Merge branch 'develop' of ssh://fleur-git/fleur into develop

cmake/machines.sh

@@ -26,10 +26,10 @@ function configure_machine(){
 		echo "All required modules load loaded"
 	    else
 		echo "You have to load the required modules"
-		echo "module load Python/2.7.12 CMake HDF5 ELPA/2016.05.003-hybrid"
+		echo "See and/or source $DIR/cmake/maschines/JURECA/intelsource.sh"
 		exit
 	    fi
-	    cp $DIR/cmake/JURECA.cmake config.cmake
+	    cp $DIR/cmake/maschines/JURECA/JURECA.cmake config.cmake
 	elif module list 2>&1 |grep -q PGI
 	then
 	    echo "PGI toolchain used"
@@ -40,17 +40,15 @@ function configure_machine(){
             then
 		echo "All required modules loaded, all variables set"
 	    else
-		echo "Please do at least"
-		echo "module load MVAPICH2 CMake"
+		echo "Not all modules are loaded"
+		echo "See and/or source $DIR/cmake/maschines/JURECA/pgisource.sh"
 		echo "And set the variables XML2_ROOT and MAGMA_ROOT"
 		exit
 	    fi
-	    cp $DIR/cmake/JURECAGPU.cmake config.cmake
+	    cp $DIR/cmake/maschines/JURECA/JURECAGPU.cmake config.cmake
 	else
 	    echo "You have to load the correct modules for compiling"
-	    echo " a) intel-para"
-	    echo " or"
-	    echo " b) PGI"
+	    echo " Look for files to source in $DIR/cmake/maschines/JURECA"
 	    exit
 	fi
     # JUQUEEN
@@ -66,13 +64,13 @@ function configure_machine(){
 	   echo "module load hdf5/1.8.15_BGQ scalapack/2.0.2_elpa_simd"
 	   exit
 	fi
-        cp $DIR/cmake/JUQUEEN.cmake config.cmake
+        cp $DIR/cmake/maschines/JUQUEEN/JUQUEEN.cmake config.cmake
 	
     #IFF linux cluster
     elif [ "$machine" = "IFF" ]
     then
 	echo "IFF cluster configuration used"
-	cp $DIR/cmake/IFF.cmake config.cmake
+	cp $DIR/cmake/maschines/IFF.cmake config.cmake
 
     #RWTH cluster
     elif [ "$machine" = "CLAIX" ]
@@ -83,7 +81,7 @@ function configure_machine(){
 	    echo "Please use intelmpi, e.g. do a module switch openmpi intelmpi"
 	    exit
 	fi
-	cp $DIR/cmake/CLAIX.cmake config.cmake
+	cp $DIR/cmake/maschines/CLAIX.cmake config.cmake
 module load LIBRARIES
     elif [ "$machine" = "MARCONI" ]
     then
@@ -92,7 +90,7 @@ module load LIBRARIES
 	    echo "Load the modules needed to compile: intel,intelmpi,cmake"
 	    exit
 	fi
-	cp $DIR/cmake/MARCONI.cmake config.cmake
+	cp $DIR/cmake/maschines/MARCONI.cmake config.cmake
     elif [ "$machine" = "AUTO" ] 
     then
 	echo "No machine specific settings used"

cmake/maschines/JURECA/JURECAGPU.cmake

+#Set the compiler names
+set(CMAKE_Fortran_COMPILER mpif90)
+set(CMAKE_C_COMPILER mpicc)
+#Add include pathes
+#set(CMAKE_C_FLAGS " -I$ENV{XML2_ROOT}/include")
+set(FLEUR_Fortran_FLAGS " -I$ENV{MAGMA_ROOT}/include")
+#Linker Stuff
+#set(FLEUR_LIBRARIES "-L$ENV{XML2_ROOT}/lib;-lxml2;-lz;-L$ENV{MAGMA_ROOT}/lib;-lmagma")
+set(FLEUR_LIBRARIES "-L$ENV{MAGMA_ROOT}/lib;-lmagma")
+set(FLEUR_DEFINITIONS ${FLEUR_DEFINITIONS} "CPP_AIX")
+set(FLEUR_MPI_DEFINITIONS ${FLEUR_MPI_DEFINITIONS} "CPP_AIX")

