Line data    Source code

       1             : !--------------------------------------------------------------------------------
       2             : ! Copyright (c) 2018 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
       3             : ! This file is part of FLEUR and available as free software under the conditions
       4             : ! of the MIT license as expressed in the LICENSE file in more detail.
       5             : !--------------------------------------------------------------------------------
       6             : 
       7             : MODULE m_checkdopall
       8             : 
       9             : CONTAINS
      10             : 
      11          12 : SUBROUTINE checkDOPAll(input,sphhar,stars,atoms,sym,vacuum ,&
      12             :                        cell,potden,ispin,potdenIm)
      13             : 
      14             :    USE m_sphpts
      15             :    USE m_checkdop
      16             :    USE m_types
      17             :    USE m_cylpts
      18             :    USE m_points
      19             :    USE m_juDFT
      20             : 
      21             :    IMPLICIT NONE
      22             : 
      23             :    TYPE(t_input),INTENT(IN)     :: input
      24             :    
      25             :    TYPE(t_sphhar),intent(in)    :: sphhar      
      26             :    TYPE(t_stars),INTENT(IN)     :: stars
      27             :    TYPE(t_atoms),INTENT(IN)     :: atoms
      28             :    TYPE(t_sym),INTENT(IN)       :: sym
      29             :    TYPE(t_vacuum),INTENT(IN)    :: vacuum
      30             :     
      31             :    TYPE(t_cell),INTENT(IN)      :: cell
      32             :    TYPE(t_potden),INTENT(IN)    :: potden
      33             :    TYPE(t_potden),INTENT(IN),OPTIONAL :: potdenIm
      34             : 
      35             :    INTEGER, INTENT(IN)          :: ispin
      36             : 
      37             :    INTEGER                      :: npd, nat, n, ivac
      38             :    REAL                         :: signum
      39             : 
      40          12 :    REAL                         :: xp(3,(atoms%lmaxd+1+MOD(atoms%lmaxd+1,2))*(2*atoms%lmaxd+1))!(3,dimension%nspd)
      41             : 
      42          12 :    CALL timestart("checkDOPAll")
      43             : 
      44          12 :    IF ((input%film)) THEN
      45             :       !--->             vacuum boundaries
      46           0 :       npd = MIN(SIZE(xp,2),25)
      47           0 :       CALL points(xp,npd)
      48           0 :       DO ivac = 1,vacuum%nvac
      49           0 :          signum = 3.0 - 2.0*ivac
      50           0 :          xp(3,:npd) = signum*cell%z1/cell%amat(3,3)
      51           0 :          IF (PRESENT(potdenIm)) THEN
      52             :             CALL checkdop(xp,npd,0,0,ivac,1,ispin,atoms,&
      53           0 :                         sphhar,stars,sym,vacuum,cell ,potden,potdenIm)
      54             :          ELSE
      55             :             CALL checkdop(xp,npd,0,0,ivac,1,ispin,atoms,&
      56           0 :                         sphhar,stars,sym,vacuum,cell ,potden) 
      57             :          END IF
      58             :       END DO
      59             :    END IF
      60             : 
      61             :    !--->          m.t. boundaries
      62          36 :    DO n = 1, atoms%ntype
      63          24 :       nat = atoms%firstAtom(n)
      64          24 :       CALL sphpts(xp,SIZE(xp,2),atoms%rmt(n),atoms%pos(1,nat))
      65          36 :       IF (PRESENT(potdenIm)) THEN
      66             :          CALL checkdop(xp,SIZE(xp,2),n,nat,0,-1,ispin,&
      67           0 :                       atoms,sphhar,stars,sym,vacuum,cell ,potden,potdenIm)
      68             :       ELSE
      69             :          CALL checkdop(xp,SIZE(xp,2),n,nat,0,-1,ispin,&
      70          24 :                       atoms,sphhar,stars,sym,vacuum,cell ,potden)
      71             :       END IF 
      72             :    END DO
      73             : 
      74          12 :    CALL timestop("checkDOPAll")
      75             : 
      76          12 : END SUBROUTINE checkDOPAll
      77             : 
      78             : END MODULE m_checkdopall