mirror of https://gitlab.com/QEF/q-e.git
85 lines
2.5 KiB
Fortran
85 lines
2.5 KiB
Fortran
!
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! Copyright (C) 2003-2021 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!-----------------------------------------------------------------------
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SUBROUTINE read_hr()
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!---------------------------------------------------------------------
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!
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! ... This routine calculates KC matrix H(R) - if not calculated
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! ... already - and it prints it into a formatted file
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!
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USE control_kcw, ONLY : Hamlt_R, num_wann, irvect, nkstot_eff
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USE klist, ONLY : nkstot
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USE lsda_mod, ONLY : nspin
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USE interpolation, ONLY : real_ham
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USE io_files, ONLY : prefix
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USE io_global, ONLY : ionode
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USE constants, ONLY : rytoev
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USE mp_global, ONLY : intra_image_comm
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USE mp, ONLY : mp_bcast
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USE io_global, ONLY : ionode, ionode_id
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!
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=33) :: header
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INTEGER :: ir
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INTEGER :: iband, jband, num_r, idum, ipol
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INTEGER :: ierr
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LOGICAL :: exst
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!
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!
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IF (nspin == 4) THEN
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nkstot_eff = nkstot
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ELSE
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nkstot_eff = nkstot/nspin
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ENDIF
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!
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!
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!
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IF ( ionode ) THEN
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!
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INQUIRE( file=TRIM(prefix)//'.kcw_hr.dat', exist=exst )
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!WRITE(*,*) "HERE", exst
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IF ( .NOT. exst ) call errore('read_hr', 'File H(R) not FOUND', 1 )
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OPEN( 100, file=TRIM(prefix)//'.kcw_hr.dat', status='unknown', IOSTAT=ierr )
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IF (ierr /= 0 ) call errore('read_hr', 'Error while opening H(R) file ', abs (ierr) )
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!
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READ( 100, *) header
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READ( 100, '(10x,i5,16x,i5)' ) num_r, num_wann
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!WRITE(*,*) num_r, nkstot
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IF (num_r /= nkstot_eff) &
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CALL errore('read_hr', 'Number of R/k point DOES not MATCH',num_r)
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ENDIF
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!
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CALL mp_bcast( num_r, ionode_id, intra_image_comm )
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CALL mp_bcast( num_wann, ionode_id, intra_image_comm )
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ALLOCATE( Hamlt_R(num_r,num_wann,num_wann), irvect(3,num_r))
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!
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IF (ionode ) THEN
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!
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DO ir = 1, num_r
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DO iband = 1, num_wann
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DO jband = 1, num_wann
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!
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READ( 100, '(5i5,2f12.6)' ) (irvect(ipol,ir), ipol=1,3), idum, idum, Hamlt_R(ir,jband,iband)
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Hamlt_R(ir,jband,iband) = Hamlt_R(ir,jband,iband)/rytoev
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!
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ENDDO
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ENDDO
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ENDDO
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!
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CLOSE( 100 )
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!
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ENDIF
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!
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CALL mp_bcast( Hamlt_R, ionode_id, intra_image_comm )
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!
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!
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END SUBROUTINE read_hr
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