Hsmt_sph ported onto GPU

types/types_lapw.F90

@@ -8,17 +8,26 @@ MODULE m_types_lapw
   USE m_judft
   PRIVATE
   TYPE t_lapw
-     INTEGER :: nv(2),num_local_cols(2)
+     INTEGER :: nv(2)
+     INTEGER :: num_local_cols(2)
      INTEGER :: nv_tot
      INTEGER :: nmat
      INTEGER :: nlotot
      INTEGER,ALLOCATABLE:: k1(:,:)
      INTEGER,ALLOCATABLE:: k2(:,:)
      INTEGER,ALLOCATABLE:: k3(:,:)
+#ifdef CPP_GPU
+     INTEGER,ALLOCATABLE,MANAGED:: gvec(:,:,:) !replaces k1,k2,k3
+#else
      INTEGER,ALLOCATABLE:: gvec(:,:,:) !replaces k1,k2,k3
+#endif
      INTEGER,ALLOCATABLE:: kp(:,:)
      REAL,ALLOCATABLE::rk(:,:)
+#ifdef CPP_GPU
+     REAL,ALLOCATABLE,MANAGED::gk(:,:,:)
+#else
      REAL,ALLOCATABLE::gk(:,:,:)
+#endif
      REAL,ALLOCATABLE::vk(:,:,:)
      INTEGER,ALLOCATABLE::matind(:,:)
      INTEGER,ALLOCATABLE::index_lo(:,:)

types/types_setup.F90

@@ -138,7 +138,11 @@ MODULE m_types_setup
      !Calaculate forces for this atom?
      LOGICAL,ALLOCATABLE :: l_geo(:)
      !MT-Radius (ntype)
+#ifdef CPP_GPU
+     REAL,ALLOCATABLE,MANAGED::rmt(:)
+#else
      REAL,ALLOCATABLE::rmt(:)
+#endif
      !log increment(ntype)
      REAL,ALLOCATABLE::dx(:)
      !vol of MT(ntype)
@@ -152,7 +156,11 @@ MODULE m_types_setup
      !pos of atom (absol) (3,nat)
      REAL,ALLOCATABLE::pos(:,:)
      !pos of atom (relat)(3,nat)
+#ifdef CPP_GPU
+     REAL,ALLOCATABLE,MANAGED::taual(:,:)  
+#else
      REAL,ALLOCATABLE::taual(:,:)  
+#endif
      !labels
      CHARACTER(LEN=20), ALLOCATABLE :: label(:)
      CHARACTER(len=20), ALLOCATABLE :: speciesName(:)

types/types_usdus.F90

@@ -6,11 +6,19 @@
 
 MODULE m_types_usdus
   TYPE t_usdus
+#ifdef CPP_GPU
+     REAL,ALLOCATABLE,DIMENSION(:,:,:),MANAGED   :: us
+     REAL,ALLOCATABLE,DIMENSION(:,:,:),MANAGED   :: dus
+     REAL,ALLOCATABLE,DIMENSION(:,:,:),MANAGED   :: uds
+     REAL,ALLOCATABLE,DIMENSION(:,:,:),MANAGED   :: duds !(0:lmaxd,ntype,jspd)
+     REAL,ALLOCATABLE,DIMENSION(:,:,:),MANAGED   :: ddn  !(0:lmaxd,ntype,jspd)
+#else
      REAL,ALLOCATABLE,DIMENSION(:,:,:)   :: us
      REAL,ALLOCATABLE,DIMENSION(:,:,:)   :: dus
      REAL,ALLOCATABLE,DIMENSION(:,:,:)   :: uds
      REAL,ALLOCATABLE,DIMENSION(:,:,:)   :: duds !(0:lmaxd,ntype,jspd)
      REAL,ALLOCATABLE,DIMENSION(:,:,:)   :: ddn  !(0:lmaxd,ntype,jspd)
+#endif
      REAL,ALLOCATABLE,DIMENSION(:,:,:)   :: ulos
      REAL,ALLOCATABLE,DIMENSION(:,:,:)   :: dulos
      REAL,ALLOCATABLE,DIMENSION(:,:,:)   :: uulon