force_env_utils Module Reference

Util force_env module. More...

Functions/Subroutines
subroutine, public	force_env_shake (force_env, dt, shake_tol, log_unit, lagrange_mult, dump_lm, pos, vel, compold, reset)
	perform shake (enforcing of constraints)
subroutine, public	force_env_rattle (force_env, dt, shake_tol, log_unit, lagrange_mult, dump_lm, vel, reset)
	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)
	Rescale forces if requested.
subroutine, public	write_forces (particles, iw, label, ndigits, unit_string, total_force, grand_total_force, zero_force_core_shell_atom)
	Write forces.
subroutine, public	write_atener (iounit, particles, atener, label)
	Write the atomic coordinates, types, and energies.

Detailed Description

Util force_env module.

Author

Teodoro Laino [tlaino] - 02.2011

Function/Subroutine Documentation

force_env_shake()

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
	)

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
lagrange_mult	...
dump_lm	...
pos	...
vel	...
compold	...
reset	...

Author

fawzi

Definition at line 70 of file force_env_utils.F.

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force_env_rattle()

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
	)

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
lagrange_mult	...
dump_lm	...
vel	...
reset	...

Author

tlaino

Definition at line 238 of file force_env_utils.F.

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rescale_forces()

subroutine, public force_env_utils::rescale_forces

(

type(force_env_type), pointer

force_env

)

Rescale forces if requested.

Parameters

force_env

the force env to shake

Author

tlaino

Definition at line 371 of file force_env_utils.F.

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write_forces()

subroutine, public force_env_utils::write_forces	(	type(particle_list_type), pointer	particles,
		integer, intent(in)	iw,
		character(len=*), intent(in)	label,
		integer, intent(in)	ndigits,
		character(len=default_string_length), intent(in)	unit_string,
		real(kind=dp), dimension(3), intent(out)	total_force,
		real(kind=dp), dimension(3), intent(inout), optional	grand_total_force,
		logical, intent(in), optional	zero_force_core_shell_atom
	)

Write forces.

Parameters

particles	...
iw	...
label	...
ndigits	...
unit_string	...
total_force	...
grand_total_force	...
zero_force_core_shell_atom	...

Author

MK (06.09.2010)

Definition at line 417 of file force_env_utils.F.

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write_atener()

subroutine, public force_env_utils::write_atener	(	integer, intent(in)	iounit,
		type(particle_list_type), pointer	particles,
		real(kind=dp), dimension(:), intent(in)	atener,
		character(len=*), intent(in)	label
	)

Write the atomic coordinates, types, and energies.

Parameters

iounit	...
particles	...
atener	...
label	...

Date

05.06.2023

Author

JGH

Version

1.0

Definition at line 514 of file force_env_utils.F.

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