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fleur
fleur
Commits
f2419a9b
Commit
f2419a9b
authored
Oct 10, 2018
by
Uliana Alekseeva
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hsmt_nonsph: change the explicit data copy into the implicit one
parent
d883d3c5
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3 additions
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8 deletions
+3
-8
eigen/hsmt_nonsph.F90
eigen/hsmt_nonsph.F90
+3
-8
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eigen/hsmt_nonsph.F90
View file @
f2419a9b
...
...
@@ -29,7 +29,7 @@ CONTAINS
INTEGER
,
INTENT
(
IN
)
::
n
,
isp
,
iintsp
,
jintsp
COMPLEX
,
INTENT
(
IN
)
::
chi
! .. Array Arguments ..
REAL
,
INTENT
(
IN
)
::
fj
(:,
0
:,:),
gj
(:,
0
:,:)
REAL
,
INTENT
(
IN
)
::
fj
(:,
0
:,:),
gj
(:,
0
:,:)
CLASS
(
t_mat
),
INTENT
(
INOUT
)
::
hmat
#if defined CPP_GPU
REAL
,
ALLOCATABLE
,
DEVICE
::
fj_dev
(:,:,:),
gj_dev
(:,:,:)
...
...
@@ -90,7 +90,6 @@ CONTAINS
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
)
...
...
@@ -105,8 +104,6 @@ CONTAINS
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
...
...
@@ -121,7 +118,7 @@ CONTAINS
!ab1=MATMUL(ab(:lapw%nv(iintsp),:ab_size),td%h_loc(:ab_size,:ab_size,n,isp))
IF
(
iintsp
==
jintsp
)
THEN
call
nvtxStartRange
(
"zherk"
,
3
)
CALL
ZHERK
(
"U"
,
"N"
,
lapw
%
nv
(
iintsp
),
ab_size
,
Rchi
,
ab1_dev
,
SIZE
(
ab1_dev
,
1
),
1.0
,
c_dev
,
SIZE
(
c_dev
,
1
))
CALL
ZHERK
(
"U"
,
"N"
,
lapw
%
nv
(
iintsp
),
ab_size
,
Rchi
,
ab1_dev
,
SIZE
(
ab1_dev
,
1
),
1.0
,
hmat
%
data_c
,
SIZE
(
hmat
%
data_c
,
1
))
istat
=
cudaDeviceSynchronize
()
call
nvtxEndRange
()
ELSE
!here the l_ss off-diagonal part starts
...
...
@@ -138,13 +135,11 @@ CONTAINS
enddo
enddo
CALL
zgemm
(
"N"
,
"T"
,
lapw
%
nv
(
iintsp
),
lapw
%
nv
(
jintsp
),
ab_size
,
chi
,
ab2_dev
,
SIZE
(
ab2_dev
,
1
),&
ab1_dev
,
SIZE
(
ab1_dev
,
1
),
CMPLX
(
1.0
,
0.0
),
c_dev
,
SIZE
(
c_dev
,
1
))
ab1_dev
,
SIZE
(
ab1_dev
,
1
),
CMPLX
(
1.0
,
0.0
),
hmat
%
data_c
,
SIZE
(
hmat
%
data_c
,
1
))
ENDIF
ENDIF
END
DO
hmat
%
data_c
=
c_dev
IF
(
hmat
%
l_real
)
THEN
hmat
%
data_r
=
hmat
%
data_r
+
REAL
(
hmat
%
data_c
)
ENDIF
...
...
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