negf_vectors Module Reference

Routines to deal with vectors in 3-D real space. More...

Functions/Subroutines
subroutine, public	contact_direction_vector (origin, direction_vector, origin_bias, direction_vector_bias, atomlist_screening, atomlist_bulk, subsys)
	compute direction vector of the given contact
pure real(kind=dp) function, public	projection_on_direction_vector (vector, vector0)
	project the 'vector' onto the direction 'vector0'. Both vectors should have the same origin.

Detailed Description

Routines to deal with vectors in 3-D real space.

Function/Subroutine Documentation

contact_direction_vector()

subroutine, public negf_vectors::contact_direction_vector	(	real(kind=dp), dimension(3), intent(out)	origin,
		real(kind=dp), dimension(3), intent(out)	direction_vector,
		real(kind=dp), dimension(3), intent(out)	origin_bias,
		real(kind=dp), dimension(3), intent(out)	direction_vector_bias,
		integer, dimension(:), intent(in)	atomlist_screening,
		integer, dimension(:), intent(in)	atomlist_bulk,
		type(qs_subsys_type), pointer	subsys
	)

compute direction vector of the given contact

Parameters

origin	origin
direction_vector	direction vector
origin_bias	origin which will be used to apply the external bias (in contrast with 'origin' it does not include screening region)
direction_vector_bias	direction vector which will be used to apply the external bias (together with 'origin_bias' it defines a contact region where the external potential is kept constant)
atomlist_screening	atoms belonging to the contact's screening region
atomlist_bulk	atoms belonging to the contact's bulk region
subsys	QuickStep subsystem

Author

Sergey Chulkov

Definition at line 42 of file negf_vectors.F.

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projection_on_direction_vector()

pure real(kind=dp) function, public negf_vectors::projection_on_direction_vector	(	real(kind=dp), dimension(3), intent(in)	vector,
		real(kind=dp), dimension(3), intent(in)	vector0
	)

project the 'vector' onto the direction 'vector0'. Both vectors should have the same origin.

Parameters

vector	vector to project
vector0	direction vector

Returns

projection (in terms of the direction vector's length)

Author

Sergey Chulkov

Note

& vector / / / *—|---—> vector0 l = proj * | vector0 |

Definition at line 133 of file negf_vectors.F.

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