Commit 4756cbba authored by Matthias Redies's avatar Matthias Redies

Merge branch 'develop' into MetaGGA

parents 13e4beb9 d4cd3fdb
This diff is collapsed.
......@@ -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(:,:)
......
......@@ -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(:)
......
......@@ -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
......
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