Read in some Wannier input from inp.xml (not yet connected to Wannier code)

force/geo.f90

@@ -85,6 +85,7 @@ CONTAINS
     TYPE(t_kpts)                  :: kpts_temp
     TYPE(t_hybrid)                :: hybrid_temp
     TYPE(t_oneD)                  :: oneD_temp
+    TYPE(t_wann)                  :: wann_temp
     LOGICAL                       :: l_kpts_temp, l_gga_temp
     INTEGER                       :: numSpecies
     INTEGER                       :: div(3)
@@ -233,7 +234,7 @@ CONTAINS
           ALLOCATE(xmlCoreOccs(1,1,1))
           CALL r_inpXML(atoms_temp,obsolete_temp,vacuum_temp,input_temp,stars_temp,sliceplot_temp,&
                         banddos_temp,dimension_temp,cell_temp,sym_temp,xcpot_temp,noco_temp,Jij_temp,&
-                        oneD_temp,hybrid_temp,kpts_temp,enpara_temp,noel_temp,&
+                        oneD_temp,hybrid_temp,kpts_temp,enpara_temp,wann_temp,noel_temp,&
                         namex_temp,relcor_temp,a1_temp,a2_temp,a3_temp,scale_temp,dtild_temp,xmlElectronStates,&
                         xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType,l_kpts_temp,l_gga_temp)
           numSpecies = SIZE(speciesRepAtomType)

global/types.F90

@@ -864,6 +864,7 @@
         CHARACTER(len=20) :: param_file
         REAL,ALLOCATABLE :: param_vec(:,:)
         REAL,ALLOCATABLE :: param_alpha(:,:)
+        CHARACTER(LEN=20), ALLOCATABLE :: jobList(:)
 !---> gwf
 
       end type t_wann

io/r_inpXML.F90

@@ -16,7 +16,7 @@ MODULE m_rinpXML
 CONTAINS
 SUBROUTINE r_inpXML(&
                      atoms,obsolete,vacuum,input,stars,sliceplot,banddos,dimension,&
-                     cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,enpara,&
+                     cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,enpara,wann,&
                      noel,namex,relcor,a1,a2,a3,scale,dtild,xmlElectronStates,&
                      xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType,&
                      l_kpts,l_gga)
@@ -58,6 +58,7 @@ SUBROUTINE r_inpXML(&
   TYPE(t_noco),INTENT(INOUT)     :: noco
   TYPE(t_dimension),INTENT(OUT)  :: dimension
   TYPE(t_enpara)   ,INTENT(OUT)  :: enpara
+  TYPE(t_wann)   ,INTENT(INOUT)  :: wann
   LOGICAL, INTENT(OUT)           :: l_kpts, l_gga
   INTEGER,          ALLOCATABLE, INTENT(INOUT) :: xmlElectronStates(:,:)
   INTEGER,          ALLOCATABLE, INTENT(INOUT) :: atomTypeSpecies(:)
@@ -113,7 +114,7 @@ SUBROUTINE r_inpXML(&
   REAL             :: speciesXMLCoreOccs(2,29)
   LOGICAL          :: speciesXMLPrintCoreStates(29)
 
-  INTEGER            :: iType, iLO, iSpecies, lNumCount, nNumCount, iLLO, jsp, j, l, absSum
+  INTEGER            :: iType, iLO, iSpecies, lNumCount, nNumCount, iLLO, jsp, j, l, absSum, numTokens
   INTEGER            :: numberNodes, nodeSum, numSpecies, n2spg, n1, n2, ikpt, iqpt
   INTEGER            :: atomicNumber, coreStates, gridPoints, lmax, lnonsphr, lmaxAPW
   INTEGER            :: latticeDef, symmetryDef, nop48, firstAtomOfType, errorStatus
@@ -1690,6 +1691,7 @@ SUBROUTINE r_inpXML(&
      banddos%band = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@band'))
      banddos%vacdos = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@vacdos'))
      sliceplot%slice = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@slice'))
+     input%l_wann = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@wannier'))
 
      ! Read in optional switches for checks
 
@@ -1794,6 +1796,61 @@ SUBROUTINE r_inpXML(&
         WRITE(*,*) 'band="T" --> Overriding "dos" and "ndir"!'
      ENDIF
 
