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_make_dos
       8             :   USE m_juDFT
       9             :   !
      10             :   !-- now write cdninf for all kpts if on T3E
      11             :   !-- now read data from tmp_dos and write to vacdos&dosinp .. dw
      12             :   !
      13             : CONTAINS
      14          15 :   SUBROUTINE make_dos(kpts,atoms,vacuum,input,banddos,&
      15           5 :                       sliceplot,noco,sym,cell,results,eigdos,juPhon )
      16             :     USE m_types
      17             :     USE m_constants
      18             :     USE m_cdn_io
      19             :     USE m_unfold_band_kpts
      20             :     USE m_cdninf
      21             :     USE m_types_eigdos
      22             : #ifdef CPP_HDF
      23             :     use m_hdf_tools
      24             : #endif
      25             :     use m_banddos_io
      26             :     IMPLICIT NONE
      27             : 
      28             : 
      29             :      
      30             :     TYPE(t_banddos),INTENT(IN)   :: banddos
      31             :     TYPE(t_sliceplot),INTENT(IN) :: sliceplot
      32             :     TYPE(t_input),INTENT(IN)     :: input
      33             :     TYPE(t_vacuum),INTENT(IN)    :: vacuum
      34             :     TYPE(t_noco),INTENT(IN)      :: noco
      35             :     TYPE(t_sym),INTENT(IN)       :: sym
      36             :     TYPE(t_cell),INTENT(IN)      :: cell
      37             :     TYPE(t_kpts),INTENT(IN)      :: kpts
      38             :     TYPE(t_atoms),INTENT(IN)     :: atoms
      39             :     TYPE(t_results),INTENT(IN)   :: results
      40             :     CLASS(t_eigdos_list),INTENT(IN)   :: eigdos(:)
      41             : 
      42             :     TYPE(t_juPhon),OPTIONAL,INTENT(IN) :: juPhon
      43             : 
      44             :     !    locals
      45             :     INTEGER :: ne,ikpt,kspin,j,i,n
      46             :     LOGICAL :: l_error
      47             :     real    :: eFermiPrev, eFermi
      48             :     logical :: l_dfpt
      49             : #ifdef CPP_HDF
      50             :     INTEGER(HID_t):: banddosFile_id
      51             : #else
      52             :     INTEGER :: banddosFile_id
      53             : #endif
      54           5 :     l_dfpt = PRESENT(juPhon)
      55           5 :     CALL readPrevEFermi(eFermiPrev,l_error)
      56             : 
      57           5 :     IF (.NOT.l_dfpt) eFermi = results%ef
      58             : 
      59           5 :     IF(banddos%band) THEN
      60           2 :        IF(results%bandgap.GE.8.0*input%tkb*hartree_to_ev_const) THEN
      61           0 :           WRITE(*,*) 'Fermi energy correction for insulators:'
      62           0 :           IF(.NOT.l_error) THEN
      63           0 :              eFermi = MAX(eFermi,eFermiPrev)
      64           0 :              WRITE(*,*) 'Fermi energy in bands.* files has been set to the maximal'
      65           0 :              WRITE(*,*) 'value determined in the band structure calculation and'
      66           0 :              WRITE(*,*) 'the calculation of the underlying density, respectively.'
      67             :           ELSE
      68           0 :              WRITE(*,*) 'No automatic correction of the Fermi energy has been performed.'
      69             :           END IF
      70             :        ELSE
      71           2 :           WRITE(*,*) 'Fermi energy correction for metals:'
      72           2 :           IF(.NOT.l_error) THEN
      73           2 :              eFermi = eFermiPrev
      74           2 :              WRITE(*,*) 'Fermi energy is automatically corrected in bands.* files.'
      75           2 :              WRITE(*,*) 'It is consistent with last calculated density!'
      76           2 :              WRITE(*,*) 'No manual correction (e.g. in band.gnu file) required.'
      77             :           ELSE
      78           0 :              WRITE(*,*) 'Fermi energy in bands.* files may not be consistent with last density.'
      79           0 :              WRITE(*,*) 'Please correct it manually (e.g. in band.gnu file).'
      80             :           END IF
      81             :        END IF
      82             :     END IF
      83             : 
      84             : #ifdef CPP_HDF
      85           5 :       CALL openBandDOSFile(banddosFile_id,input,atoms,cell,kpts,sym,banddos,eFermi)
      86             : #endif
      87          12 :     DO n=1,size(eigdos)
      88          12 :       call eigdos(n)%p%sym_weights()
      89             :     ENDDO  
      90           5 :     IF (banddos%band) THEN
      91             : !      CALL writeBandDOSData(banddosFile_id,input,atoms,cell,kpts,results,banddos,dos,vacuum)
      92           4 :        DO n=1,size(eigdos)
      93           4 :           call eigdos(n)%p%write_band(kpts,input%comment,cell,banddosFile_id,eFermi,banddos)
      94             :        enddo
      95           2 :        IF (banddos%unfoldband) THEN
      96             : #ifdef CPP_HDF
      97        1947 :           CALL writeBandData(banddosFile_id,kpts,'Local','unfolding',REAL(results%unfolding_weights))
      98             : #endif
      99           1 :           CALL write_band_sc(banddos,cell,kpts,results,eFermi)
     100             :        END IF
     101           2 :        WRITE(*,*) ""
     102           2 :        WRITE(*,*) "Note: Band structure data (together with different weights) is also stored in the banddos.hdf file."
     103           2 :        WRITE(*,*) "      A convenient way of extracting and plotting the data from that file is by making use of the"
     104           2 :        WRITE(*,*) "      masci-tools (https://pypi.org/project/masci-tools/)."
     105             :     ENDIF
     106             : 
     107           5 :     IF (input%cdinf) then
     108           0 :       call cdninf(input,sym,noco,atoms,vacuum,cell,kpts,eigdos)
     109             :     endif
     110             : 
     111           5 :     IF (banddos%dos) THEN
     112           8 :        DO n=1,size(eigdos)
     113           5 :           print *,"Makedos:",n
     114           5 :           call eigdos(n)%p%make_dos(kpts,input,banddos,eFermi)
     115           5 :           print *,"Smooth:",n
     116           5 :           call eigdos(n)%p%smooth(banddos)
     117           5 :           print *,"WriteDos:",n
     118           8 :           call eigdos(n)%p%write_dos(banddosFile_id)
     119             :        END DO
     120           3 :        IF (banddos%l_storeEVData) THEN
     121           8 :           DO n=1,size(eigdos)
     122           8 :              call eigdos(n)%p%write_EVData(banddosFile_id)
     123             :           END DO
     124             :        END IF
     125           3 :        WRITE(*,*) ""
     126           3 :        WRITE(*,*) "Note: DOS data (together with different weights) is also stored in the banddos.hdf file."
     127           3 :        WRITE(*,*) "      A convenient way of extracting and plotting the data from that file is by making use of the"
     128           3 :        WRITE(*,*) "      masci-tools (https://pypi.org/project/masci-tools/)."
     129             :     END IF
     130             : #ifdef CPP_HDF
     131           5 :       CALL closeBandDOSFile(banddosFile_id)
     132             : #endif
     133             : 
     134           5 :     RETURN
     135             :   END SUBROUTINE make_dos
     136             : END MODULE m_make_dos