pint_transformations Module Reference

Functions/Subroutines
subroutine, public	pint_x2u (pint_env, ux, x)
	Transforms from the x into the u variables (at the moment a staging transformation for the positions)
subroutine, public	pint_u2x (pint_env, ux, x)
	transform from the u variable to the x (inverse of x2u)
subroutine, public	pint_f2uf (pint_env, uf, f)
	transformation x to u for the forces

Function/Subroutine Documentation

pint_x2u()

subroutine, public pint_transformations::pint_x2u	(	type(pint_env_type), intent(in)	pint_env,
		real(kind=dp), dimension(:, :), intent(out), optional, target	ux,
		real(kind=dp), dimension(:, :), intent(in), optional, target	x
	)

Transforms from the x into the u variables (at the moment a staging transformation for the positions)

Parameters

pint_env	the path integral environment
ux	will contain the u variable (defaults to pint_envux)
x	the positions to transform (defaults to pint_envx)

History

Added normal mode transformation [hforbert]

Author

fawzi

Definition at line 42 of file pint_transformations.F.

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pint_u2x()

subroutine, public pint_transformations::pint_u2x	(	type(pint_env_type), intent(in)	pint_env,
		real(kind=dp), dimension(:, :), intent(in), optional, target	ux,
		real(kind=dp), dimension(:, :), intent(out), optional, target	x
	)

transform from the u variable to the x (inverse of x2u)

Parameters

pint_env	path integral environment
ux	the u variable (positions to be backtransformed)
x	will contain the positions

History

Added normal mode transformation by hforbert

Author

fawzi

Definition at line 74 of file pint_transformations.F.

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pint_f2uf()

subroutine, public pint_transformations::pint_f2uf	(	type(pint_env_type), intent(in)	pint_env,
		real(kind=dp), dimension(:, :), intent(out), optional, target	uf,
		real(kind=dp), dimension(:, :), intent(in), optional, target	f
	)

transformation x to u for the forces

Parameters

pint_env	the path integral environment
uf	will contain the accelerations for the transformed variables afterwards
f	the forces to transform

History

Added normal mode transformation [hforbert] Divide forces by the number of beads, since the replication environment (should) give raw forces [hforbert]

Author

fawzi

Definition at line 109 of file pint_transformations.F.

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