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fleur
fleur
Commits
a273eb8d
Commit
a273eb8d
authored
Mar 03, 2017
by
Daniel Wortmann
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Updates for GPU version&Magma
parent
fbcfc476
Changes
3
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3 changed files
with
10 additions
and
6 deletions
+10
-6
cmake/tests/test_MAGMA.cmake
cmake/tests/test_MAGMA.cmake
+6
-2
diagonalization/magma.F90
diagonalization/magma.F90
+3
-3
eigen/hsmt_nonsph_GPU.F90
eigen/hsmt_nonsph_GPU.F90
+1
-1
No files found.
cmake/tests/test_MAGMA.cmake
View file @
a273eb8d
#First check if we can compile with ELPA
#First check if we can compile with MAGMA
if
(
$ENV{FLEUR_USE_MAGMA}
)
message
(
"Set FLEUR_USE_MAGMA to environment, skipping test"
)
set
(
FLEUR_USE_MAGMA $ENV{FLEUR_USE_MAGMA}
)
else
()
try_compile
(
FLEUR_USE_MAGMA
${
CMAKE_BINARY_DIR
}
${
CMAKE_SOURCE_DIR
}
/cmake/tests/test_MAGMA.f90
LINK_LIBRARIES
${
FLEUR_LIBRARIES
}
)
endif
()
message
(
"MAGMA Library found:
${
FLEUR_USE_MAGMA
}
"
)
if
(
FLEUR_USE_MAGMA
)
...
...
diagonalization/magma.F90
View file @
a273eb8d
...
...
@@ -15,7 +15,7 @@ CONTAINS
SUBROUTINE
magma_diag
(
nsize
,
eig
,
ne
,
a_r
,
b_r
,
z_r
,
a_c
,
b_c
,
z_c
)
use
m_packed_to_full
#ifdef CPP_MAGMA
use
magma
!
use magma
#endif
#include"cpp_double.h"
IMPLICIT
NONE
...
...
@@ -76,7 +76,7 @@ CONTAINS
allocate
(
work
(
1
),
rwork
(
1
),
iwork
(
1
))
print
*
,
"Magma workspace query"
call
flush
()
call
magmaf_zhegvdx_2stage_m
(
NGPU_CONST
,
1
,
MagmaVec
,
MagmaRangeI
,
MagmaLower
,
nsize
,
largea_c
,
nsize
,
largeb_c
,
nsize
,&
call
magmaf_zhegvdx_2stage_m
(
NGPU_CONST
,
1
,
'v'
,
'i'
,
'l'
,
nsize
,
largea_c
,
nsize
,
largeb_c
,
nsize
,&
0.0
,
0.0
,
1
,
ne
,
mout
,
eigTemp
,
work
,
-1
,
rwork
,
-1
,
iwork
,
-1
,
err
)
lwork
=
work
(
1
)
lrwork
=
rwork
(
1
)
...
...
@@ -88,7 +88,7 @@ CONTAINS
!Now the diagonalization
print
*
,
"Magma diagonalization"
print
*
,
nsize
,
shape
(
largea_c
),
shape
(
eigTemp
),
ne
call
magmaf_zhegvdx_2stage_m
(
NGPU_CONST
,
1
,
MagmaVec
,
MagmaRangeI
,
MagmaLower
,
nsize
,
largea_c
,
nsize
,
largeb_c
,
nsize
,&
call
magmaf_zhegvdx_2stage_m
(
NGPU_CONST
,
1
,
'v'
,
'i'
,
'l'
,
nsize
,
largea_c
,
nsize
,
largeb_c
,
nsize
,&
0.0
,
0.0
,
1
,
ne
,
mout
,
eigTemp
,
work
,
lwork
,
rwork
,
lrwork
,
iwork
,
liwork
,
err
)
print
*
,
"MAGMA info:"
,
err
if
(
err
/
=
0
)
call
juDFT_error
(
"Magma failed to diagonalize Hamiltonian"
)
...
...
eigen/hsmt_nonsph_GPU.F90
View file @
a273eb8d
...
...
@@ -78,7 +78,7 @@ CONTAINS
call
nvtxStartRange
(
"hsmt_nonsph"
,
1
)
!
call nvtxStartRange("hsmt_nonsph",1)
lnonsphd
=
MAXVAL
(
atoms
%
lnonsph
)
*
(
MAXVAL
(
atoms
%
lnonsph
)
+2
)
ALLOCATE
(
dtd
(
0
:
lnonsphd
,
0
:
lnonsphd
),
utd
(
0
:
lnonsphd
,
0
:
lnonsphd
),
dtu
(
0
:
lnonsphd
,
0
:
lnonsphd
),
utu
(
0
:
lnonsphd
,
0
:
lnonsphd
))
...
...
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