LCOV - code coverage report
Current view: top level - wannier/uhu - wann_uHu_radintsra4.F (source / functions) Hit Total Coverage
Test: combined.info Lines: 0 19 0.0 %
Date: 2019-09-08 04:53:50 Functions: 0 1 0.0 %

          Line data    Source code
       1             : c*************************************************c
       2             : c   compute radial integrals of sph. Hamiltonian  c
       3             : c   in scalar relativistic approximation between  c
       4             : c   products of radial function u and spherical   c
       5             : c   Bessel functions                              c
       6             : c                                                 c
       7             : c   integral = < uj1 | H_sra(lzb) | uj2 >         c
       8             : c*************************************************c
       9             : c                       J.-P. Hanke, Dec. 2015    c
      10             : c*************************************************c
      11             :       MODULE m_wann_uHu_radintsra4
      12             :       CONTAINS
      13             : 
      14           0 :       SUBROUTINE wann_uHu_radintsra4(jmtd,jri,rmsh,dx,e,vr,vm,
      15           0 :      >                           uj1,uj2,duj2,lmaxd,lzb,
      16             :      >                           integral)
      17             : 
      18             :       USE m_intgr, ONLY : intgr3
      19             :       USE m_constants
      20             :       IMPLICIT NONE
      21             : 
      22             :       REAL difcub
      23             :       EXTERNAL difcub
      24             :       
      25             :       INTEGER, INTENT(IN) :: jri,jmtd,lmaxd
      26             :       REAL, INTENT(OUT) :: integral
      27             :       REAL, INTENT(IN) :: vr(jmtd),vm(jmtd),rmsh(jmtd),dx,e
      28             :       REAL, INTENT(IN) :: uj1(jmtd,2)      ! u(b1)*j
      29             :       REAL, INTENT(IN) :: uj2(jmtd,2)      ! u(b2)*j
      30             :       REAL, INTENT(IN) :: duj2(jmtd,2)     ! d/dr (u(b2)j)
      31             :       INTEGER, INTENT(IN) :: lzb         ! l of zentrifugal barrier
      32             : 
      33           0 :       REAL, ALLOCATABLE :: x(:)
      34             :       REAL :: c,c2,cin2,cin
      35             :       REAL :: ll,xi,vv,mm,vv2
      36             :       REAL :: sfp
      37             :       INTEGER :: i,j
      38             : 
      39           0 :       c = c_light(1.)
      40           0 :       c2 = c*c
      41           0 :       cin = 1./c
      42           0 :       cin2 = cin*cin
      43           0 :       ll = lzb*(lzb+1)
      44           0 :       sfp = sqrt(4.0*pimach())
      45             : 
      46           0 :       allocate( x(jri) )
      47             : 
      48             :       ! compute matrix elements of semi-relativistic
      49             :       ! Hamiltonian [Eq.(3.54) in PhD thesis of P.Kurz]
      50           0 :       DO i = 1, jri
      51           0 :          xi = rmsh(i)
      52           0 :          vv = vr(i) / xi !* sfp
      53           0 :          vv2= vm(i) / xi !* sfp
      54           0 :          mm = 1. + 0.5 * cin2 * ( e - vv2 )
      55             :          x(i) = 
      56             :      >        ! large-H-large
      57             :      >          uj1(i,1) * uj2(i,1) * ( 0.5 / mm * ll / xi / xi + vv )
      58             :      >        ! small-H-small
      59             :      >        + uj1(i,2) * uj2(i,2) * ( -2. * c2 + vv )
      60             :      >        ! large-H-small (not symmetrized)
      61             :      >        - c * uj1(i,1) * (2. * uj2(i,2) / xi + duj2(i,2) )
      62             :      >        ! small-H-large (not symmetrized)
      63           0 :      >        + c * uj1(i,2) * duj2(i,1)
      64             :       ENDDO
      65           0 :       call intgr3(x,rmsh,dx,jri,integral)
      66             : 
      67           0 :       deallocate( x )
      68             : 
      69           0 :       END SUBROUTINE wann_uHu_radintsra4
      70             :       END MODULE m_wann_uHu_radintsra4

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