cmake/maschines/JURECA/intelsource.sh

+ml purge
+ml use /usr/local/software/jureca/OtherStages
+ml Stages/2016a
+ml intel-para CMake HDF5 ELPA/2015.11.001-hybrid Python

cmake/maschines/JURECA/pgisource.sh

+ml purge
+ml PGI MVAPICH2 CMake libxml2/.2.9.4

eigen_soc/eigenso.f90

@@ -264,7 +264,7 @@ CONTAINS
                eig=eig_so(:nsz))
 
        ELSE
-          zmat%nbasfcn=size(eig_so,1)
+          zmat%nbasfcn=size(zso,1)
           allocate(zmat%z_c(zmat%nbasfcn,nsz))
           zmat%l_real=.false.
           zmat%nbands=nsz        

init/initParallelProcesses.F90

@@ -132,7 +132,6 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
       ALLOCATE(kpts%specialPointNames(kpts%numSpecialPoints))
       ALLOCATE(kpts%bk(3,kpts%nkpt))
       ALLOCATE(kpts%wtkpt(kpts%nkpt))
-      ALLOCATE(kpts%wtkpt(kpts%nkpt))
       ALLOCATE(kpts%ntetra(4,kpts%ntet))
       ALLOCATE(kpts%voltet(kpts%ntet))
 

init/strgn.f90

@@ -317,10 +317,11 @@ CONTAINS
     !
     !--->    store number of star with respect to z-index in igz
     !
-    ngz = izmax - izmin + 1
-    DO k = 1,stars%ng3
-       igz(k) = stars%kv3(3,k) - izmin + 1
-    ENDDO
+    !ngz = izmax - izmin + 1
+    !DO k = 1,stars%ng3
+    !   igz(k) = stars%kv3(3,k) - izmin + 1
+    !ENDDO
+    igz=0;ngz=0;izmin=0;izmax=0
 
     !--->    generate all star members
     !+gu
@@ -510,7 +511,13 @@ CONTAINS
        ENDDO
     ENDIF
 
-    IF (stars%mx1 .ne. mxx1 .or.  stars%mx2 .ne. mxx2) CALL judft_error("BUG in strgn")
+    
+    IF (stars%mx1< mxx1 .or.  stars%mx2< mxx2) then
+          print *,stars%mx1, mxx1, stars%mx2, mxx2       
+          CALL judft_error("BUG in strgn")
+    endif
+    stars%mx1=mxx1
+    stars%mx2=mxx2
     !
     !--->    write /str0/ and /str1/ to unit 51
     !
@@ -767,11 +774,11 @@ CONTAINS
     !
     !--->    store number of star with respect to z-index in igz
     !
-    ngz = izmax - izmin + 1
-    DO k = 1,stars%ng3
-       igz(k) = stars%kv3(3,k) - izmin + 1
-    ENDDO
-
+    !ngz = izmax - izmin + 1
+    !DO k = 1,stars%ng3
+    !   igz(k) = stars%kv3(3,k) - izmin + 1
+    !ENDDO
+    igz=0;ngz=0;izmax=0;izmin=0
     !--->    generate all star members
     !+gu
     kidx=0

io/eig66_mem.F90

@@ -66,10 +66,8 @@ CONTAINS
     ALLOCATE(d%eig_eig(neig,jspins*nkpts))
     !d%eig_vec
     if (l_real.and..not.l_soc) THEN
-       print *, "Allocate real in eig66_mem"
        ALLOCATE(d%eig_vecr(nmat*neig,length*nkpts))
     else
-       print *, "Allocate complex in eig66_mem"
        ALLOCATE(d%eig_vecc(nmat*neig,length*nkpts))
     endif
     length=length*nkpts
@@ -270,9 +268,6 @@ CONTAINS
     IF (PRESENT(eig)) THEN
        eig=0.0
        eig=d%eig_eig(:SIZE(eig),nrec)
-       !print *,"R-eig:",nrec,shape(eig)
-       !print*,"R-eig(data):",shape(d%eig_eig)
-       !print*,"R:",eig
     ENDIF
     !data from d%eig_vec
 
