Documentation for module negf_vectors

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

source: negf_vectors.F
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public Subroutines/Functions:

compute direction vector of the given contact
project the 'vector' onto the direction 'vector0'. Both vectors should have the same origin.

SUBROUTINEcontact_direction_vector(origin, direction_vector, atomlist_screening, atomlist_bulk, subsys)

compute direction vector of the given contact

Arguments:
REAL(dp),
INTENT(out)
:: origin(3) origin
REAL(dp),
INTENT(out)
:: direction_vector(3) direction vector
INTEGER,
INTENT(in)
:: atomlist_screening(:) atoms belonging to the contact's screening region
INTEGER,
INTENT(in)
:: atomlist_bulk(:) atoms belonging to the contact's bulk region
POINTER
:: subsys QuickStep subsystem

PURE FUNCTIONprojection_on_direction_vector(vector, vector0)

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

Return Value ::
REAL(dp)
Arguments:
REAL(dp),
INTENT(in)
:: vector(3) vector to project
REAL(dp),
INTENT(in)
:: vector0(3) direction vector