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