Write out special k points to out.xml whenever there is a band structure calculation

init/bandstr1.F

@@ -215,13 +215,13 @@
 
       IMPLICIT NONE
 
-      TYPE(t_kpts),INTENT (IN)  :: kpts
-      LOGICAL,     INTENT (IN)  :: l_film
-      INTEGER,     INTENT (IN)  :: idsyst,idtype
-      REAL,        INTENT (IN)  :: bmat(3,3)
-      INTEGER,     INTENT (OUT) :: nosyp
-      REAL,             POINTER :: syp(:,:)  ! actually intent out
-      CHARACTER(len=1), POINTER :: ssy(:)
+      TYPE(t_kpts),INTENT (INOUT)  :: kpts
+      LOGICAL,     INTENT (IN)     :: l_film
+      INTEGER,     INTENT (IN)     :: idsyst,idtype
+      REAL,        INTENT (IN)     :: bmat(3,3)
+      INTEGER,     INTENT (OUT)    :: nosyp
+      REAL,             POINTER    :: syp(:,:)  ! actually intent out
+      CHARACTER(len=1), POINTER    :: ssy(:)
 
       LOGICAL         :: band_inp_file
       INTEGER         :: n
@@ -245,6 +245,23 @@
             READ(99,*,err = 110,END=110) ssy(n),syp(:,n)
          ENDDO
          CLOSE(99)
+
+         IF(nosyp.GE.2) THEN
+            kpts%numSpecialPoints = nosyp
+            IF (ALLOCATED(kpts%specialPoints)) THEN
+               DEALLOCATE (kpts%specialPoints)
+            END IF
+            IF (ALLOCATED(kpts%specialPointNames)) THEN
+               DEALLOCATE (kpts%specialPointNames)
+            END IF
+            ALLOCATE (kpts%specialPoints(3,kpts%numSpecialPoints))
+            ALLOCATE (kpts%specialPointNames(kpts%numSpecialPoints))
+            DO n = 1, kpts%numSpecialPoints
+               kpts%specialPointNames(n) = TRIM(ADJUSTL(ssy(n)))
+               kpts%specialPoints(:,n) = syp(:,n)
+            END DO
+         END IF
+
          RETURN
  110     WRITE(*,*) "Error reading band_inp file"
           CALL juDFT_error("Bandstr1",calledby="bandstr1")
@@ -438,6 +455,22 @@
          ENDIF
       END IF
 
+      IF(nosyp.GE.2) THEN
+         kpts%numSpecialPoints = nosyp
+         IF (ALLOCATED(kpts%specialPoints)) THEN
+            DEALLOCATE (kpts%specialPoints)
+         END IF
+         IF (ALLOCATED(kpts%specialPointNames)) THEN
+            DEALLOCATE (kpts%specialPointNames)
+         END IF
+         ALLOCATE (kpts%specialPoints(3,kpts%numSpecialPoints))
+         ALLOCATE (kpts%specialPointNames(kpts%numSpecialPoints))
+         DO n = 1, kpts%numSpecialPoints
+            kpts%specialPointNames(n) = TRIM(ADJUSTL(ssy(n)))
+            kpts%specialPoints(:,n) = syp(:,n)
+         END DO
+      END IF
+
       IF (nosyp == -1) THEN
          WRITE(*,*) 'l_film = ', l_film
          WRITE(*,*) 'idsyst = ', idsyst

io/w_inpXML.f90

@@ -249,9 +249,20 @@ SUBROUTINE w_inpXML(&
       END DO
       WRITE (fileNum,'(a)')('         </kPointList>')
    ELSE IF(kpts%specificationType.EQ.1) THEN
+      IF (kpts%numSpecialPoints.GE.2) THEN
+         207 FORMAT('         <kPointCount count="',i0,'" gamma="',l1,'">')
+         WRITE (fileNum,207) kpts%nkpt,kptGamma
+         209 FORMAT('            <specialPoint name="',a,'">', f10.6,' ',f10.6,' ',f10.6,'</specialPoint>')
+         DO i = 1, kpts%numSpecialPoints
+            WRITE(fileNum,209) TRIM(ADJUSTL(kpts%specialPointNames(i))),&
+                               kpts%specialPoints(1,i),kpts%specialPoints(2,i),kpts%specialPoints(3,i)
+         END DO
+         WRITE (fileNum,'(a)') '         </kPointCount>'
+      ELSE
 !            <kPointCount count="100" gamma="F"/>
-      208 FORMAT('         <kPointCount count="',i0,'" gamma="',l1,'"/>')
-      WRITE (fileNum,208) kpts%nkpt,kptGamma
+         208 FORMAT('         <kPointCount count="',i0,'" gamma="',l1,'"/>')
+         WRITE (fileNum,208) kpts%nkpt,kptGamma
+      END IF
    ELSE !(kpts%specificationType.EQ.2)
 !            <kPointMesh nx="10" ny="10" nz="10" gamma="F"/>
       210 FORMAT('         <kPointMesh nx="',i0,'" ny="',i0,'" nz="',i0,'" gamma="',l1,'"/>')

main/fleur_init.F90

@@ -166,7 +166,14 @@
                 ALLOCATE (results%force(3,atoms%ntype,DIMENSION%jspd))
                 ALLOCATE (results%force_old(3,atoms%ntype))
                 results%force(:,:,:) = 0.0
+             END IF
+
+             CALL postprocessInput(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
+                                   oneD,hybrid,jij,cell,banddos,sliceplot,xcpot,&
+                                   noco,dimension,enpara,sphhar,l_opti,noel,l_kpts,&
+                                   l_gga)
 
+             IF (mpi%irank.EQ.0) THEN
                 filename = ''
                 numSpecies = SIZE(speciesRepAtomType)
                 CALL w_inpXML(&
@@ -181,11 +188,6 @@
                 DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
              END IF
 
-             CALL postprocessInput(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
-                                   oneD,hybrid,jij,cell,banddos,sliceplot,xcpot,&
-                                   noco,dimension,enpara,sphhar,l_opti,noel,l_kpts,&
-                                   l_gga)
-
              DEALLOCATE(noel)
 
 #ifdef CPP_MPI