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fleur
fleur
Commits
060d063d
Commit
060d063d
authored
Mar 03, 2017
by
Daniel Wortmann
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Changed Magma routine. Now runs on JURECA (wrong results :-( )
parent
a273eb8d
Changes
1
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diagonalization/magma.F90
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diagonalization/magma.F90
View file @
060d063d
...
...
@@ -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
,
'v'
,
'i'
,
'l'
,
nsize
,
largea_c
,
nsize
,
largeb_c
,
nsize
,&
call
magmaf_zhegvdx
(
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
,
'v'
,
'i'
,
'l'
,
nsize
,
largea_c
,
nsize
,
largeb_c
,
nsize
,&
call
magmaf_zhegvdx
(
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"
)
...
...
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