dimer_utils Module Reference

Contains utilities for a Dimer Method calculations. More...

Functions/Subroutines
subroutine, public	rotate_dimer (nvec, theta, dt)
	Performs a rotation of the unit dimer vector.
subroutine, public	update_dimer_vec (dimer_env, motion_section)
	Updates the orientation of the dimer vector in the input file.
subroutine, public	get_theta (gradient, dimer_env, norm)
	This function orthonormalize the vector for the rotational search.

Variables
real(kind=dp), parameter, public	dimer_thrs = EPSILON(0.0_dp)*1.0E4_dp

Detailed Description

Contains utilities for a Dimer Method calculations.

History

none

Author

Luca Bellucci and Teodoro Laino - created [tlaino] - 01.2008

Function/Subroutine Documentation

rotate_dimer()

subroutine, public dimer_utils::rotate_dimer	(	real(kind=dp), dimension(:), pointer	nvec,
		real(kind=dp), dimension(:), pointer	theta,
		real(kind=dp)	dt
	)

Performs a rotation of the unit dimer vector.

Parameters

nvec	...
theta	...
dt	...

History

none

Author

Luca Bellucci and Teodoro Laino - created [tlaino] - 01.2008

Definition at line 45 of file dimer_utils.F.

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update_dimer_vec()

subroutine, public dimer_utils::update_dimer_vec	(	type(dimer_env_type), pointer	dimer_env,
		type(section_vals_type), pointer	motion_section
	)

Updates the orientation of the dimer vector in the input file.

Parameters

dimer_env	...
motion_section	...

History

none

Author

Luca Bellucci and Teodoro Laino - created [tlaino] - 01.2008

Definition at line 73 of file dimer_utils.F.

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get_theta()

subroutine, public dimer_utils::get_theta	(	real(kind=dp), dimension(:)	gradient,
		type(dimer_env_type), pointer	dimer_env,
		real(kind=dp), intent(out)	norm
	)

This function orthonormalize the vector for the rotational search.

Parameters

gradient	...
dimer_env	...
norm	...

History

none

Author

Luca Bellucci and Teodoro Laino - created [tlaino] - 01.2008

Definition at line 117 of file dimer_utils.F.

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Variable Documentation

dimer_thrs

real(kind=dp), parameter, public dimer_utils::dimer_thrs = EPSILON(0.0_dp)*1.0E4_dp

Definition at line 32 of file dimer_utils.F.