Line data    Source code

       1             : !--------------------------------------------------------------------------------
       2             : ! Copyright (c) 2016 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_writexcstuff
       8             :   !
       9             :   ! write out a file "fleur2tddft.dat" with data for Manni's TDDFT
      10             :   !
      11             : CONTAINS
      12           0 :   SUBROUTINE write_xcstuff(&
      13             :        &                         sphhar,atoms,sym,&
      14             :        &                         stars,vacuum,input)
      15             : 
      16             :     USE m_types
      17             :     IMPLICIT NONE
      18             :     
      19             :     TYPE(t_input),INTENT(IN)       :: input
      20             :     TYPE(t_vacuum),INTENT(IN)      :: vacuum
      21             :     TYPE(t_sym),INTENT(IN)         :: sym
      22             :     TYPE(t_stars),INTENT(IN)       :: stars
      23             :     TYPE(t_sphhar),INTENT(IN)      :: sphhar
      24             :     TYPE(t_atoms),INTENT(IN)       :: atoms
      25             : 
      26             : 
      27             :     INTEGER  ::  i,i1,i2,i3
      28             :     !
      29             :     ! write out file
      30             :     !
      31             :     OPEN (741,file='fleur2tddft.dat',&
      32           0 :          &         form='unformatted',status='unknown')
      33           0 :     WRITE (741)  sphhar%memd,atoms%lmaxd,sphhar%nlhd,atoms%ntype,sym%nsymt
      34           0 :     WRITE (741) input%jspins,stars%ng3,stars%ng2,vacuum%nmzxyd,vacuum%nmzd,atoms%jmtd,&
      35           0 :          &          input%jspins,stars%ng3,stars%ng2,vacuum%nvac,atoms%ntype,sphhar%ntypsd,atoms%nat,&
      36           0 :          &          sym%invs,sym%invs2,input%film
      37           0 :     WRITE (741)   sphhar%clnu, sphhar%nmem,sphhar%nlh,sphhar%mlh,sphhar%llh,atoms%jri,sym%ntypsy,atoms%neq
      38           0 :     WRITE (741)  stars%mx1,stars%mx2,stars%mx3,stars%ng3,(2*stars%mx1+1)* (2*stars%mx2+1)* (2*stars%mx3+1)-1
      39             :     !WRITE (741)  stars%igfft,stars%pgfft,stars%nstr
      40           0 :     WRITE (741)  stars%kv3,stars%ig
      41           0 :     CLOSE (741)
      42             :     !
      43             :     ! debugging only
      44             :     !
      45             :     IF (.false.) THEN
      46             : 
      47             :        WRITE (335,*) 'these are the prime elements of the stars'
      48             :        WRITE (335,*) 'number of stars:  ', stars%ng3
      49             :        DO i = 1, stars%ng3
      50             :           WRITE (335,'(i5,10x,3i5)') i, stars%kv3(1:3,i)
      51             :        ENDDO
      52             :        WRITE (335,*)
      53             :        WRITE (335,*)'mapping from larger mesh to prime elements of stars'
      54             :        WRITE (335,*) 'mesh size k1,k2,k3 =', stars%mx1,stars%mx2,stars%mx3
      55             :        DO i1 = -stars%mx1,stars%mx1
      56             :           DO i2 = -stars%mx2,stars%mx2
      57             :              DO i3 = -stars%mx3,stars%mx3
      58             :                 WRITE (335,'(4i5)') i1,i2,i3,stars%ig(i1,i2,i3)
      59             :              ENDDO
      60             :           ENDDO
      61             :        ENDDO
      62             :        WRITE (335,*)
      63             :        WRITE (335,*) 'number of stars'
      64             :        DO i = 1,stars%ng3
      65             :           WRITE (335,'(2i5)') i, stars%nstr(i)
      66             :        ENDDO
      67             :        WRITE (335,*)
      68             :        !These do no longer exist TODO!?
      69             :        !WRITE (335,*) 'igfft', (2*stars%mx1+1)* (2*stars%mx2+1)* (2*stars%mx3+1)
      70             :        !WRITE (335,'(3i15)') stars%igfft(:,1)
      71             :        !WRITE (335,*) 'second part'
      72             :        !WRITE (335,'(3i15)') stars%igfft(:,2)
      73             :        !WRITE (335,*) 'pgfft',  (2*stars%mx1+1)* (2*stars%mx2+1)* (2*stars%mx3+1)
      74             :        !WRITE (335,'(3f12.6)') stars%pgfft(:)
      75             :        WRITE (335,*)
      76             :        WRITE (335,*) 'stars%kimax: ', (2*stars%mx1+1)* (2*stars%mx2+1)* (2*stars%mx3+1)-1
      77             : 
      78             :     ENDIF
      79             : 
      80           0 :   END SUBROUTINE write_xcstuff
      81             : END MODULE m_writexcstuff