pint_normalmode Module Reference

Data type and methods dealing with PI calcs in normal mode coords. More...

Functions/Subroutines
subroutine, public	normalmode_env_create (normalmode_env, normalmode_section, p, kt, propagator)
	creates the data needed for a normal mode transformation
pure subroutine, public	normalmode_release (normalmode_env)
	releases the normalmode environment
pure subroutine, public	normalmode_init_masses (normalmode_env, mass, mass_beads, mass_fict, q)
	initializes the masses and fictitious masses compatible with the normal mode information
subroutine, public	normalmode_x2u (normalmode_env, ux, x)
	Transforms from the x into the u variables using a normal mode transformation for the positions.
subroutine, public	normalmode_u2x (normalmode_env, ux, x)
	transform from the u variable to the x (back normal mode transformation for the positions)
subroutine, public	normalmode_f2uf (normalmode_env, uf, f)
	normalmode transformation for the forces
pure subroutine, public	normalmode_calc_uf_h (normalmode_env, mass_beads, ux, uf_h, e_h)
	calculates the harmonic force in the normal mode basis

Detailed Description

Data type and methods dealing with PI calcs in normal mode coords.

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] 2015-10 added alternative normal mode transformation needed by RPMD [Felix Uhl

Function/Subroutine Documentation

normalmode_env_create()

subroutine, public pint_normalmode::normalmode_env_create	(	type(normalmode_env_type), intent(out)	normalmode_env,
		type(section_vals_type), pointer	normalmode_section,
		integer, intent(in)	p,
		real(kind=dp), intent(in)	kt,
		integer, intent(in)	propagator
	)

creates the data needed for a normal mode transformation

Parameters

normalmode_env	...
normalmode_section	...
p	...
kT	...
propagator	...

Author

Harald Forbert

Definition at line 55 of file pint_normalmode.F.

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normalmode_release()

pure subroutine, public pint_normalmode::normalmode_release

(

type(normalmode_env_type), intent(inout)

normalmode_env

)

releases the normalmode environment

Parameters

normalmode_env

the normalmode_env to release

Author

Harald Forbert

Definition at line 187 of file pint_normalmode.F.

normalmode_init_masses()

pure subroutine, public pint_normalmode::normalmode_init_masses	(	type(normalmode_env_type), intent(in)	normalmode_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 compatible with the normal mode information

Parameters

normalmode_env	the definition of the normal mode 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

Author

Harald Forbert

Definition at line 207 of file pint_normalmode.F.

normalmode_x2u()

subroutine, public pint_normalmode::normalmode_x2u	(	type(normalmode_env_type), intent(inout)	normalmode_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 normal mode transformation for the positions.

Parameters

normalmode_env	the environment for the normal mode transformation
ux	will contain the u variable
x	the positions to transform

Author

Harald Forbert

Definition at line 250 of file pint_normalmode.F.

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normalmode_u2x()

subroutine, public pint_normalmode::normalmode_u2x	(	type(normalmode_env_type), intent(inout)	normalmode_env,
		real(kind=dp), dimension(:, :), intent(in)	ux,
		real(kind=dp), dimension(:, :), intent(out)	x
	)

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

Parameters

normalmode_env	the environment for the normal mode transformation
ux	the u variable (positions to be backtransformed)
x	will contain the positions

Author

Harald Forbert

Definition at line 268 of file pint_normalmode.F.

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normalmode_f2uf()

subroutine, public pint_normalmode::normalmode_f2uf	(	type(normalmode_env_type), intent(inout)	normalmode_env,
		real(kind=dp), dimension(:, :), intent(out)	uf,
		real(kind=dp), dimension(:, :), intent(in)	f
	)

normalmode transformation for the forces

Parameters

normalmode_env	the environment for the normal mode transformation
uf	will contain the forces for the transformed variables afterwards
f	the forces to transform

Author

Harald Forbert

Definition at line 285 of file pint_normalmode.F.

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normalmode_calc_uf_h()

pure subroutine, public pint_normalmode::normalmode_calc_uf_h	(	type(normalmode_env_type), intent(in)	normalmode_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 normal mode basis

Parameters

normalmode_env	the normal mode 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

Harald Forbert

Definition at line 304 of file pint_normalmode.F.

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