First preparations for the introduction of the CPP_600 replacement

global/types.F90

@@ -232,7 +232,7 @@
        INTEGER,ALLOCATABLE ::nlhtyp(:)
        !atom mapped to by inversion (nat
        INTEGER,ALLOCATABLE ::invsat(:)
-       !Claculate forces for this atom?
+       !Calculate forces for this atom?
        LOGICAL,ALLOCATABLE :: l_geo(:)
        !MT-Radius (ntype)
        REAL,ALLOCATABLE::rmt(:)
@@ -252,6 +252,12 @@
        REAL,ALLOCATABLE::taual(:,:)
        !labels
        CHARACTER(LEN=20), ALLOCATABLE :: label(:)
+       !name and other data of explicitely provided xc functional
+       CHARACTER(len=4), ALLOCATABLE :: namex(:)
+       INTEGER,          ALLOCATABLE :: icorr(:)
+       INTEGER,          ALLOCATABLE :: igrd(:)
+       INTEGER,          ALLOCATABLE :: krla(:)
+       LOGICAL,          ALLOCATABLE :: relcor(:)
        !lda_u information(ntype)
        CHARACTER(len=20), ALLOCATABLE :: speciesName(:)
        TYPE(t_utype),ALLOCATABLE::lda_u(:)

init/initParallelProcesses.F90

@@ -203,6 +203,15 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
                    oneD%pgft1y(0:1),oneD%pgft1yy(0:1))
       END IF
 
+      ! Explicit atom-dependent xc functional
+      ALLOCATE(atoms%namex(atoms%ntype))
+      ALLOCATE(atoms%relcor(atoms%ntype))
+      ALLOCATE(atoms%icorr(atoms%ntype))
+      ALLOCATE(atoms%igrd(atoms%ntype))
+      ALLOCATE(atoms%krla(atoms%ntype))
+      atoms%namex = ''
+      atoms%icorr = -99
+
       oneD%odd%nq2 = oneD%odd%n2d
       atoms%vr0(:)         = 0.0
       jij%M(:)             = 0.0

io/r_inpXML.F90

@@ -141,6 +141,10 @@ SUBROUTINE r_inpXML(&
   CHARACTER(LEN=11)  :: latticeType
   CHARACTER(LEN=50)  :: versionString
 
+  CHARACTER(LEN=4)   :: namexSpecies
+  LOGICAL            :: relcorSpecies
+  INTEGER            :: icorrSpecies, igrdSpecies, krlaSpecies
+
   INTEGER, ALLOCATABLE :: lNumbers(:), nNumbers(:), speciesLLO(:)
   INTEGER, ALLOCATABLE :: loOrderList(:)
   INTEGER, ALLOCATABLE :: speciesNLO(:)
@@ -224,6 +228,14 @@ SUBROUTINE r_inpXML(&
   ALLOCATE(atoms%pos(3,atoms%nat))
   ALLOCATE(atoms%rmt(atoms%ntype))
   ALLOCATE(atoms%numStatesProvided(atoms%ntype))
+  ALLOCATE(atoms%namex(atoms%ntype))
+  ALLOCATE(atoms%icorr(atoms%ntype))
+  ALLOCATE(atoms%igrd(atoms%ntype))
+  ALLOCATE(atoms%krla(atoms%ntype))
+  ALLOCATE(atoms%relcor(atoms%ntype))
+
+  atoms%namex = ''
+  atoms%icorr = -99
 
   ALLOCATE(atoms%ncv(atoms%ntype)) ! For what is this?
   ALLOCATE(atoms%ngopr(atoms%nat)) ! For what is this?
@@ -1124,64 +1136,13 @@ SUBROUTINE r_inpXML(&
      relcor = 'relativistic'
   END IF
 