@@ -338,8 +333,6 @@ CONTAINS
     !data from d%eig_eig
     IF (PRESENT(eig)) THEN
        d%eig_eig(:SIZE(eig),nrec)=eig
-       !print*,"W-eig:",nrec,shape(eig)
-       !print*,"W:",eig
     ENDIF
     !data from d%eig_vec
     IF (PRESENT(zmat)) THEN

main/vgen.F90

@@ -369,7 +369,7 @@ CONTAINS
           !
           !       convolute ufft and pot: F(G) = \sum_(G') U(G - G') V(G')
           !
-          CALL convol(stars, vpw_w, vpw)
+          CALL convol(stars, vpw_w, vpw, stars%ufft)
           !
           IF (input%jspins.EQ.2) CALL CPP_BLAS_ccopy(stars%ng3,vpw_w(1,1),1,vpw_w(1,input%jspins),1)
           !

mix/metric.f90

@@ -166,7 +166,7 @@ CONTAINS
        CALL convol(&
             &               stars,&
             &               fg3,&
-            &               ag3)
+            &               ag3,stars%ufft)
        IF (sym%invs) THEN
           DO imap = 1,stars%ng3
              sout(imap+nmaph*(js-1)) = cell%omtil*REAL(fg3(imap))
@@ -193,7 +193,7 @@ CONTAINS
        CALL convol(&
             &        stars,&
             &        fg3,&
-            &        ag3)
+            &        ag3,stars%ufft)
        DO imap = 1,stars%ng3
           sout(2*nmaph + imap)       = cell%omtil*REAL(fg3(imap))
           sout(2*nmaph + stars%ng3 + imap) = cell%omtil*AIMAG(fg3(imap))

vgen/convol.f90

@@ -3,18 +3,21 @@
       SUBROUTINE convol(&
      &                  stars, &
      &                  fg3,&
-     &                  ag3&
+     &                  ag3,ufft&
      &                   )
 
 !************************************************************
 !*                                                          *
-!* calculate f(G) = \sum_G' U(G' - G) a(G')                 *
+!* calculate f(G) = \sum_G' U(G - G') a(G')                 *
+!*                                                          *
+!* U is already given on the real space mesh as U(r)        *
 !*                                                          *
 !*       ag3(star) -- FFT --> gfft(r,1)                     *
 !*                            gfft(r,1)=gfft(r,1) * U (r)   *
 !*       fg3(star) <- FFT --- gfft(r,1)                     *
 !*                                                          *
-!* dimension of gfft is (3*stars%mx1 x 3*stars%mx2 x 3*stars%mx3)             *
+!* dimension of gfft is                                     *
+!* (3*stars%mx1 x 3*stars%mx2 x 3*stars%mx3)                *
 !*                                                          *
 !************************************************************
       USE m_types
@@ -22,8 +25,10 @@
       IMPLICIT NONE
 
       TYPE(t_stars),INTENT(IN) :: stars
+
       COMPLEX, INTENT (IN)     :: ag3(stars%ng3)
       COMPLEX, INTENT (OUT)    :: fg3(stars%ng3)
+      REAL,    INTENT (IN)     :: ufft(0:27*stars%mx1*stars%mx2*stars%mx3-1)
 
       INTEGER i,ifftd
       REAL, ALLOCATABLE :: gfft(:,:)
@@ -38,7 +43,7 @@
      &           stars,+1) 
 
       DO i=0,ifftd-1
-        gfft(i,:)=gfft(i,:)*stars%ufft(i)
+        gfft(i,:)=gfft(i,:)*ufft(i)
       ENDDO
 
       CALL fft3d(&

vgen/fleur_vdW.F90

@@ -110,7 +110,7 @@ CONTAINS
     CALL convol(                    &
          stars,   &
          psq,               &
-         vpw)
+         vpw,stars%ufft)
 
     ! Add to total potential
     vpw_total(:)=vpw_total(:)+psq