Updates for GPU version&Magma

cmake/tests/test_MAGMA.cmake

-#First check if we can compile with ELPA
+#First check if we can compile with MAGMA
+if ($ENV{FLEUR_USE_MAGMA})
+   message("Set FLEUR_USE_MAGMA to environment, skipping test")
+   set(FLEUR_USE_MAGMA $ENV{FLEUR_USE_MAGMA})
+else()
 try_compile(FLEUR_USE_MAGMA ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/tests/test_MAGMA.f90
 LINK_LIBRARIES ${FLEUR_LIBRARIES}
             )
-
+endif()
 message("MAGMA Library found:${FLEUR_USE_MAGMA}")
 
 if (FLEUR_USE_MAGMA)

diagonalization/magma.F90

@@ -15,7 +15,7 @@ CONTAINS
   SUBROUTINE magma_diag(nsize,eig,ne,a_r,b_r,z_r,a_c,b_c,z_c)
     use m_packed_to_full
 #ifdef CPP_MAGMA
-    use magma
+!    use magma
 #endif    
 #include"cpp_double.h"
     IMPLICIT NONE
@@ -76,7 +76,7 @@ CONTAINS
     allocate(work(1),rwork(1),iwork(1))
     print *,"Magma workspace query"
     call flush()
-    call magmaf_zhegvdx_2stage_m(NGPU_CONST,1,MagmaVec,MagmaRangeI,MagmaLower,nsize,largea_c,nsize,largeb_c,nsize,&
+    call magmaf_zhegvdx_2stage_m(NGPU_CONST,1,'v','i','l',nsize,largea_c,nsize,largeb_c,nsize,&
          0.0,0.0,1,ne,mout,eigTemp,work,-1,rwork,-1,iwork,-1,err)
     lwork=work(1)
     lrwork=rwork(1)
@@ -88,7 +88,7 @@ CONTAINS
     !Now the diagonalization
     print *,"Magma diagonalization"
     print *,nsize,shape(largea_c),shape(eigTemp),ne
-    call magmaf_zhegvdx_2stage_m(NGPU_CONST,1,MagmaVec,MagmaRangeI,MagmaLower,nsize,largea_c,nsize,largeb_c,nsize,&
+    call magmaf_zhegvdx_2stage_m(NGPU_CONST,1,'v','i','l',nsize,largea_c,nsize,largeb_c,nsize,&
          0.0,0.0,1,ne,mout,eigTemp,work,lwork,rwork,lrwork,iwork,liwork,err)
     print*,"MAGMA info:",err
     if (err/=0) call juDFT_error("Magma failed to diagonalize Hamiltonian")

eigen/hsmt_nonsph_GPU.F90

@@ -78,7 +78,7 @@ CONTAINS
 
 
 
-    call nvtxStartRange("hsmt_nonsph",1)    
+    !call nvtxStartRange("hsmt_nonsph",1)    
 
     lnonsphd=MAXVAL(atoms%lnonsph)*(MAXVAL(atoms%lnonsph)+2)
     ALLOCATE(dtd(0:lnonsphd,0:lnonsphd),utd(0:lnonsphd,0:lnonsphd),dtu(0:lnonsphd,0:lnonsphd),utu(0:lnonsphd,0:lnonsphd))