Beautified explicit k point list in inp.xml

global/types.F90

@@ -249,6 +249,7 @@
        INTEGER :: nkpts
        INTEGER :: nkpt
        INTEGER :: nkptd
+       REAL    :: posScale
        LOGICAL :: l_gamma
        INTEGER :: nmop(3) !<number of k-points in 3 directions
        !(3,nkpts) k-vectors internal units

init/julia.f90

@@ -348,10 +348,11 @@
             DEALLOCATE(kpts%weight)
          END IF
          ALLOCATE(kpts%bk(3,kpts%nkpt),kpts%weight(kpts%nkpt))
+         kpts%posScale = REAL(idiv)
          DO j = 1, kpts%nkpt
-            kpts%bk(1,j) = vkxyz(1,j) / real(idiv)
-            kpts%bk(2,j) = vkxyz(2,j) / real(idiv)
-            kpts%bk(3,j) = vkxyz(3,j) / real(idiv)
+            kpts%bk(1,j) = vkxyz(1,j)
+            kpts%bk(2,j) = vkxyz(2,j)
+            kpts%bk(3,j) = vkxyz(3,j)
             kpts%weight(j) = wghtkp(j)
          END DO
       ELSE

inpgen/set_inp.f90

@@ -389,16 +389,10 @@
             END IF
             kpts%nkpts = kpts%nkpt
             ALLOCATE(kpts%wtkpt(kpts%nkpt))
-            sumWeight = 0.0
-            WRITE(*,*) 'nkpt: ', kpts%nkpt
-            DO i = 1, kpts%nkpt
-               sumWeight = sumWeight + kpts%weight(i)
-            END DO
-
             DO i = 1, kpts%nkpt
-               kpts%weight(i) = kpts%weight(i) / sumWeight
                kpts%wtkpt(i) = kpts%weight(i)
             END DO
+
             kpts%nkptd = kpts%nkpt
 
             !set latnam to any
@@ -419,6 +413,18 @@
      &                 atomTypeSpecies,speciesRepAtomType,&
      &                 enpara%el0(:,:,1),enpara%ello0(:,:,1),enpara%evac0(:,1))
 
+         IF(juDFT_was_argument("-explicit")) THEN
+            sumWeight = 0.0
+            WRITE(*,*) 'nkpt: ', kpts%nkpt
+            DO i = 1, kpts%nkpt
+               sumWeight = sumWeight + kpts%weight(i)
+            END DO
+            DO i = 1, kpts%nkpt
+               kpts%weight(i) = kpts%weight(i) / sumWeight
+               kpts%wtkpt(i) = kpts%weight(i)
+            END DO
+         END IF
+
          kpts%nkpt = nkptOld
          cell%latnam = latnamTemp
       END IF !xml output

io/w_inpXML.f90

@@ -218,10 +218,14 @@ SUBROUTINE w_inpXML(&
    WRITE (5,200) input%zelec,TRIM(ADJUSTL(bzIntMode)),input%tkb
 
    IF(juDFT_was_argument("-explicit")) THEN
-      205 FORMAT('         <kPointList posScale="',f0.8,'" count="',i0,'">')
-      WRITE (5,205) 1.0, kpts%nkpt
+      sumWeight = 0.0
       DO i = 1, kpts%nkpt
-         206 FORMAT('            <kPoint weight="',f0.15,'">',f0.15,' ',f0.15,' ',f0.15,'</kPoint>')
+         sumWeight = sumWeight + kpts%weight(i)
+      END DO
+      205 FORMAT('         <kPointList posScale="',f0.8,'" weightScale="',f0.8,'" count="',i0,'">')
+      WRITE (5,205) kpts%posScale, sumWeight, kpts%nkpt
+      DO i = 1, kpts%nkpt
+         206 FORMAT('            <kPoint weight="',f12.6,'">',f12.6,' ',f12.6,' ',f12.6,'</kPoint>')
          WRITE (5,206) kpts%weight(i), kpts%bk(1,i), kpts%bk(2,i), kpts%bk(3,i)
       END DO
       WRITE (5,'(a)')('         </kPointList>')

io/xml/dropInputSchema.c

@@ -3,20 +3,20 @@
 
 /*
  * This method together with the variables defined in inputSchema.h
- * writes out the file FleurInputFormat.xsd.
+ * writes out the file FleurInputSchema.xsd.
  *                                            GM'16
  */
 int dropInputSchema()
 {
-   char schemaString[FleurInputFormat_xsd_len + 1];
+   char schemaString[FleurInputSchema_xsd_len + 1];
    int i = 0;
    int errorCode = 0;
    FILE *file;
-   for (i = 0 ; i < FleurInputFormat_xsd_len ; ++i)
+   for (i = 0 ; i < FleurInputSchema_xsd_len ; ++i)
    {
-      schemaString[i] = FleurInputFormat_xsd[i];
+      schemaString[i] = FleurInputSchema_xsd[i];
    }
-   schemaString[FleurInputFormat_xsd_len] = '\0';
+   schemaString[FleurInputSchema_xsd_len] = '\0';
    file = fopen("FleurInputSchema.xsd", "w");
    errorCode = fprintf(file,"%s", schemaString);
    fclose(file);
@@ -31,7 +31,7 @@ int dropInputSchema()
  * You have to write it by hand. ;)
  * ...But if you prefer an automatic generation just follow this recipe:
  *
- * 1. Generate the file FleurInputFormat.xsd with the dropInputSchema 
+ * 1. Generate the file FleurInputSchema.xsd with the dropInputSchema 
  *    method in this file.
  * 2. Change the XML Schema file as desired.
  * 3. run: xxd -i FleurInputSchema.xsd inputSchema.h