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 ...@@ -8,17 +8,26 @@ MODULE m_types_lapw
USE m_judft USE m_judft
PRIVATE PRIVATE
TYPE t_lapw TYPE t_lapw
INTEGER :: nv(2),num_local_cols(2) INTEGER :: nv(2)
INTEGER :: num_local_cols(2)
INTEGER :: nv_tot INTEGER :: nv_tot
INTEGER :: nmat INTEGER :: nmat
INTEGER :: nlotot INTEGER :: nlotot
INTEGER,ALLOCATABLE:: k1(:,:) INTEGER,ALLOCATABLE:: k1(:,:)
INTEGER,ALLOCATABLE:: k2(:,:) INTEGER,ALLOCATABLE:: k2(:,:)
INTEGER,ALLOCATABLE:: k3(:,:) INTEGER,ALLOCATABLE:: k3(:,:)
#ifdef CPP_GPU
INTEGER,ALLOCATABLE,MANAGED:: gvec(:,:,:) !replaces k1,k2,k3
#else
INTEGER,ALLOCATABLE:: gvec(:,:,:) !replaces k1,k2,k3 INTEGER,ALLOCATABLE:: gvec(:,:,:) !replaces k1,k2,k3
#endif
INTEGER,ALLOCATABLE:: kp(:,:) INTEGER,ALLOCATABLE:: kp(:,:)
REAL,ALLOCATABLE::rk(:,:) REAL,ALLOCATABLE::rk(:,:)
#ifdef CPP_GPU
REAL,ALLOCATABLE,MANAGED::gk(:,:,:)
#else
REAL,ALLOCATABLE::gk(:,:,:) REAL,ALLOCATABLE::gk(:,:,:)
#endif
REAL,ALLOCATABLE::vk(:,:,:) REAL,ALLOCATABLE::vk(:,:,:)
INTEGER,ALLOCATABLE::matind(:,:) INTEGER,ALLOCATABLE::matind(:,:)
INTEGER,ALLOCATABLE::index_lo(:,:) INTEGER,ALLOCATABLE::index_lo(:,:)
......
...@@ -138,7 +138,11 @@ MODULE m_types_setup ...@@ -138,7 +138,11 @@ MODULE m_types_setup
!Calaculate forces for this atom? !Calaculate forces for this atom?
LOGICAL,ALLOCATABLE :: l_geo(:) LOGICAL,ALLOCATABLE :: l_geo(:)
!MT-Radius (ntype) !MT-Radius (ntype)
#ifdef CPP_GPU
REAL,ALLOCATABLE,MANAGED::rmt(:)
#else
REAL,ALLOCATABLE::rmt(:) REAL,ALLOCATABLE::rmt(:)
#endif
!log increment(ntype) !log increment(ntype)
REAL,ALLOCATABLE::dx(:) REAL,ALLOCATABLE::dx(:)
!vol of MT(ntype) !vol of MT(ntype)
...@@ -152,7 +156,11 @@ MODULE m_types_setup ...@@ -152,7 +156,11 @@ MODULE m_types_setup
!pos of atom (absol) (3,nat) !pos of atom (absol) (3,nat)
REAL,ALLOCATABLE::pos(:,:) REAL,ALLOCATABLE::pos(:,:)
!pos of atom (relat)(3,nat) !pos of atom (relat)(3,nat)
#ifdef CPP_GPU
REAL,ALLOCATABLE,MANAGED::taual(:,:)
#else
REAL,ALLOCATABLE::taual(:,:) REAL,ALLOCATABLE::taual(:,:)
#endif
!labels !labels
CHARACTER(LEN=20), ALLOCATABLE :: label(:) CHARACTER(LEN=20), ALLOCATABLE :: label(:)
CHARACTER(len=20), ALLOCATABLE :: speciesName(:) CHARACTER(len=20), ALLOCATABLE :: speciesName(:)
......
...@@ -6,11 +6,19 @@ ...@@ -6,11 +6,19 @@
MODULE m_types_usdus MODULE m_types_usdus
TYPE t_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(:,:,:) :: us
REAL,ALLOCATABLE,DIMENSION(:,:,:) :: dus REAL,ALLOCATABLE,DIMENSION(:,:,:) :: dus
REAL,ALLOCATABLE,DIMENSION(:,:,:) :: uds REAL,ALLOCATABLE,DIMENSION(:,:,:) :: uds
REAL,ALLOCATABLE,DIMENSION(:,:,:) :: duds !(0:lmaxd,ntype,jspd) REAL,ALLOCATABLE,DIMENSION(:,:,:) :: duds !(0:lmaxd,ntype,jspd)
REAL,ALLOCATABLE,DIMENSION(:,:,:) :: ddn !(0:lmaxd,ntype,jspd) REAL,ALLOCATABLE,DIMENSION(:,:,:) :: ddn !(0:lmaxd,ntype,jspd)
#endif
REAL,ALLOCATABLE,DIMENSION(:,:,:) :: ulos REAL,ALLOCATABLE,DIMENSION(:,:,:) :: ulos
REAL,ALLOCATABLE,DIMENSION(:,:,:) :: dulos REAL,ALLOCATABLE,DIMENSION(:,:,:) :: dulos
REAL,ALLOCATABLE,DIMENSION(:,:,:) :: uulon REAL,ALLOCATABLE,DIMENSION(:,:,:) :: uulon
......
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