Commit 734d4ee2 authored by Gregor Michalicek's avatar Gregor Michalicek

Introduce oUnit to files in kpoints directory

parent bf3c63df
......@@ -15,6 +15,8 @@
> amat,
< idsyst,idtype)
USE m_constants
IMPLICIT NONE
REAL, INTENT (IN) :: amat(3,3)
......@@ -42,7 +44,7 @@
al = DOT_PRODUCT( b, c) / ( sb * sc )
be = DOT_PRODUCT( a, c) / ( sa * sc )
ga = DOT_PRODUCT( b, a) / ( sb * sa )
write (6,*) sa,sb,sc,al,be,ga
write (oUnit,*) sa,sb,sc,al,be,ga
l_ab = .false. ; l_bc = .false. ; l_ac = .false.
al_be = .false. ; be_ga = .false. ; al_ga = .false.
......@@ -144,7 +146,7 @@
IF ((idsyst == 99).OR.(idtype == 99) ) CALL juDFT_error("bravais!"
+ ,calledby ="bravais")
10 WRITE(6,*) c_ty(idtype),' ',c_sy(idsyst)
10 WRITE(oUnit,*) c_ty(idtype),' ',c_sy(idsyst)
END SUBROUTINE bravais
END MODULE m_bravais
......@@ -10,7 +10,8 @@
= cpoint,
< xvec,ncorn,nedge,nface,fnorm,fdist)
USE m_constants, ONLY : pimach
USE m_constants
IMPLICIT NONE
INTEGER, PARAMETER :: ibfile = 42
......@@ -550,7 +551,7 @@ c
! WRITE(*,'(3f20.13)') cpoint(:,ip)
! END DO
WRITE (6,7100) ncorn,nedge,nface
WRITE (oUnit,7100) ncorn,nedge,nface
WRITE (ibfile,7100) ncorn,nedge,nface
7100 FORMAT (///,' the irreducible wedge of the first brillouin'
$,' zone has : ',/,
......@@ -559,7 +560,7 @@ c
$ i10,' faces ')
IF ( (ncorn + nface - nedge)/=2 ) CALL juDFT_error("bzone6"
+ ,calledby ="brzone")
WRITE (6,7200) ((cpoint(i,ip),i=1,3),ip=1,ncorn)
WRITE (oUnit,7200) ((cpoint(i,ip),i=1,3),ip=1,ncorn)
WRITE (ibfile,7200) ((cpoint(i,ip),i=1,3),ip=1,ncorn)
7200 FORMAT(//,' corner points in cartesian units ',
$ 99(/,3f10.5))
......
......@@ -20,6 +20,7 @@ CONTAINS
USE m_types_cell
USE m_types_sym
USE m_types_kpts
USE m_constants
IMPLICIT NONE
......@@ -134,7 +135,7 @@ CONTAINS
rarr = matmul(rrot(:, :, k), bk(:, i))*grid
iarr2 = nint(rarr)
IF(any(abs(iarr2 - rarr) > 1e-10)) THEN
WRITE(6, '(A,I3,A)') 'kptgen: Symmetry operation', k, &
WRITE(oUnit, '(A,I3,A)') 'kptgen: Symmetry operation', k, &
' incompatible with k-point set.'
ldum = .TRUE.
END IF
......@@ -278,7 +279,7 @@ CONTAINS
WRITE(*, *) modulo1
help = nint(modulo1)
WRITE(*, *) help
WRITE(6, '(A,F5.3,2('','',F5.3),A)') 'modulo1: argument (', &
WRITE(oUnit, '(A,F5.3,2('','',F5.3),A)') 'modulo1: argument (', &
kpoint, ') is not an element of the k-point set.'
CALL juDFT_error( &
'modulo1: argument not an element of k-point set.', &
......
This diff is collapsed.
