Line data    Source code

       1             : MODULE m_radfun
       2             :   USE m_juDFT
       3             : CONTAINS
       4       77045 :   SUBROUTINE radfun(l,itype,jsp,e,vr,atoms, f,g,usdus,nodeu,noded,wronk)
       5             :     !*********************************************************************
       6             :     !     generates the scalar relativistic wavefunctions (function: f;
       7             :     !     energy derivative: g) at an energy e for angular momentum l.
       8             :     !     the values on the sphere boundaries are also returned.
       9             :     !             m. weinert   jan. 1987
      10             :     !     the solutions r*u(r) are on a log. mesh.
      11             :     !
      12             :     !      us ... u(R) if R is the muffin tin Radius
      13             :     !     dus ... u'(R)   (radial derivative)
      14             :     !             .               .
      15             :     !     uds ... u(R)   duds ... u'(R)  (energy derivative)
      16             :     !              . .
      17             :     !     ddn ... <u|u>  norm of u-dot
      18             :     !
      19             :     !*********************************************************************
      20             : 
      21             :     USE m_constants, ONLY : c_light
      22             :     USE m_radsra
      23             :     USE m_radsrd
      24             :     USE m_types
      25             :     IMPLICIT NONE
      26             :     TYPE(t_usdus),INTENT(INOUT):: usdus
      27             :     TYPE(t_atoms),INTENT(IN)   :: atoms
      28             :     !     ..
      29             :     !     .. Scalar Arguments ..
      30             :     INTEGER, INTENT (IN) :: l,itype,jsp
      31             :     INTEGER, INTENT (OUT):: noded,nodeu
      32             :     REAL,    INTENT (IN) :: e
      33             :     REAL,    INTENT (OUT):: wronk
      34             :     !     ..
      35             :     !     .. Array Arguments ..
      36             :     REAL,    INTENT (IN) :: vr(atoms%jmtd)
      37             :     REAL,    INTENT (OUT):: f(atoms%jmtd,2),g(atoms%jmtd,2)
      38             :     !     ..
      39             :     !     ..
      40             :     REAL :: c,us,dus
      41       77045 :     IF (atoms%jri(itype)>atoms%jmtd)  CALL juDFT_error("atoms%jmtd too small","radfun")
      42             :     !
      43       77045 :     c = c_light(1.0)
      44             :     !
      45             :     !--->    calculate normalized function at e
      46             :     CALL radsra(e,l,vr,atoms%rmsh(1,itype),atoms%dx(itype),atoms%jri(itype),&
      47       77045 :          c, usdus%us(l,itype,jsp),usdus%dus(l,itype,jsp),nodeu,f(:,1),f(:,2))
      48             :     !
      49             :     !--->    calculate orthogonal energy derivative at e
      50             :     CALL radsrd(e,l,vr,atoms%rmsh(1,itype),atoms%dx(itype),atoms%jri(itype),&
      51             :          c, usdus%uds(l,itype,jsp),usdus%duds(l,itype,jsp),usdus%ddn(l,itype,jsp),&
      52       77045 :          noded,g(:,1),g(:,2), f(:,1),f(:,2),usdus%dus(l,itype,jsp))
      53             :     !
      54             :     !--->    calculate wronskian
      55       77045 :     wronk = usdus%uds(l,itype,jsp)*usdus%dus(l,itype,jsp) - usdus%duds(l,itype,jsp)*usdus%us(l,itype,jsp)
      56             : 
      57       77045 :   END SUBROUTINE radfun
      58             : END MODULE m_radfun