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More pw2gt tweaking: use free format for reading

This commit is contained in:
Paolo Giannozzi 2021-12-17 21:45:06 +01:00
parent ca58a367f7
commit 2f22deedac
1 changed files with 24 additions and 6 deletions
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30
PP/src/pw2gt.f90
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@ -26,6 +26,7 @@ PROGRAM pw2gt
! exceeding a few thousands plane waves
!
! Output file written in "outdir"/"prefix".save/output.dat
! NOTA BENE: complex numbers are written as "a b", not "(a,b)"
!
! Written by Paolo Giannozzi, with help from Marco Pala
!
@ -165,6 +166,8 @@ SUBROUTINE simple_output ( fileout )
WRITE(iun,'("# Local potential V(G) (one column per spin component)")')
DO is=1,nspin
WRITE(iun,'("# spin component n.",i4)') is
! NOTE: free format is not used to write complex number here and below
! complex numbers are written as real and imaginary parts instead
WRITE(iun,'(2e25.15)') (vaux(ig,is), ig=1,ngm)
END DO
DEALLOCATE (vaux)
@ -246,6 +249,9 @@ SUBROUTINE simple_diag ( fileout )
REAL(dp) :: at(3,3), bg(3,3), xk(3)
REAL(dp), ALLOCATABLE :: et(:), dvan(:,:,:)
COMPLEX(dp), ALLOCATABLE :: vaux(:,:), evc(:,:), vkb(:,:), dvan_so(:,:,:,:)
! In order to avoid trouble with the format of complex numbers,
! these are written as "a b", not "(a,b)"
REAL(dp), ALLOCATABLE :: raux(:,:)
!
CHARACTER(LEN=80) :: line
INTEGER :: iun, ig, is, ik, ikb, ibnd, na, nt, nt_, i, j, ii, jj, ij, &
@ -313,14 +319,18 @@ SUBROUTINE simple_diag ( fileout )
npol = 2
ENDIF
ALLOCATE (vaux(ngm,nspin))
ALLOCATE (raux(2,ngm))
READ(iun,'(a)') line
WRITE(stdout,'(a)') line
DO is=1,nspin
READ(iun,'(a)') line
IF (debug) WRITE(stdout,'(a)') line
READ(iun,'(2e25.15)') (vaux(ig,is), ig=1,ngm)
! should be READ(iun,*) (vaux(ig,is), ig=1,ngm)
READ(iun,*) (raux(1,ig),raux(2,ig), ig=1,ngm)
DO ig=1,ngm
vaux(ig,is) = CMPLX ( raux(1,ig), raux(2,ig) )
END DO
END DO
DEALLOCATE (raux)
READ(iun,'(a)') line
READ(iun,*) okvan
IF ( okvan ) skip_diag = .true.
@ -382,24 +392,32 @@ SUBROUTINE simple_diag ( fileout )
ALLOCATE ( igk(npw) )
READ(iun,'(i8)') (igk(ig), ig=1,npw)
ALLOCATE ( vkb(npw,nkb) )
ALLOCATE ( raux(2,npw) )
DO ikb=1,nkb
READ(iun,'(a)') line
IF (debug) WRITE(stdout,'(a)') line
READ(iun,'(2e25.15)') vkb(1:npw,ikb)
READ(iun,*) (raux(1,ig), raux(2,ig), ig=1,npw)
DO ig=1,npw
vkb(ig,ikb) = CMPLX ( raux(1,ig), raux(2,ig) )
END DO
END DO
DEALLOCATE (raux)
READ(iun,'(a)') line
READ(iun,*) nbnd
WRITE(stdout,*) trim(line), nbnd
ALLOCATE ( et(nbnd), evc(npol*npw,nbnd) )
ALLOCATE ( raux(2,npol*npw) )
DO ibnd=1,nbnd
READ(iun,'(a)') line
IF (debug) WRITE(stdout,'(a)') line
READ(iun,'(a)') line
READ(line(19:),*) et(ibnd)
READ(iun,'(2e25.15)') evc(1:npw,ibnd)
IF ( npol == 2 ) &
READ(iun,'(2e25.15)') evc(1+npw:2*npw,ibnd)
READ(iun,*) (raux(1,ig), raux(2,ig), ig=1,npol*npw)
DO ig=1,npol*npw
evc(ig,ibnd) = CMPLX ( raux(1,ig), raux(2,ig) )
END DO
END DO
DEALLOCATE (raux)
WRITE(stdout,'("Data read for k-point #",i4,", eigenvalues :")') ik
WRITE(stdout,'(6f12.6)') et(:)
ALLOCATE ( h(npol*npw,npol*npw), v(npol*npw,npol*npw), e(npol*npw) )