LCOV - code coverage report
Current view: top level - cdn - slab_dim.f90 (source / functions) Hit Total Coverage
Test: combined.info Lines: 0 16 0.0 %
Date: 2019-09-08 04:53:50 Functions: 0 1 0.0 %

          Line data    Source code
       1             : MODULE m_slabdim
       2             :   USE m_juDFT
       3             : CONTAINS
       4           0 :   SUBROUTINE slab_dim(atoms,nsld)
       5             :     !***********************************************************************
       6             :     !     This subroutine calculates  the number of layers in the slab 
       7             :     !     
       8             :     !                                   Yury Koroteev 2003-09-30
       9             :     !***********************************************************************
      10             :     !                     ABBREVIATIONS
      11             :     !
      12             :     ! natd                  : in, the number of atoms in the film
      13             :     ! pos(3,natd)         : in, the coordinates of atoms in the film
      14             :     ! ntypd,ntype           : in, the number of mt-sphere types
      15             :     ! neq(ntypd)            : in, the number of mt-spheres of the same type
      16             :     !-----------------------------------------------------------------------
      17             :     ! nsld                  : out, the number of layers in the film
      18             :     !-----------------------------------------------------------------------
      19             :     ! znz(nsl)              : work, the z-ordinate of mt-spheres in 
      20             :     !                               the nsl-layer 
      21             :     !-----------------------------------------------------------------------
      22             :     !
      23             :     USE m_types_setup
      24             :     IMPLICIT NONE
      25             : 
      26             :     TYPE(t_atoms),INTENT(IN)   :: atoms
      27             :     !   ..
      28             :     !       ..Scalar Argument
      29             :     INTEGER, INTENT (OUT) :: nsld
      30             :     !       ..
      31             :     !       ..Array Arguments
      32             :     !       ..
      33             :     !       ..Local Scalars 
      34             :     INTEGER  iz,i,j,na,nz
      35             :     REAL    zs
      36             :     !       ..
      37             :     !       ..Local Arrays 
      38           0 :     REAL    znz(atoms%nat)
      39             :     !       ..
      40             :     !    ----------------------------------------------
      41             :     REAL,PARAMETER:: epsz=1.e-3 
      42             :     !    ----------------------------------------------
      43             :     !
      44             :     ! --->  Calculate the number of the film layers (nsld)
      45             :     !
      46           0 :     znz(1) = atoms%pos(3,1)
      47           0 :     nz = 1
      48           0 :     na = 0
      49           0 :     DO i=1,atoms%ntype
      50           0 :        equivAtomsLoop: DO j=1,atoms%neq(i)
      51           0 :           na = na + 1
      52           0 :           zs = atoms%pos(3,na)
      53           0 :           DO iz=1,nz
      54           0 :              IF(ABS(zs-znz(iz)).LT.epsz) CYCLE equivAtomsLoop
      55             :           END DO
      56           0 :           nz = nz+1
      57           0 :           znz(nz) = zs
      58             :        END DO equivAtomsLoop
      59             :     END DO
      60           0 :     nsld = nz
      61           0 :     IF(nsld>atoms%nat)   CALL juDFT_error("nsld.GT.atoms%nat ",calledby="slab_dim")
      62             :     !
      63           0 :   END SUBROUTINE slab_dim
      64             : END MODULE m_slabdim
      65             : 

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