......@@ -62,7 +62,7 @@ c vkxyz : vector of kpoint generated; in cartesian representation
c wghtkp : weight associated with k-points for BZ integration
c
c-----------------------------------------------------------------------
USE m_constants, ONLY : pimach
USE m_constants
USE m_tetcon
USE m_kvecon
USE m_fulstar
......@@ -115,12 +115,12 @@ c
tpi = 2.0 * pimach()
c
WRITE (6,'('' k-points generated with tetrahedron '',
WRITE (oUnit,'('' k-points generated with tetrahedron '',
> ''method'')')
WRITE (6,'(''# k-points generated with tetrahedron '',
WRITE (oUnit,'(''# k-points generated with tetrahedron '',
> ''method'')')
WRITE (6,'(3x,'' in irred wedge of 1. Brillouin zone'')')
WRITE (6,'(3x,'' ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~'')')
WRITE (oUnit,'(3x,'' in irred wedge of 1. Brillouin zone'')')
WRITE (oUnit,'(3x,'' ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~'')')
CALL kvecon(
> 6,6,mkpt,mface,
......@@ -139,17 +139,17 @@ c
= nsym,
< ntet,voltet,ntetra)
c
WRITE (6,'('' the number of tetrahedra '')')
WRITE (6,*) ntet
WRITE (6,'('' volumes of the tetrahedra '')')
WRITE (6,'(e19.12,1x,i5,5x,''voltet(i),i'')')
WRITE (oUnit,'('' the number of tetrahedra '')')
WRITE (oUnit,*) ntet
WRITE (oUnit,'('' volumes of the tetrahedra '')')
WRITE (oUnit,'(e19.12,1x,i5,5x,''voltet(i),i'')')
> (voltet(i),i,i=1,ntet)
WRITE (6,'('' corners of the tetrahedra '')')
WRITE (6, 999) ((ntetra(j,i),j=1,4),i=1,ntet)
WRITE (6,'('' the # of different k-points '')')
WRITE (6,*) nkpt
WRITE (6,'('' k-points used to construct tetrahedra'')')
WRITE (6,'(3(4x,f10.6))') ((vktet(i,j),i=1,3),j=1,nkpt)
WRITE (oUnit,'('' corners of the tetrahedra '')')
WRITE (oUnit, 999) ((ntetra(j,i),j=1,4),i=1,ntet)
WRITE (oUnit,'('' the # of different k-points '')')
WRITE (oUnit,*) nkpt
WRITE (oUnit,'('' k-points used to construct tetrahedra'')')
WRITE (oUnit,'(3(4x,f10.6))') ((vktet(i,j),i=1,3),j=1,nkpt)
999 FORMAT (4(3x,4i4))
c
c ---> calculate weights from volume of tetrahedra
......@@ -172,7 +172,7 @@ c
ENDDO
ENDIF
ELSE
WRITE (6, '(2(e19.12,1x),5x,''summvol.ne.volirbz'')')
WRITE (oUnit, '(2(e19.12,1x),5x,''summvol.ne.volirbz'')')
> sumvol,volirbz
CALL juDFT_error("sumvol =/= volirbz",calledby="kpttet")
ENDIF
......@@ -183,7 +183,7 @@ c
c
DO i = 1, nkpt
vkxyz(:,i) = vktet(:,i)
WRITE (6,'(3(f10.7,1x),f12.10,1x,i4,3x,
WRITE (oUnit,'(3(f10.7,1x),f12.10,1x,i4,3x,
+ ''vkxyz, wghtkp'')') (vkxyz(ii,i),ii=1,3),wghtkp(i),i
ENDDO
nkstar = nkpt
......@@ -201,10 +201,10 @@ c
ENDDO
nkpt = ntet
WRITE (6,'('' the new number of k-points is '',i4)') nkpt
WRITE (6,'('' the new k-points are the '',
WRITE (oUnit,'('' the new number of k-points is '',i4)') nkpt
WRITE (oUnit,'('' the new k-points are the '',
+ ''mid-tetrahedron-points '')')
WRITE (6,'(''# the new k-points are the '',
WRITE (oUnit,'(''# the new k-points are the '',
+ ''mid-tetrahedron-points '')')
sumwght = 0.00
DO i=1,ntet
......@@ -215,16 +215,16 @@ c
! ---> check sumwght; if abs(sumwght-1).lt.eps print kpoints and weights
!
IF ( abs(sumwght - one).LT.eps) THEN
WRITE (6,'(1x,f12.10,1x,'' sumwght .eq. one'')')
WRITE (oUnit,'(1x,f12.10,1x,'' sumwght .eq. one'')')
+ sumwght
DO i=1,nkpt
WRITE (6,'(3(f10.7,1x),f12.10,1x,i4,3x,
WRITE (oUnit,'(3(f10.7,1x),f12.10,1x,i4,3x,
+ ''vkxyz, wghtkp'')') (vkxyz(ii,i),ii=1,3),wghtkp(i), i
ENDDO
nkstar = ntet
ELSE
WRITE (6,'(1x,f12.10,1x,'' sumwght .ne. one'')')
WRITE (oUnit,'(1x,f12.10,1x,'' sumwght .ne. one'')')
+ sumwght
CALL juDFT_error("sumwght",calledby="kpttet")
ENDIF
......
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