Hello, Nikolaos,
I found an interface to Siesta basis functions: subroutine rphiatm(is,io,r,phi,dphidr) in file atmfuncs.f:
subroutine rphiatm(is,io,r,phi,dphidr)
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 ! Radial distance, relative to atom
real(dp), intent(out) :: phi ! Basis orbital, KB projector, or
! local pseudopotential
real(dp), intent(out) :: dphidr ! Radial derivative of BO,
! KB proj, or Loc pseudopot.
C Returns the radial component of
C Kleynman-Bylander local pseudopotential, nonlocal projectors,
C and atomic basis orbitals (and their radial drivatives)
C Distances in Bohr
C 1) Each projector and basis function has a well defined total
C angular momentum (quantum number l).
C 2) Basis functions are normalized and mutually orthogonal
C 3) Projection functions are normalized and mutually orthogonal
C 4) Normalization of KB projectors |Phi_lm> is such that
C <Psi|V_KB|Psi'> = <Psi|V_local|Psi'> +
C Sum_lm( epsKB_l * <Psi|Phi_lm> * <Phi_lm|Psi'> )
C where epsKB_l is returned by function EPSKB
C 6) Returns exactly zero when |R| > RCUT(IS,IO)
C 7) RPHIATM with ITYPE = 0 is strictly equivalent to VNA_SUB
Hoperfully this would help you.
Andrey
I found an interface to Siesta basis functions: subroutine rphiatm(is,io,r,phi,dphidr) in file atmfuncs.f:
subroutine rphiatm(is,io,r,phi,dphidr)
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 ! Radial distance, relative to atom
real(dp), intent(out) :: phi ! Basis orbital, KB projector, or
! local pseudopotential
real(dp), intent(out) :: dphidr ! Radial derivative of BO,
! KB proj, or Loc pseudopot.
C Returns the radial component of
C Kleynman-Bylander local pseudopotential, nonlocal projectors,
C and atomic basis orbitals (and their radial drivatives)
C Distances in Bohr
C 1) Each projector and basis function has a well defined total
C angular momentum (quantum number l).
C 2) Basis functions are normalized and mutually orthogonal
C 3) Projection functions are normalized and mutually orthogonal
C 4) Normalization of KB projectors |Phi_lm> is such that
C <Psi|V_KB|Psi'> = <Psi|V_local|Psi'> +
C Sum_lm( epsKB_l * <Psi|Phi_lm> * <Phi_lm|Psi'> )
C where epsKB_l is returned by function EPSKB
C 6) Returns exactly zero when |R| > RCUT(IS,IO)
C 7) RPHIATM with ITYPE = 0 is strictly equivalent to VNA_SUB
Hoperfully this would help you.
Andrey
-----Original Message-----
From: Nikolaos Beglitis
Sent: Mar 7, 2007 11:24 AM
To: SIESTA-L@listserv.uam.es
Subject: [SIESTA-L] Wavefunctions
Dear Siesta users and developers,
I am looking to write a small program that will reconstruct
the total wavefunctions calculated by SIESTA. My aim is
the code to work with every system and calculation that can
be done with SIESTA. I've been through the relevant literature
about atomic orbitals and pseudopotentials however I have
the feeling that I am missing something.
I've been able to read the number of k-points used from
the systemlabel.KP file and the expansion coefficients
from the systemlabel.WFS file. If am not mistaken, I am
missing the information about the basis orbitals, and
perhaps many other things, plus a way to relate everything
with each other. I hope the latter will be easily figured out
once I have the basis orbitals.
Any hints would be much appreciated.
Kind regards,
Nick
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