+     ! Read in optional Wannier functions parameters
+
+     xPathA = '/fleurInput/output/wannier'
+     numberNodes = xmlGetNumberOfNodes(xPathA)
+
+     IF ((input%l_wann).AND.(numberNodes.EQ.0)) THEN
+        CALL juDFT_error("wannier is true but Wannier parameters are not set!", calledby = "r_inpXML")
+     END IF
+
+     IF (numberNodes.EQ.1) THEN
+        wann%l_ms = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@ms'))
+        wann%l_sgwf = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@sgwf'))
+        wann%l_socgwf = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@socgwf'))
+        wann%l_bs_comf = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@bsComf'))
+        wann%l_atomlist = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@atomList'))
+     END IF
+
+     xPathA = '/fleurInput/output/wannier/bandSelection'
+     numberNodes = xmlGetNumberOfNodes(xPathA)
+
+     IF (numberNodes.EQ.1) THEN
+        wann%l_byindex=.TRUE.
+        wann%band_min(1) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@minSpinUp'))
+        wann%band_max(1) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@maxSpinUp'))
+        xPathA = '/fleurInput/output/wannier/bandSelection/@minSpinDown'
+        numberNodes = xmlGetNumberOfNodes(xPathA)
+        IF (numberNodes.EQ.1) THEN
+           wann%band_min(2) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))))
+        ELSE
+           wann%band_min(2) = wann%band_min(1)
+        END IF
+        xPathA = '/fleurInput/output/wannier/bandSelection/@maxSpinDown'
+        numberNodes = xmlGetNumberOfNodes(xPathA)
+        IF (numberNodes.EQ.1) THEN
+           wann%band_max(2) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))))
+        ELSE
+           wann%band_max(2) = wann%band_max(1)
+        END IF
+     END IF
+
+     xPathA = '/fleurInput/output/wannier/jobList'
+     numberNodes = xmlGetNumberOfNodes(xPathA)
+
+     IF (numberNodes.EQ.1) THEN
+        xPathA = 'normalize-space(/fleurInput/output/wannier/jobList/text())[1]'
+
+        ! Note: At the moment only 255 characters for the text in this node. Maybe this is not enough.
+        valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))
+        numTokens = countStringTokens(valueString)
+        ALLOCATE(wann%jobList(numTokens))
+        DO i = 1, numTokens
+           wann%jobList(i) = popFirstStringToken(valueString)
+        END DO
+     END IF
+
   END IF
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
@@ -1941,4 +1998,31 @@ FUNCTION popFirstStringToken(line) RESULT(firstToken)
 
 END FUNCTION popFirstStringToken
 
+FUNCTION countStringTokens(line) RESULT(tokenCount)
+
+   IMPLICIT NONE
+
+   CHARACTER(*), INTENT(IN) :: line
+   INTEGER                  :: tokenCount
+
+   CHARACTER(LEN=LEN(line)) :: tempLine
+   INTEGER separatorIndex
+
+   tokenCount = 0
+
+   tempLine = TRIM(ADJUSTL(line))
+
+   DO WHILE (tempLine.NE.'')
+      separatorIndex = 0
+      separatorIndex = INDEX(tempLine,' ')
+      IF (separatorIndex.EQ.0) THEN
+         tempLine = ''
+      ELSE
+         tempLine = TRIM(ADJUSTL(tempLine(separatorIndex+1:)))
+      END IF
+      tokenCount = tokenCount + 1
+   END DO
+
+END FUNCTION countStringTokens
+
 END MODULE m_rinpXML

main/fleur_init.F90

@@ -158,7 +158,7 @@
                 scale = 1.0
                 CALL r_inpXML(&
                      atoms,obsolete,vacuum,input,stars,sliceplot,banddos,DIMENSION,&
-                     cell,sym,xcpot,noco,Jij,oneD,hybrid,kpts,enpara,&
+                     cell,sym,xcpot,noco,Jij,oneD,hybrid,kpts,enpara,wann,&
                      noel,namex,relcor,a1,a2,a3,scale,dtild,xmlElectronStates,&
                      xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType,&
                      l_kpts,l_gga)