pint_staging Module Reference

Data type and methods dealing with PI calcs in staging coordinates. More...

Functions/Subroutines
subroutine, public	staging_env_create (staging_env, staging_section, p, kt)
	creates the data needed for a staging transformation
elemental subroutine, public	staging_release (staging_env)
	releases the staging environment, kept for symmetry reasons with staging_env_create
pure subroutine, public	staging_init_masses (staging_env, mass, mass_beads, mass_fict, q)
	initializes the masses and fictitious masses compatibly with the staging information
pure subroutine, public	staging_x2u (staging_env, ux, x)
	Transforms from the x into the u variables using a staging transformation for the positions.
pure subroutine, public	staging_u2x (staging_env, ux, x)
	transform from the u variable to the x (back staging transformation for the positions)
pure subroutine, public	staging_f2uf (staging_env, uf, f)
	staging transformation for the forces
pure subroutine, public	staging_calc_uf_h (staging_env, mass_beads, ux, uf_h, e_h)
	calculates the harmonic force in the staging basis

Detailed Description

Data type and methods dealing with PI calcs in staging coordinates.

Author

fawzi

History

2006-02 created 2006-11 modified so it might actually work [hforbert] 2009-04-07 moved from pint_types module to a separate file [lwalewski]

Function/Subroutine Documentation

staging_env_create()

subroutine, public pint_staging::staging_env_create	(	type(staging_env_type), intent(out)	staging_env,
		type(section_vals_type), pointer	staging_section,
		integer, intent(in)	p,
		real(kind=dp), intent(in)	kt
	)

creates the data needed for a staging transformation

Parameters

staging_env	...
staging_section	...
p	...
kT	...

Author

fawzi

Definition at line 44 of file pint_staging.F.

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staging_release()

elemental subroutine, public pint_staging::staging_release

(

type(staging_env_type), intent(in)

staging_env

)

releases the staging environment, kept for symmetry reasons with staging_env_create

Parameters

staging_env

the staging_env to release

Author

Fawzi Mohamed

Definition at line 68 of file pint_staging.F.

staging_init_masses()

pure subroutine, public pint_staging::staging_init_masses	(	type(staging_env_type), intent(in)	staging_env,
		real(kind=dp), dimension(:), intent(in)	mass,
		real(kind=dp), dimension(:, :), intent(out), optional	mass_beads,
		real(kind=dp), dimension(:, :), intent(out), optional	mass_fict,
		real(kind=dp), dimension(:), intent(out), optional	q
	)

initializes the masses and fictitious masses compatibly with the staging information

Parameters

staging_env	the definition of the staging transformation
mass	input the masses of the particles
mass_beads	masses of the beads
mass_fict	the fictitious masses
Q	masses of the nose thermostats

History

11.2003 created [fawzi]

Author

Fawzi Mohamed

Definition at line 86 of file pint_staging.F.

staging_x2u()

pure subroutine, public pint_staging::staging_x2u	(	type(staging_env_type), intent(in)	staging_env,
		real(kind=dp), dimension(:, :), intent(out)	ux,
		real(kind=dp), dimension(:, :), intent(in)	x
	)

Transforms from the x into the u variables using a staging transformation for the positions.

Parameters

staging_env	the environment for the staging transformation
ux	will contain the u variable
x	the positions to transform

Author

fawzi

Definition at line 142 of file pint_staging.F.

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staging_u2x()

pure subroutine, public pint_staging::staging_u2x	(	type(staging_env_type), intent(in)	staging_env,
		real(kind=dp), dimension(:, :), intent(in)	ux,
		real(kind=dp), dimension(:, :), intent(out)	x
	)

transform from the u variable to the x (back staging transformation for the positions)

Parameters

staging_env	the environment for the staging transformation
ux	the u variable (positions to be backtransformed)
x	will contain the positions

Author

fawzi

Definition at line 168 of file pint_staging.F.

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staging_f2uf()

pure subroutine, public pint_staging::staging_f2uf	(	type(staging_env_type), intent(in)	staging_env,
		real(kind=dp), dimension(:, :), intent(out)	uf,
		real(kind=dp), dimension(:, :), intent(in)	f
	)

staging transformation for the forces

Parameters

staging_env	the environment for the staging transformation
uf	will contain the forces after for the transformed variable
f	the forces to transform

Author

fawzi

Definition at line 210 of file pint_staging.F.

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staging_calc_uf_h()

pure subroutine, public pint_staging::staging_calc_uf_h	(	type(staging_env_type), intent(in)	staging_env,
		real(kind=dp), dimension(:, :), pointer	mass_beads,
		real(kind=dp), dimension(:, :), pointer	ux,
		real(kind=dp), dimension(:, :), pointer	uf_h,
		real(kind=dp), intent(out)	e_h
	)

calculates the harmonic force in the staging basis

Parameters

staging_env	the staging environment
mass_beads	the masses of the beads
ux	the positions of the beads in the staging basis
uf_h	the harmonic forces (not accelerations)
e_h	...

Author

fawzi

Definition at line 259 of file pint_staging.F.

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