-  xcpot%icorr = -99
-  !  l91: lsd(igrd=0) with dsprs=1.d-19 in pw91.
-  IF (namex.EQ.'exx ') xcpot%icorr = icorr_exx
-  IF (namex.EQ.'hf  ') xcpot%icorr = icorr_hf
-  IF (namex.EQ.'l91 ') xcpot%icorr = -1
-  IF (namex.EQ.'x-a ') xcpot%icorr =  0
-  IF (namex.EQ.'wign') xcpot%icorr =  1
-  IF (namex.EQ.'mjw')  xcpot%icorr =  2
-  IF (namex.EQ.'hl')   xcpot%icorr =  3
-  IF (namex.EQ.'bh')   xcpot%icorr =  3
-  IF (namex.EQ.'vwn')  xcpot%icorr =  4
-  IF (namex.EQ.'pz')   xcpot%icorr =  5
-  IF (namex.EQ.'pw91') xcpot%icorr =  6
-  !  pbe: easy_pbe [Phys.Rev.Lett. 77, 3865 (1996)]
-  !  rpbe: rev_pbe [Phys.Rev.Lett. 80, 890 (1998)]
-  !  Rpbe: Rev_pbe [Phys.Rev.B 59, 7413 (1999)]
-  IF (namex.eq.'pbe')  xcpot%icorr =  7
-  IF (namex.eq.'rpbe') xcpot%icorr =  8
-  IF (namex.eq.'Rpbe') xcpot%icorr =  9
-  IF (namex.eq.'wc')   xcpot%icorr = 10
-  !  wc: Wu & Cohen, [Phys.Rev.B 73, 235116 (2006)]
-  IF (namex.eq.'PBEs') xcpot%icorr = 11
-  !  PBEs: PBE for solids ( arXiv:0711.0156v2 )
-  IF (namex.eq.'pbe0') xcpot%icorr = icorr_pbe0
-  !  hse: Heyd, Scuseria, Ernzerhof, JChemPhys 118, 8207 (2003)
-  IF (namex.eq.'hse ') xcpot%icorr = icorr_hse
-  IF (namex.eq.'vhse') xcpot%icorr = icorr_vhse
-  ! local part of HSE
-  IF (namex.eq.'lhse') xcpot%icorr = icorr_hseloc
-
-  IF (xcpot%icorr == -99) THEN
-     WRITE(6,*) 'Name of XC-potential not recognized. Use one of:'
-     WRITE(6,*) 'x-a,wign,mjw,hl,bh,vwn,pz,l91,pw91,pbe,rpbe,Rpbe,'//&
-          &                'wc,PBEs,pbe0,hf,hse,lhse'
-     CALL juDFT_error("Wrong name of XC-potential!", calledby="r_inpXML")
-  END IF
-  xcpot%igrd = 0
+  CALL getXCParameters(namex,l_relcor,xcpot%icorr,xcpot%igrd,input%krla)
+
   obsolete%lwb=.FALSE.
   IF (xcpot%icorr.GE.6) THEN
-     xcpot%igrd = 1
-     ! Am I sure about the following 2 lines? They were included in a similar section in rw_inp
      obsolete%ndvgrd=6
      obsolete%chng=-0.1e-11
   END IF
-  input%krla = 0
-  IF (l_relcor) THEN 
-     input%krla = 1    
-     IF (xcpot%igrd.EQ.1) THEN
-        WRITE(6,'(18a,a4)') 'Use XC-potential: ',namex
-        WRITE(6,*) 'only without relativistic corrections !'
-        CALL juDFT_error("relativistic corrections + GGA not implemented",&
-             &                         calledby ="r_inpXML")
-     END IF
-  END IF
-
-  IF (xcpot%icorr.eq.0) WRITE(6,*) 'WARNING: using X-alpha for XC!'
-  IF (xcpot%icorr.eq.1) WRITE(6,*) 'INFO   : using Wigner  for XC!'
-  IF ((xcpot%icorr.eq.2).and.(namex.NE.'mjw')) WRITE(6,*) 'CAUTION: using MJW(BH) for XC!'
 
   IF ((xcpot%icorr.EQ.-1).OR.(xcpot%icorr.GE.6)) THEN
      obsolete%ndvgrd = max(obsolete%ndvgrd,3)
@@ -1364,6 +1325,21 @@ SUBROUTINE r_inpXML(&
      speciesEParams(2) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/energyParameters/@d'))
      speciesEParams(3) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/energyParameters/@f'))
 
+     ! Explicitely provided xc functional
+
+     WRITE(xPathA,*) '/fleurInput/atomSpecies/species[',iSpecies,']/xcFunctional'
+     numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA)))
+     namexSpecies = ''
+     relcorSpecies = .FALSE.
+     icorrSpecies = -99
+     igrdSpecies = 0
+     krlaSpecies = 0
+     IF (numberNodes.EQ.1) THEN
+        namexSpecies = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@name')))
+        relcorSpecies = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@relativisticCorrections'))
+        CALL getXCParameters(namexSpecies,relcorSpecies,icorrSpecies,igrdSpecies,krlaSpecies)
+     END IF
+
      ! Explicitely provided core configurations
 
      coreConfigPresent = .FALSE.
@@ -1545,6 +1521,12 @@ SUBROUTINE r_inpXML(&
                  enpara%el0(l,iType,jsp) = enpara%el0(3,iType,jsp)
               END DO
            END DO
+           ! Explicit xc functional
+           atoms%namex(iType) = namexSpecies
+           atoms%relcor(iType) = relcorSpecies
+           atoms%icorr(iType) = icorrSpecies
+           atoms%igrd(iType) = igrdSpecies
+           atoms%krla(iType) = krlaSpecies
         END IF
      END DO
      DEALLOCATE(loOrderList)
@@ -1915,6 +1897,76 @@ SUBROUTINE r_inpXML(&
 
