Some fixes in diagonalization part

apws has to be compiled without optimization on new intel compiler

cmake/filespecific.cmake

@@ -7,6 +7,7 @@
 if (${CMAKE_Fortran_COMPILER_ID} MATCHES "Intel")
    set_source_files_properties(io/eig66_mpi.F90 PROPERTIES COMPILE_FLAGS -O0)
    set_source_files_properties(cdn/pwden.F90 PROPERTIES COMPILE_FLAGS -O0)
+   set_source_files_properties(eigen/apws.F90 PROPERTIES COMPILE_FLAGS -O0)
    set_source_files_properties(init/lhcal.f PROPERTIES COMPILE_FLAGS -O0)
 endif()
 

cmake/machines.sh

@@ -18,16 +18,17 @@ function configure_machine(){
 	if module list 2>&1 |grep -q intel-para
 	then
 	    echo "Intel toolchain used"
-	    if module list 2>&1| grep -q Python/2.7.12
+	    if module list 2>&1| grep -q Python/2.7.12 &&
+               module list 2>&1| grep -q HDF5 &&
+               module list 2>&1| grep -q CMake &&
+	       module list 2>&1| grep -q ELPA
 	    then
-		echo "Python module loaded for XML (OK)"
+		echo "All required modules load loaded"
 	    else
-		echo "You have to load the Python module"
-		echo "module load Python/2.7.12"
+		echo "You have to load the required modules"
+		echo "module load Python/2.7.12 CMake HDF5 ELPA/2016.05.003-hybrid"
 		exit
 	    fi
-	    #module load ELPA/2016.05.003-hybrid
-	    module load HDF5
 	    export CC=mpicc
 	    export FC=mpif90
 	    export CMAKE_Fortran_FLAGS="$CMAKE_Fortran_FLAGS -I$ELPA_MODULES -I$EBROOTHDF5/include -mkl"

diagonalization/chani.F90

@@ -6,7 +6,7 @@
 
 MODULE m_chani
 CONTAINS
-  SUBROUTINE chani(M,N,Neigd, Myid,Np,Sub_comm,mpi_comm, &
+  SUBROUTINE chani(M,Neigd, Myid,Np,Sub_comm,mpi_comm, &
        Eig,Num,hamOvlp,zMat)
     !
     !----------------------------------------------------
@@ -39,7 +39,7 @@ CONTAINS
     IMPLICIT NONE
     INCLUDE 'mpif.h'
 
-    INTEGER, INTENT (IN) :: neigd,m,n
+    INTEGER, INTENT (IN) :: neigd,m
     INTEGER, INTENT (IN) :: SUB_COMM,np,myid,mpi_comm
     INTEGER, INTENT (INOUT) :: num
     REAL,    INTENT   (OUT) :: eig(neigd)
@@ -88,11 +88,11 @@ CONTAINS
     DO i = myid+1, m, np
        nc = nc + 1
     ENDDO
-    IF (nc.GT.n) THEN
-       WRITE (6,*) myid,'gets more columns than allowed:'
-       WRITE (6,*) myid,'will get',nc,' columns, only',n,' allowed'
-       CALL juDFT_error("chani: nc > n",calledby ="chani")
-    ENDIF
+    !IF (nc.GT.n) THEN
+    !   WRITE (6,*) myid,'gets more columns than allowed:'
+    !   WRITE (6,*) myid,'will get',nc,' columns, only',n,' allowed'
+    !   CALL juDFT_error("chani: nc > n",calledby ="chani")
+    !ENDIF
     !
     ! determine block size
     !

diagonalization/eigen_diag.F90

@@ -119,8 +119,8 @@ CONTAINS
     DO n=n_rank+1,lapw%nmat,n_size
        DO nn=1,n
           i=i+1
-          write(99,'(2(i10,1x),4(f15.4,1x))') n,nn,a(i)
-          write(98,'(2(i10,1x),4(f15.4,1x))') n,nn,b(i)
+          write(99,'(2(i10,1x),4(f15.8,1x))') n,nn,hamOvlp%a_c(i)
+          write(98,'(2(i10,1x),4(f15.8,1x))') n,nn,hamOvlp%b_c(i)
        ENDDO
     ENDDO
     CALL MPI_BARRIER(MPI_COMM_WORLD,err)
@@ -170,9 +170,9 @@ CONTAINS
 #ifdef CPP_ELPA
        CASE (diag_elpa)
           IF (hamovlp%l_real) THEN
-              CALL elpa_diag(lapw%nmat,n,SUB_COMM,hamOvlp%a_r,hamOvlp%b_r,zMat%z_r,eig,ne_found)
+              CALL elpa_diag(lapw%nmat,SUB_COMM,hamOvlp%a_r,hamOvlp%b_r,zMat%z_r,eig,ne_found)
           ELSE
-              CALL elpa_diag(lapw%nmat,n,SUB_COMM,hamOvlp%a_c,hamOvlp%b_c,zMat%z_c,eig,ne_found)
+              CALL elpa_diag(lapw%nmat,SUB_COMM,hamOvlp%a_c,hamOvlp%b_c,zMat%z_c,eig,ne_found)
           ENDIF
 #endif
 #ifdef CPP_ELEMENTAL
@@ -186,7 +186,7 @@ CONTAINS
 #endif
 #ifdef CPP_SCALAPACK
        CASE (diag_scalapack)
-          CALL chani(lapw%nmat,dimension%nbasfcn/n_size,ndim, n_rank,n_size,SUB_COMM,mpi%mpi_comm,eig,ne_found,hamOvlp,zMat)
+          CALL chani(lapw%nmat,ndim, n_rank,n_size,SUB_COMM,mpi%mpi_comm,eig,ne_found,hamOvlp,zMat)
 #endif
 #ifdef CPP_MAGMA
        CASE (diag_magma)

diagonalization/elpa.F90

@@ -28,7 +28,7 @@ CONTAINS
 #define CPP_ZERO 0.0
 #define CPP_mult mult_at_b_real
 #define CPP_REAL
-  SUBROUTINE elpa_r(m,n, SUB_COMM, a,b, z,eig,num)
+  SUBROUTINE elpa_r(m, SUB_COMM, a,b, z,eig,num)
     ! 
     !----------------------------------------------------
     !- Parallel eigensystem solver - driver routine based on chani; dw'12
@@ -65,7 +65,7 @@ CONTAINS
 #define CPP_ZERO cmplx(0.,0.)
 #define CPP_mult mult_ah_b_complex
 #undef CPP_REAL
- SUBROUTINE elpa_c(m,n, SUB_COMM, a,b, z,eig,num)
+ SUBROUTINE elpa_c(m, SUB_COMM, a,b, z,eig,num)
     ! 
     !----------------------------------------------------
     !- Parallel eigensystem solver - driver routine based on chani; dw'12

diagonalization/elpa_cpp.F90

@@ -13,7 +13,7 @@
     IMPLICIT NONE
     INCLUDE 'mpif.h'
 
-    INTEGER, INTENT (IN)                  :: m,n
+    INTEGER, INTENT (IN)                  :: m
     INTEGER, INTENT (IN)                  :: SUB_COMM
     INTEGER, INTENT (INOUT)               :: num
     REAL,    INTENT   (OUT)               :: eig(:)