Always write out k-point list to out.xml

io/writeOutParameters.f90

@@ -12,25 +12,27 @@ SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
    USE m_xmlOutput
 
    TYPE(t_mpi),       INTENT(IN) :: mpi
-   TYPE(t_input),     INTENT(IN) :: input
-   TYPE(t_sym),       INTENT(IN) :: sym
-   TYPE(t_stars),     INTENT(IN) :: stars 
-   TYPE(t_atoms),     INTENT(IN) :: atoms
-   TYPE(t_vacuum),    INTENT(IN) :: vacuum
-   TYPE(t_obsolete),  INTENT(IN) :: obsolete
-   TYPE(t_kpts),      INTENT(IN) :: kpts
-   TYPE(t_oneD),      INTENT(IN) :: oneD
-   TYPE(t_hybrid),    INTENT(IN) :: hybrid
-   TYPE(t_cell),      INTENT(IN) :: cell
-   TYPE(t_banddos),   INTENT(IN) :: banddos
-   TYPE(t_sliceplot), INTENT(IN) :: sliceplot
-   CLASS(t_xcpot),    INTENT(IN) :: xcpot
+   TYPE(t_input),     INTENT(IN) :: input
+   TYPE(t_sym),       INTENT(IN) :: sym
+   TYPE(t_stars),     INTENT(IN) :: stars 
+   TYPE(t_atoms),     INTENT(IN) :: atoms
+   TYPE(t_vacuum),    INTENT(IN) :: vacuum
+   TYPE(t_obsolete),  INTENT(IN) :: obsolete
+   TYPE(t_kpts),      INTENT(IN) :: kpts
+   TYPE(t_oneD),      INTENT(IN) :: oneD
+   TYPE(t_hybrid),    INTENT(IN) :: hybrid
+   TYPE(t_cell),      INTENT(IN) :: cell
+   TYPE(t_banddos),   INTENT(IN) :: banddos
+   TYPE(t_sliceplot), INTENT(IN) :: sliceplot
+   CLASS(t_xcpot),    INTENT(IN) :: xcpot
    TYPE(t_noco),      INTENT(IN) :: noco
    TYPE(t_dimension), INTENT(IN) :: dimension
    TYPE(t_enpara),    INTENT(IN) :: enpara
    TYPE(t_sphhar),    INTENT(IN) :: sphhar
 
-   CHARACTER(LEN=20) :: attributes(7)
+   INTEGER            :: i
+   REAL               :: sumWeight
+   CHARACTER(LEN=20)  :: attributes(7)
 
    CALL openXMLElementNoAttributes('numericalParameters')
 
@@ -56,6 +58,21 @@ SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
    CALL writeXMLElementFormPoly('bands',(/'numbands'/),&
                                 attributes(:1),reshape((/9,8/),(/1,2/)))
 
+   sumWeight = SUM(kpts%wtkpt(:kpts%nkpt))
+   WRITE(attributes(1),'(f0.8)') kpts%posScale
+   WRITE(attributes(2),'(f0.8)') sumWeight
+   WRITE(attributes(3),'(i0)') kpts%nkpt
+   CALL openXMLElementFormPoly('kPointList',(/'posScale   ', 'weightScale', 'count      '/),&
+                               attributes(:3),reshape((/8,11,5,10,10,5/),(/3,2/)))
+   DO i = 1, kpts%nkpt
+      WRITE(attributes(1),'(f12.6)') kpts%wtkpt(i)
+      WRITE(attributes(2),'(f12.6)') kpts%bk(1,i)
+      WRITE(attributes(3),'(f12.6)') kpts%bk(2,i)
+      WRITE(attributes(4),'(f12.6)') kpts%bk(3,i)
+      CALL writeXMLElementForm('kPoint', (/'weight'/), attributes(:1),reshape((/6,12/),(/1,2/)),attributes(2:4))
+   END DO
+   CALL closeXMLElement('kPointList')
+
    CALL closeXMLElement('numericalParameters')
 
 END SUBROUTINE writeOutParameters