 END SUBROUTINE r_inpXML
 
+SUBROUTINE getXCParameters(namex,relcor,icorr,igrd,krla)
+
+   USE m_juDFT
+   USE m_icorrkeys
+
+   IMPLICIT NONE
+
+   CHARACTER(LEN=4),     INTENT(IN)  :: namex
+   LOGICAL,              INTENT(IN)  :: relcor
+   INTEGER,              INTENT(OUT) :: icorr
+   INTEGER,              INTENT(OUT) :: igrd
+   INTEGER,              INTENT(OUT) :: krla
+
+   icorr = -99
+   !  l91: lsd(igrd=0) with dsprs=1.d-19 in pw91.
+   IF (namex.EQ.'exx ') icorr = icorr_exx
+   IF (namex.EQ.'hf  ') icorr = icorr_hf
+   IF (namex.EQ.'l91 ') icorr = -1
+   IF (namex.EQ.'x-a ') icorr =  0
+   IF (namex.EQ.'wign') icorr =  1
+   IF (namex.EQ.'mjw')  icorr =  2
+   IF (namex.EQ.'hl')   icorr =  3
+   IF (namex.EQ.'bh')   icorr =  3
+   IF (namex.EQ.'vwn')  icorr =  4
+   IF (namex.EQ.'pz')   icorr =  5
+   IF (namex.EQ.'pw91') icorr =  6
+   !  pbe: easy_pbe [Phys.Rev.Lett. 77, 3865 (1996)]
+   !  rpbe: rev_pbe [Phys.Rev.Lett. 80, 890 (1998)]
+   !  Rpbe: Rev_pbe [Phys.Rev.B 59, 7413 (1999)]
+   IF (namex.eq.'pbe')  icorr =  7
+   IF (namex.eq.'rpbe') icorr =  8
+   IF (namex.eq.'Rpbe') icorr =  9
+   IF (namex.eq.'wc')   icorr = 10
+   !  wc: Wu & Cohen, [Phys.Rev.B 73, 235116 (2006)]
+   IF (namex.eq.'PBEs') icorr = 11
+   !  PBEs: PBE for solids ( arXiv:0711.0156v2 )
+   IF (namex.eq.'pbe0') icorr = icorr_pbe0
+   !  hse: Heyd, Scuseria, Ernzerhof, JChemPhys 118, 8207 (2003)
+   IF (namex.eq.'hse ') icorr = icorr_hse
+   IF (namex.eq.'vhse') icorr = icorr_vhse
+   ! local part of HSE
+   IF (namex.eq.'lhse') icorr = icorr_hseloc
+
+   IF (icorr == -99) THEN
+      WRITE(6,*) 'Name of XC-potential not recognized. Use one of:'
+      WRITE(6,*) 'x-a,wign,mjw,hl,bh,vwn,pz,l91,pw91,pbe,rpbe,Rpbe,wc,PBEs,pbe0,hf,hse,lhse'
+      CALL juDFT_error("Wrong name of XC-potential!", calledby="r_inpXML")
+   END IF
+
+   igrd = 0
+   IF (icorr.GE.6) THEN
+      igrd = 1
+   END IF
+
+   krla = 0
+   IF (relcor) THEN 
+      krla = 1    
+      IF (igrd.EQ.1) THEN
+         WRITE(6,'(18a,a4)') 'Use XC-potential: ',namex
+         WRITE(6,*) 'only without relativistic corrections !'
+         CALL juDFT_error("relativistic corrections + GGA not implemented", calledby ="r_inpXML")
+      END IF
+   END IF
+
+   IF (icorr.eq.0) WRITE(6,*) 'WARNING: using X-alpha for XC!'
+   IF (icorr.eq.1) WRITE(6,*) 'INFO   : using Wigner  for XC!'
+   IF ((icorr.eq.2).and.(namex.NE.'mjw')) WRITE(6,*) 'CAUTION: using MJW(BH) for XC!'
+
+END SUBROUTINE getXCParameters
+
 SUBROUTINE getIntegerSequenceFromString(string, sequence, count)
 
