Fixed newly introduced bug in inp to inp.xml conversion

io/r_inpXML.F90

@@ -98,7 +98,7 @@ SUBROUTINE r_inpXML(&
   INTEGER               :: idum
   CHARACTER (len=1)     ::  check
 
-  CHARACTER(len=20) :: tempNumberString, speciesName
+  CHARACTER(len=20) :: tempNumberString
   CHARACTER(len=150) :: format
   CHARACTER(len=20) :: mixingScheme
   CHARACTER(len=10) :: loType
@@ -142,7 +142,6 @@ SUBROUTINE r_inpXML(&
 
   INTEGER, ALLOCATABLE :: lNumbers(:), nNumbers(:), speciesLLO(:)
   INTEGER, ALLOCATABLE :: loOrderList(:)
-  CHARACTER(LEN=50), ALLOCATABLE :: speciesNames(:)
   INTEGER, ALLOCATABLE :: speciesNLO(:)
   INTEGER, ALLOCATABLE :: multtab(:,:), invOps(:), optype(:)
   INTEGER, ALLOCATABLE :: lmx1(:), nq1(:), nlhtp1(:)
@@ -1220,7 +1219,7 @@ SUBROUTINE r_inpXML(&
 !!! Start of species section
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
-  ALLOCATE (speciesNames(numSpecies), speciesNLO(numSpecies))
+  ALLOCATE (speciesNLO(numSpecies))
   ALLOCATE(atoms%speciesName(numSpecies))
 
   atoms%numStatesProvided = 0
@@ -1233,8 +1232,7 @@ SUBROUTINE r_inpXML(&
   DO iSpecies = 1, numSpecies
      ! Attributes of species
      WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']'
-     speciesNames(iSpecies) = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@name')))
-     atoms%speciesName(iSpecies) = TRIM(ADJUSTL(speciesNames(iSpecies)))
+     atoms%speciesName(iSpecies) = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@name')))
      atomicNumber = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@atomicNumber'))
      coreStates = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@coreStates'))
      magMom = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@magMom'))
@@ -1288,7 +1286,7 @@ SUBROUTINE r_inpXML(&
      DO iType = 1, atoms%ntype
         WRITE(xPathA,*) '/fleurInput/atomGroups/atomGroup[',iType,']/@species'
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
-        IF(TRIM(ADJUSTL(speciesNames(iSpecies))).EQ.TRIM(ADJUSTL(valueString))) THEN
+        IF(TRIM(ADJUSTL(atoms%speciesName(iSpecies))).EQ.TRIM(ADJUSTL(valueString))) THEN
            atoms%nz(iType) = atomicNumber
            IF (atoms%nz(iType).EQ.0) THEN
               WRITE(*,*) 'Note: Replacing atomic number 0 by 1.0e-10 on atom type ', iType
@@ -1508,7 +1506,7 @@ SUBROUTINE r_inpXML(&
      DO iType = 1, atoms%ntype
         WRITE(xPathA,*) '/fleurInput/atomGroups/atomGroup[',iType,']/@species'
         valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
-        IF(TRIM(ADJUSTL(speciesNames(iSpecies))).EQ.TRIM(ADJUSTL(valueString))) THEN
+        IF(TRIM(ADJUSTL(atoms%speciesName(iSpecies))).EQ.TRIM(ADJUSTL(valueString))) THEN
            atoms%numStatesProvided(iType) = providedStates
            IF (coreConfigPresent) THEN
               IF (providedCoreStates.NE.atoms%ncst(iType)) THEN
@@ -1815,7 +1813,7 @@ SUBROUTINE r_inpXML(&
 
   !WRITE(*,*) 'Reading of inp.xml file finished'
 
-  DEALLOCATE(speciesNames, speciesNLO)
+  DEALLOCATE(speciesNLO)
 
 END SUBROUTINE r_inpXML
 

io/w_inpXML.f90

@@ -105,7 +105,7 @@ SUBROUTINE w_inpXML(&
    INTEGER               :: idum
    CHARACTER (len=1)     ::  check
 
-   CHARACTER(len=20) :: tempNumberString, speciesName
+   CHARACTER(len=20) :: speciesName
    CHARACTER(len=150) :: format
    CHARACTER(len=20) :: mixingScheme
    CHARACTER(len=10) :: loType
@@ -421,9 +421,6 @@ SUBROUTINE w_inpXML(&
       END IF
 !      <species name="Si-1" element="Si" atomicNumber="14" coreStates="4" magMom="0.0" flipSpin="F">
       300 FORMAT('      <species name="',a,'" element="',a,'" atomicNumber="',i0,'" coreStates="',i0,'" magMom="',f0.8,'" flipSpin="',l1,'">')
-      tempNumberString = ''
-      WRITE(tempNumberString,'(i0)') iSpecies
-!      speciesName = TRIM(ADJUSTL(noel(iAtomType))) // '-' // TRIM(ADJUSTL(tempNumberString))
       speciesName = TRIM(ADJUSTL(atoms%speciesName(iSpecies)))
       WRITE (fileNum,300) TRIM(ADJUSTL(speciesName)),TRIM(ADJUSTL(noel(iAtomType))),atoms%nz(iAtomType),atoms%ncst(iAtomType),atoms%bmu(iAtomType),atoms%nflip(iAtomType)
 
@@ -537,9 +534,6 @@ SUBROUTINE w_inpXML(&
       iSpecies = atomTypeSpecies(iAtomType)
 !      <atomGroup species="Si-1">
       330 FORMAT('      <atomGroup species="',a,'">')
-      tempNumberString = ''
-      WRITE(tempNumberString,'(i0)') iSpecies
-!      speciesName = TRIM(ADJUSTL(noel(iAtomType))) // '-' // TRIM(ADJUSTL(tempNumberString))
       speciesName = TRIM(ADJUSTL(atoms%speciesName(iSpecies)))
       WRITE (fileNum,330) TRIM(ADJUSTL(speciesName))
 

main/fleur_init.F90

@@ -73,7 +73,7 @@
           INTEGER    :: i,n,l,m1,m2,isym,iisym,numSpecies
           COMPLEX    :: cdum
           CHARACTER(len=4)              :: namex
-          CHARACTER(len=12)             :: relcor
+          CHARACTER(len=12)             :: relcor, tempNumberString
           CHARACTER(LEN=20)             :: filename
           REAL                          :: a1(3),a2(3),a3(3)
           REAL                          :: scale, dtild
@@ -361,6 +361,13 @@
                       speciesRepAtomType(i) = i
                    END DO
                    numSpecies = SIZE(speciesRepAtomType)
+                   ALLOCATE(atoms%speciesName(numSpecies))
+                   atoms%speciesName = ''
+                   DO i = 1, numSpecies
+                      tempNumberString = ''
+                      WRITE(tempNumberString,'(i0)') i
+                      atoms%speciesName(i) = TRIM(ADJUSTL(noel(speciesRepAtomType(i)))) // '-' // TRIM(ADJUSTL(tempNumberString))
+                   END DO
                    a1(:) = a1(:) / scale
                    a2(:) = a2(:) / scale
                    a3(:) = a3(:) / scale
@@ -373,6 +380,7 @@
                                  xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
                                  atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,&
                                  .TRUE.,numSpecies,enpara)
+                   DEALLOCATE(atoms%speciesName)
                    DEALLOCATE(noel,atomTypeSpecies,speciesRepAtomType)
                    DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
                    CALL juDFT_end("Fleur inp to XML input conversion completed.")