This routine can be easily adapted to performe rattle on whatever other vector different from forces..
subroutine, public	rescale_forces (force_env, error)
	Rescale forces if requested.
subroutine, public	write_stress_tensor (pv_virial, output_unit, cell, ndigits, numerical, error)
	Variable precision output of the stress tensor.
subroutine, public	write_forces (particles, output_unit, label, ndigits, total_force, grand_total_force, error)
	Write forces.
Variables
CHARACTER(len=*), parameter, private	moduleN = 'force_env_utils'

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Detailed Description

Util force_env module.

Author:

Teodoro Laino [tlaino] - 02.2011

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Function Documentation

subroutine,public force_env_utils::force_env_rattle	(	TYPE(force_env_type),pointer	force_env,
		REAL(kind=dp),intent(in),optional	dt,
		REAL(kind=dp),intent(in)	shake_tol,
		INTEGER,intent(in),optional	log_unit,
		INTEGER,intent(in),optional	lagrange_mult,
		LOGICAL,intent(in),optional	dump_lm,
		REAL(KIND=dp),dimension(:, :),intent(inout),optional,target	vel,
		LOGICAL,intent(in),optional	reset,
		TYPE(cp_error_type),intent(inout)	error
	)

perform rattle (enforcing of constraints on velocities) This routine can be easily adapted to performe rattle on whatever other vector different from forces..

Parameters:

force_env	the force env to shake
dt	the dt for shake (if you are not interested in the velocities it can be any positive number)
shake_tol	the tolerance for shake
log_unit	if >0 then some information on the shake is printed, defaults to -1
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

tlaino

Definition at line 246 of file force_env_utils.f90.

References cp_subsys_types::cp_subsys_get(), CPPostcondition, error, force_env_types::force_env_get(), particle_set, constraint::rattle_control(), timings::timeset(), and particle_types::update_particle_set().

Referenced by md_vel_utils::setup_velocities().

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subroutine,public force_env_utils::force_env_shake	(	TYPE(force_env_type),pointer	force_env,
		REAL(kind=dp),intent(in),optional	dt,
		REAL(kind=dp),intent(in)	shake_tol,
		INTEGER,intent(in),optional	log_unit,
		INTEGER,intent(in),optional	lagrange_mult,
		LOGICAL,intent(in),optional	dump_lm,
		REAL(KIND=dp),dimension(:, :),intent(inout),optional,target	pos,
		REAL(KIND=dp),dimension(:, :),intent(inout),optional,target	vel,
		LOGICAL,intent(in),optional	compold,
		LOGICAL,intent(in),optional	reset,
		TYPE(cp_error_type),intent(inout)	error
	)

perform shake (enforcing of constraints)

Parameters:

force_env	the force env to shake
dt	the dt for shake (if you are not interested in the velocities it can be any positive number)
shake_tol	the tolerance for shake
log_unit	if >0 then some information on the shake is printed, defaults to -1
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

fawzi

Definition at line 66 of file force_env_utils.f90.

References cp_subsys_types::cp_subsys_get(), CPPostcondition, error, force_env_types::force_env_get(), constraint_util::getold(), particle_set, timings::timeset(), and particle_types::update_particle_set().

Referenced by f77_interface::do_shake().

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subroutine,public force_env_utils::rescale_forces	(	TYPE(force_env_type),pointer	force_env,
		TYPE(cp_error_type),intent(inout)	error
	)

Rescale forces if requested.

Parameters:

force_env	the force env to shake
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

tlaino

Definition at line 392 of file force_env_utils.f90.

References cp_subsys_types::cp_subsys_get(), force_env_types::force_env_get(), input_section_types::section_vals_get(), and timings::timeset().

Referenced by force_env_methods::force_env_calc_energy_force().

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subroutine,public force_env_utils::write_forces	(	TYPE(particle_list_type),pointer	particles,
		INTEGER,intent(in)	output_unit,
		CHARACTER(LEN=*),intent(in)	label,
		INTEGER,intent(in)	ndigits,
		REAL(KIND=dp),dimension(3),intent(out)	total_force,
		REAL(KIND=dp),dimension(3),intent(inout),optional	grand_total_force,
		TYPE(cp_error_type),intent(inout)	error
	)

Write forces.

Author:

MK (06.09.2010)

Definition at line 512 of file force_env_utils.f90.

References error.

subroutine,public force_env_utils::write_stress_tensor	(	REAL(KIND=dp),dimension(3, 3),intent(in)	pv_virial,
		INTEGER,intent(in)	output_unit,
		TYPE(cell_type),pointer	cell,
		INTEGER,intent(in)	ndigits,
		LOGICAL,intent(in)	numerical,
		TYPE(cp_error_type),intent(inout)	error
	)

Variable precision output of the stress tensor.

Author:

MK (26.08.2010)

Definition at line 433 of file force_env_utils.f90.

References error, and physcon::pascal.

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Variable Documentation

CHARACTER(len=*),parameter,private force_env_utils::moduleN = 'force_env_utils'

Definition at line 44 of file force_env_utils.f90.