    IMPLICIT NONE

io/xml/inputSchema.h

@@ -1118,6 +1118,14 @@ unsigned char FleurInputSchema_xsd[] = {
   0x65, 0x6e, 0x74, 0x20, 0x6d, 0x61, 0x78, 0x4f, 0x63, 0x63, 0x75, 0x72,
   0x73, 0x3d, 0x22, 0x31, 0x22, 0x20, 0x6d, 0x69, 0x6e, 0x4f, 0x63, 0x63,
   0x75, 0x72, 0x73, 0x3d, 0x22, 0x30, 0x22, 0x20, 0x6e, 0x61, 0x6d, 0x65,
+  0x3d, 0x22, 0x78, 0x63, 0x46, 0x75, 0x6e, 0x63, 0x74, 0x69, 0x6f, 0x6e,
+  0x61, 0x6c, 0x22, 0x20, 0x74, 0x79, 0x70, 0x65, 0x3d, 0x22, 0x58, 0x43,
+  0x46, 0x75, 0x6e, 0x63, 0x74, 0x69, 0x6f, 0x6e, 0x61, 0x6c, 0x54, 0x79,
+  0x70, 0x65, 0x22, 0x2f, 0x3e, 0x0a, 0x20, 0x20, 0x20, 0x20, 0x20, 0x20,
+  0x20, 0x20, 0x20, 0x3c, 0x78, 0x73, 0x64, 0x3a, 0x65, 0x6c, 0x65, 0x6d,
+  0x65, 0x6e, 0x74, 0x20, 0x6d, 0x61, 0x78, 0x4f, 0x63, 0x63, 0x75, 0x72,
+  0x73, 0x3d, 0x22, 0x31, 0x22, 0x20, 0x6d, 0x69, 0x6e, 0x4f, 0x63, 0x63,
+  0x75, 0x72, 0x73, 0x3d, 0x22, 0x30, 0x22, 0x20, 0x6e, 0x61, 0x6d, 0x65,
   0x3d, 0x22, 0x66, 0x6f, 0x72, 0x63, 0x65, 0x22, 0x20, 0x74, 0x79, 0x70,
   0x65, 0x3d, 0x22, 0x46, 0x6f, 0x72, 0x63, 0x65, 0x54, 0x79, 0x70, 0x65,
   0x22, 0x2f, 0x3e, 0x0a, 0x20, 0x20, 0x20, 0x20, 0x20, 0x20, 0x20, 0x20,
@@ -2946,4 +2954,4 @@ unsigned char FleurInputSchema_xsd[] = {
   0x0a, 0x3c, 0x2f, 0x78, 0x73, 0x64, 0x3a, 0x73, 0x63, 0x68, 0x65, 0x6d,
   0x61, 0x3e, 0x0a
 };
-unsigned int FleurInputSchema_xsd_len = 35343;
+unsigned int FleurInputSchema_xsd_len = 35439;

main/fleur_init.F90

@@ -289,7 +289,15 @@
                   &           hybrid%select2(4,atoms%ntype),hybrid%lcutm2(atoms%ntype),hybrid%lcutwf(atoms%ntype) )
              ALLOCATE ( hybrid%ddist(DIMENSION%jspd) )
              hybrid%ddist     = 1.
-             !
+
+             ! Explicit atom-dependent xc functional
+             ALLOCATE(atoms%namex(atoms%ntype))
+             ALLOCATE(atoms%relcor(atoms%ntype))
+             ALLOCATE(atoms%icorr(atoms%ntype))
+             ALLOCATE(atoms%igrd(atoms%ntype))
+             ALLOCATE(atoms%krla(atoms%ntype))
+             atoms%namex = ''
+             atoms%icorr = -99
 
              atoms%numStatesProvided(:) = 0
 

mpi/mpi_bc_all.F90

@@ -267,6 +267,11 @@ CONTAINS
     CALL MPI_BCAST(hybrid%lcutm2,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
     !--- HF>
 
+    CALL MPI_BCAST(atoms%relcor,atoms%ntype,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
+    CALL MPI_BCAST(atoms%icorr,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
+    CALL MPI_BCAST(atoms%igrd,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
+    CALL MPI_BCAST(atoms%krla,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
+
     IF(input%l_inpXML) THEN
        n = dimension%nstd*atoms%ntype
        CALL MPI_BCAST(atoms%numStatesProvided,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)