Line data    Source code

       1             : MODULE m_writeOutParameters
       2             : 
       3             : IMPLICIT NONE
       4             : 
       5             : CONTAINS
       6             : 
       7          80 : SUBROUTINE writeOutParameters(fmpi,input,sym,stars,atoms,vacuum,kpts,&
       8             :                                hybinp,cell,banddos,sliceplot,xcpot,&
       9             :                               noco,enpara,sphhar)
      10             : 
      11             :    USE m_types
      12             :    USE m_xmlOutput
      13             : 
      14             :    TYPE(t_mpi),       INTENT(IN) :: fmpi
      15             :    TYPE(t_input),     INTENT(IN) :: input
      16             :    TYPE(t_sym),       INTENT(IN) :: sym
      17             :    TYPE(t_stars),     INTENT(IN) :: stars
      18             :    TYPE(t_atoms),     INTENT(IN) :: atoms
      19             :    TYPE(t_vacuum),    INTENT(IN) :: vacuum
      20             :    TYPE(t_kpts),      INTENT(IN) :: kpts
      21             :     
      22             :    TYPE(t_hybinp),    INTENT(IN) :: hybinp
      23             :    TYPE(t_cell),      INTENT(IN) :: cell
      24             :    TYPE(t_banddos),   INTENT(IN) :: banddos
      25             :    TYPE(t_sliceplot), INTENT(IN) :: sliceplot
      26             :    CLASS(t_xcpot),    INTENT(IN) :: xcpot
      27             :    TYPE(t_noco),      INTENT(IN) :: noco
      28             : 
      29             :    TYPE(t_enpara),    INTENT(IN) :: enpara
      30             :    TYPE(t_sphhar),    INTENT(IN) :: sphhar
      31             : 
      32             :    INTEGER            :: i
      33             :    REAL               :: sumWeight
      34             :    CHARACTER(LEN=20)  :: attributes(7)
      35             : 
      36          80 :    CALL openXMLElementNoAttributes('numericalParameters')
      37             : 
      38          80 :    WRITE(attributes(1),'(i0)') atoms%nat
      39          80 :    WRITE(attributes(2),'(i0)') atoms%ntype
      40          80 :    WRITE(attributes(3),'(i0)') atoms%jmtd
      41          80 :    WRITE(attributes(4),'(i0)') atoms%n_u
      42          80 :    WRITE(attributes(5),'(i0)') atoms%n_hia
      43          80 :    WRITE(attributes(6),'(i0)') atoms%n_opc
      44             :    CALL writeXMLElementFormPoly('atomsInCell',(/'nat  ','ntype','jmtd ','n_u  ','n_hia', 'n_opc'/),&
      45         560 :                                 attributes(:6),reshape((/3,6,6,6,6,6,8,8,8,8,8/),(/5,2/)))
      46             : 
      47          80 :    WRITE(attributes(1),'(i0)') lapw_dim_nvd
      48          80 :    WRITE(attributes(2),'(i0)') atoms%lmaxd
      49          80 :    WRITE(attributes(3),'(i0)') atoms%nlotot
      50             :    CALL writeXMLElementFormPoly('basis',(/'nvd   ','lmaxd ','nlotot'/),&
      51         320 :                                 attributes(:3),reshape((/9,6,6,8,8,8/),(/3,2/)))
      52             : 
      53          80 :    WRITE(attributes(1),'(i0)') stars%ng3
      54          80 :    WRITE(attributes(2),'(i0)') stars%ng2
      55             :    CALL writeXMLElementFormPoly('density',(/'ng3','ng2'/),&
      56         240 :                                 attributes(:2),reshape((/7,6,8,8/),(/2,2/)))
      57             : 
      58          80 :    WRITE(attributes(1),'(i0)') input%neig
      59             :    CALL writeXMLElementFormPoly('bands',(/'numbands'/),&
      60         160 :                                 attributes(:1),reshape((/9,8/),(/1,2/)))
      61             : 
      62          80 :    WRITE(attributes(1),'(f0.8)') cell%vol
      63          80 :    WRITE(attributes(2),'(f0.8)') cell%volint
      64          80 :    IF(input%film) THEN
      65          11 :       WRITE(attributes(3),'(f0.8)') cell%omtil
      66          11 :       WRITE(attributes(4),'(f0.8)') cell%area
      67          11 :       WRITE(attributes(5),'(f0.8)') cell%z1
      68             :       CALL openXMLElementFormPoly('volumes',(/'unitCell    ', 'interstitial', 'omegaTilda  ', 'surfaceArea ', 'z1          '/),&
      69          66 :                                   attributes(:5),reshape((/8,12,10,11,2,10,10,10,10,10/),(/5,2/)))
      70             :    ELSE
      71             :       CALL openXMLElementFormPoly('volumes',(/'unitCell    ', 'interstitial'/),&
      72         207 :                                   attributes(:2),reshape((/8,12,10,10/),(/2,2/)))
      73             :    END IF
      74         217 :    DO i = 1, atoms%ntype
      75         137 :       WRITE(attributes(1),'(i0)') i
      76         137 :       WRITE(attributes(2),'(f0.8)') atoms%rmt(i)
      77         137 :       WRITE(attributes(3),'(f0.8)') atoms%volmts(i)
      78             :       CALL writeXMLElementFormPoly('mtVolume',(/'atomType','mtRadius','mtVolume'/),&
      79         628 :                                    attributes(:3),reshape((/8,8,8,5,10,10/),(/3,2/)))
      80             :    END DO
      81          80 :    CALL closeXMLElement('volumes')
      82             : 
      83         718 :    sumWeight = SUM(kpts%wtkpt(:kpts%nkpt))
      84          80 :    WRITE(attributes(1),'(f0.8)') sumWeight
      85          80 :    WRITE(attributes(2),'(i0)') kpts%nkpt
      86             :    CALL openXMLElementFormPoly('kPointList',(/ 'weightScale', 'count      '/),&
      87         240 :                                attributes(:2),reshape((/11,5,10,10/),(/2,2/)))
      88         718 :    DO i = 1, kpts%nkpt
      89         638 :       WRITE(attributes(1),'(f12.6)') kpts%wtkpt(i)
      90         638 :       WRITE(attributes(2),'(f12.6)') kpts%bk(1,i)
      91         638 :       WRITE(attributes(3),'(f12.6)') kpts%bk(2,i)
      92         638 :       WRITE(attributes(4),'(f12.6)') kpts%bk(3,i)
      93        1356 :       CALL writeXMLElementForm('kPoint', (/'weight'/), attributes(:1),reshape((/6,12/),(/1,2/)),attributes(2:4))
      94             :    END DO
      95          80 :    CALL closeXMLElement('kPointList')
      96             : 
      97          80 :    CALL closeXMLElement('numericalParameters')
      98             : 
      99          80 : END SUBROUTINE writeOutParameters
     100             : 
     101             : END MODULE m_writeOutParameters