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fleur
fleur
Commits
d883d3c5
Commit
d883d3c5
authored
Oct 10, 2018
by
Uliana Alekseeva
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reversed a part of the previous commit
parent
ede0053b
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1
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19 additions
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20 deletions
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-20
eigen/hsmt_nonsph.F90
eigen/hsmt_nonsph.F90
+19
-20
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eigen/hsmt_nonsph.F90
View file @
d883d3c5
...
...
@@ -34,7 +34,6 @@ CONTAINS
#if defined CPP_GPU
REAL
,
ALLOCATABLE
,
DEVICE
::
fj_dev
(:,:,:),
gj_dev
(:,:,:)
COMPLEX
,
ALLOCATABLE
,
DEVICE
::
h_loc_dev
(:,:)
COMPLEX
,
ALLOCATABLE
,
DEVICE
::
c_dev
(:,:)
#endif
CALL
timestart
(
"non-spherical setup"
)
IF
(
mpi
%
n_size
==
1
)
THEN
...
...
@@ -46,22 +45,7 @@ CONTAINS
ALLOCATE
(
h_loc_dev
(
size
(
td
%
h_loc
,
1
),
size
(
td
%
h_loc
,
2
)))
h_loc_dev
(
1
:,
1
:)
=
CONJG
(
td
%
h_loc
(
0
:,
0
:,
n
,
isp
))
IF
(
hmat
%
l_real
)
THEN
IF
(
ANY
(
SHAPE
(
hmat
%
data_c
)/
=
SHAPE
(
hmat
%
data_r
)))
THEN
DEALLOCATE
(
hmat
%
data_c
)
ALLOCATE
(
hmat
%
data_c
(
SIZE
(
hmat
%
data_r
,
1
),
SIZE
(
hmat
%
data_r
,
2
)))
ENDIF
hmat
%
data_c
=
0.0
ENDIF
ALLOCATE
(
c_dev
(
SIZE
(
hmat
%
data_c
,
1
),
SIZE
(
hmat
%
data_c
,
2
)))
c_dev
=
hmat
%
data_c
CALL
priv_noMPI
(
n
,
mpi
,
sym
,
atoms
,
isp
,
iintsp
,
jintsp
,
chi
,
noco
,
cell
,
lapw
,
h_loc_dev
,
fj_dev
,
gj_dev
,
c_dev
)
hmat
%
data_c
=
c_dev
IF
(
hmat
%
l_real
)
THEN
hmat
%
data_r
=
hmat
%
data_r
+
REAL
(
hmat
%
data_c
)
ENDIF
CALL
priv_noMPI
(
n
,
mpi
,
sym
,
atoms
,
isp
,
iintsp
,
jintsp
,
chi
,
noco
,
cell
,
lapw
,
h_loc_dev
,
fj_dev
,
gj_dev
,
hmat
)
#else
CALL
priv_noMPI
(
n
,
mpi
,
sym
,
atoms
,
isp
,
iintsp
,
jintsp
,
chi
,
noco
,
cell
,
lapw
,
td
,
fj
,
gj
,
hmat
)
#endif
...
...
@@ -72,7 +56,7 @@ CONTAINS
END
SUBROUTINE
hsmt_nonsph
#if defined CPP_GPU
SUBROUTINE
priv_noMPI_gpu
(
n
,
mpi
,
sym
,
atoms
,
isp
,
iintsp
,
jintsp
,
chi
,
noco
,
cell
,
lapw
,
h_loc_dev
,
fj_dev
,
gj_dev
,
c_dev
)
SUBROUTINE
priv_noMPI_gpu
(
n
,
mpi
,
sym
,
atoms
,
isp
,
iintsp
,
jintsp
,
chi
,
noco
,
cell
,
lapw
,
h_loc_dev
,
fj_dev
,
gj_dev
,
hmat
)
!Calculate overlap matrix, GPU version
!note that basically all matrices in the GPU version are conjugates of their cpu counterparts
USE
m_hsmt_ab
...
...
@@ -101,12 +85,12 @@ CONTAINS
! ..
! .. Array Arguments ..
REAL
,
INTENT
(
IN
),
DEVICE
::
fj_dev
(:,:,:),
gj_dev
(:,:,:)
COMPLEX
,
INTENT
(
INOUT
),
DEVICE
::
c_dev
(:,:)
CLASS
(
t_mat
),
INTENT
(
INOUT
)
::
hmat
INTEGER
::
nn
,
na
,
ab_size
,
l
,
ll
,
m
real
::
rchi
COMPLEX
,
ALLOCATABLE
,
DEVICE
::
ab1_dev
(:,:),
ab_dev
(:,:),
ab2_dev
(:,:)
COMPLEX
,
ALLOCATABLE
,
DEVICE
::
c_dev
(:,:)
integer
::
i
,
j
,
istat
call
nvtxStartRange
(
"hsmt_nonsph"
,
1
)
...
...
@@ -114,6 +98,16 @@ CONTAINS
ALLOCATE
(
ab_dev
(
MAXVAL
(
lapw
%
nv
),
2
*
atoms
%
lmaxd
*
(
atoms
%
lmaxd
+2
)
+2
))
IF
(
iintsp
.NE.
jintsp
)
ALLOCATE
(
ab2_dev
(
lapw
%
nv
(
iintsp
),
2
*
atoms
%
lmaxd
*
(
atoms
%
lmaxd
+2
)
+2
))
IF
(
hmat
%
l_real
)
THEN
IF
(
ANY
(
SHAPE
(
hmat
%
data_c
)/
=
SHAPE
(
hmat
%
data_r
)))
THEN
DEALLOCATE
(
hmat
%
data_c
)
ALLOCATE
(
hmat
%
data_c
(
SIZE
(
hmat
%
data_r
,
1
),
SIZE
(
hmat
%
data_r
,
2
)))
ENDIF
hmat
%
data_c
=
0.0
ENDIF
ALLOCATE
(
c_dev
(
SIZE
(
hmat
%
data_c
,
1
),
SIZE
(
hmat
%
data_c
,
2
)))
c_dev
=
hmat
%
data_c
DO
nn
=
1
,
atoms
%
neq
(
n
)
na
=
SUM
(
atoms
%
neq
(:
n
-1
))
+
nn
IF
((
atoms
%
invsat
(
na
)
==
0
)
.OR.
(
atoms
%
invsat
(
na
)
==
1
))
THEN
...
...
@@ -149,6 +143,11 @@ CONTAINS
ENDIF
END
DO
hmat
%
data_c
=
c_dev
IF
(
hmat
%
l_real
)
THEN
hmat
%
data_r
=
hmat
%
data_r
+
REAL
(
hmat
%
data_c
)
ENDIF
call
nvtxEndRange
END
SUBROUTINE
priv_noMPI_gpu
#endif
...
...
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