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pw2wannier90: Modularize writing of uXu and sXu.

This commit is contained in:
Jae-Mo Lihm 2021-04-02 19:32:54 +09:00
parent e1e7edea8b
commit 4b7043be85
1 changed files with 50 additions and 37 deletions
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87
PP/src/pw2wannier90.f90
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@ -2959,28 +2959,13 @@ SUBROUTINE compute_orb
endif
!
end do ! m = 1, nbnd
!
if (ionode) then ! write the files out to disk
if(write_uhu) then
if(uHu_formatted) then ! slow bulky way for transferable files
do n=1,num_bands
do m=1,num_bands
write(iun_uHu,'(2ES20.10)') uHu(m,n)
enddo
enddo
else ! the fast way
write(iun_uHu) ((uHu(n,m),n=1,num_bands),m=1,num_bands)
endif
CALL utility_write_array(iun_uHu, uHu_formatted, num_bands, uHu)
endif
if(write_uiu) then
if(uIu_formatted) then ! slow bulky way for transferable files
do n=1,num_bands
do m=1,num_bands
write(iun_uIu,'(2ES20.10)') uIu(m,n)
enddo
enddo
else ! the fast way
write(iun_uIu) ((uIu(n,m),n=1,num_bands),m=1,num_bands)
endif
if(write_uIu) then
CALL utility_write_array(iun_uIu, uIu_formatted, num_bands, uIu)
endif
endif ! end of io
end do ! i_b1
@ -3295,26 +3280,10 @@ SUBROUTINE compute_shc
IF (ionode) THEN ! write the files out to disk
DO ispol = 1, 3
IF (write_sHu) THEN
IF (sHu_formatted) THEN ! slow bulky way for transferable files
DO n = 1, num_bands
DO m = 1, num_bands
WRITE(iun_sHu, '(2ES20.10)') sHu(m,n,ispol)
ENDDO
ENDDO
ELSE ! the fast way
WRITE(iun_sHu) ((sHu(n,m,ispol), n=1,num_bands), m=1,num_bands)
ENDIF
CALL utility_write_array(iun_sHu, sHu_formatted, num_bands, sHu(:, :, ispol))
ENDIF
IF (write_sHu) THEN
IF (sIu_formatted) THEN ! slow bulky way for transferable files
DO n = 1, num_bands
DO m = 1, num_bands
WRITE(iun_sIu, '(2ES20.10)') sIu(m,n,ispol)
ENDDO
ENDDO
ELSE ! the fast way
WRITE(iun_sIu) ((sIu(n,m,ispol), n=1,num_bands), m=1,num_bands)
ENDIF
CALL utility_write_array(iun_sIu, sIu_formatted, num_bands, sIu(:, :, ispol))
ENDIF
ENDDO
ENDIF ! end of io
@ -3342,6 +3311,50 @@ SUBROUTINE compute_shc
RETURN
!
END SUBROUTINE
!--------------------------------------------------------------------------
SUBROUTINE utility_write_array(iun, formatted, ndim, arr)
!------------------------------------------------------------------------
!!
!! Write a (ndim, ndim) array arr to file unit iun.
!!
!-----------------------------------------------------------------------
!
USE kinds, ONLY : DP
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: iun
!! Unit of the file to write. Must be already opened.
LOGICAL, INTENT(IN) :: formatted
!! If true, write formatted. If false, write unformatted.
INTEGER, INTENT(IN) :: ndim
!! Size of the array.
COMPLEX(DP), INTENT(IN) :: arr(ndim, ndim)
!! Array to write to file.
!
INTEGER :: m
!! Array index
INTEGER :: n
!! Array index
!
IF (formatted) THEN
! Write formatted file. Slow bulky way for transferable files
DO n = 1, ndim
DO m = 1, ndim
WRITE(iun, '(2ES20.10)') arr(m, n)
ENDDO
ENDDO
ELSE
! Write unformatted file. The fast way
WRITE(iun) ((arr(n,m), n=1, ndim), m=1, ndim)
ENDIF
!
!
!--------------------------------------------------------------------------
END SUBROUTINE utility_write_array
!--------------------------------------------------------------------------
!-----------------------------------------------------------------------
SUBROUTINE compute_amn
!-----------------------------------------------------------------------