On 13/02/2007, at 3:22, Andrey V. Semichaevsky wrote:
Hi Andrey,
You're right, phiatm and rphiatm are the interface to the basis
functions.
Am I correct to say that phiatm.f is going to give me an
implicitly angularly-dependent basis function if I call this
function for
various values of vector r? Thanks.
You have to specify the species index and the index of the orbital
you're interested:
subroutine phiatm(is,io,r,phi,grphi)
integer, intent(in) :: is ! Species index
integer, intent(in) :: io ! Orbital index (within atom)
! IO > 0 => Basis orbitals
! IO = 0 => Local screened pseudopotential
! IO < 0 => Kleynman-Bylander projectors
real(dp), intent(in) :: r(3) ! Point vector, relative to atom
real(dp), intent(out) :: phi ! Basis orbital, KB
projector, or
! local pseudopotential
real(dp), intent(out) :: grphi(3)! Gradient of BO, KB proj, or
Loc ps
Regards,
Eduardo
