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fleur
fleur
Commits
a525f7e6
Commit
a525f7e6
authored
Mar 12, 2018
by
Gregor Michalicek
1
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Make some MPI tests work with scalapack
parent
c8f4642f
Changes
2
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2 changed files
with
10 additions
and
9 deletions
+10
-9
diagonalization/scalapack.F90
diagonalization/scalapack.F90
+8
-8
global/triang.f
global/triang.f
+2
-1
No files found.
diagonalization/scalapack.F90
View file @
a525f7e6
...
...
@@ -139,9 +139,9 @@ CONTAINS
IF
(
hmat
%
l_real
)
THEN
uplo
=
'U'
CALL
CPP_LAPACK_pdsygvx
(
1
,
'V'
,
'I'
,
'U'
,
hmat
%
global_size1
,
hmat
%
data_r
,
1
,
1
,&
hmat
%
blacs_desc
,
smat
%
data_r
,
1
,
1
,
h
mat
%
blacs_desc
,&
hmat
%
blacs_desc
,
smat
%
data_r
,
1
,
1
,
s
mat
%
blacs_desc
,&
0.0
,
1.0
,
1
,
num
,
abstol
,
num1
,
num2
,
eig2
,
orfac
,
ev_dist
%
data_r
,
1
,
1
,&
hma
t
%
blacs_desc
,
work2_r
,
-1
,
iwork
,
-1
,
ifail
,
iclustr
,
gap
,
ierr
)
ev_dis
t
%
blacs_desc
,
work2_r
,
-1
,
iwork
,
-1
,
ifail
,
iclustr
,
gap
,
ierr
)
IF
(
work2_r
(
1
)
.GT.
lwork2
)
THEN
lwork2
=
work2_r
(
1
)
DEALLOCATE
(
work2_r
)
...
...
@@ -161,9 +161,9 @@ CONTAINS
ENDIF
CALL
CPP_LAPACK_pzhegvx
(
1
,
'V'
,
'I'
,
'U'
,
hmat
%
global_size1
,
hmat
%
data_c
,
1
,
1
,&
hmat
%
blacs_desc
,
smat
%
data_c
,
1
,
1
,
h
mat
%
blacs_desc
,&
hmat
%
blacs_desc
,
smat
%
data_c
,
1
,
1
,
s
mat
%
blacs_desc
,&
0.0
,
1.0
,
1
,
num
,
abstol
,
num1
,
num2
,
eig2
,
orfac
,
ev_dist
%
data_c
,
1
,
1
,&
hma
t
%
blacs_desc
,
work2_c
,
-1
,
rwork
,
-1
,
iwork
,
-1
,
ifail
,
iclustr
,&
ev_dis
t
%
blacs_desc
,
work2_c
,
-1
,
rwork
,
-1
,
iwork
,
-1
,
ifail
,
iclustr
,&
gap
,
ierr
)
IF
(
ABS
(
work2_c
(
1
))
.GT.
lwork2
)
THEN
lwork2
=
work2_c
(
1
)
...
...
@@ -199,14 +199,14 @@ CONTAINS
!
CALL
timestart
(
"SCALAPACK call"
)
if
(
hmat
%
l_real
)
THEN
CALL
CPP_LAPACK_pdsygvx
(
1
,
'V'
,
'I'
,
'U'
,
hmat
%
global_size1
,
hmat
%
data_r
,
1
,
1
,
hmat
%
blacs_desc
,
smat
%
data_r
,
1
,
1
,
h
mat
%
blacs_desc
,&
CALL
CPP_LAPACK_pdsygvx
(
1
,
'V'
,
'I'
,
'U'
,
hmat
%
global_size1
,
hmat
%
data_r
,
1
,
1
,
hmat
%
blacs_desc
,
smat
%
data_r
,
1
,
1
,
s
mat
%
blacs_desc
,&
1.0
,
1.0
,
1
,
num
,
abstol
,
num1
,
num2
,
eig2
,
orfac
,
ev_dist
%
data_r
,
1
,
1
,&
hma
t
%
blacs_desc
,
work2_r
,
lwork2
,
iwork
,
liwork
,
ifail
,
iclustr
,&
ev_dis
t
%
blacs_desc
,
work2_r
,
lwork2
,
iwork
,
liwork
,
ifail
,
iclustr
,&
gap
,
ierr
)
else
CALL
CPP_LAPACK_pzhegvx
(
1
,
'V'
,
'I'
,
'U'
,
hmat
%
global_size1
,
hmat
%
data_c
,
1
,
1
,
hmat
%
blacs_desc
,
smat
%
data_c
,
1
,
1
,
h
mat
%
blacs_desc
,&
CALL
CPP_LAPACK_pzhegvx
(
1
,
'V'
,
'I'
,
'U'
,
hmat
%
global_size1
,
hmat
%
data_c
,
1
,
1
,
hmat
%
blacs_desc
,
smat
%
data_c
,
1
,
1
,
s
mat
%
blacs_desc
,&
1.0
,
1.0
,
1
,
num
,
abstol
,
num1
,
num2
,
eig2
,
orfac
,
ev_dist
%
data_c
,
1
,
1
,&
hma
t
%
blacs_desc
,
work2_c
,
lwork2
,
rwork
,
lrwork
,
iwork
,
liwork
,&
ev_dis
t
%
blacs_desc
,
work2_c
,
lwork2
,
rwork
,
lrwork
,
iwork
,
liwork
,&
ifail
,
iclustr
,
gap
,
ierr
)
DEALLOCATE
(
rwork
)
endif
...
...
global/triang.f
View file @
a525f7e6
...
...
@@ -27,7 +27,8 @@ c locals
LOGICAL
::
new
c
constants
REAL
,
PARAMETER
::
zero
=
0.0
,
big
=
1.e8
,
tol
=
1.e-5
c
ntria
=
0
IF
(
nkpt
.LT.
3
)
RETURN
c
c
l_f_t
=
.true.
means
that
we
call
from
fertri
and
on
output
gives
'film'
...
...
Gregor Michalicek
@micha
mentioned in commit
12fb707b
·
Mar 21, 2018
mentioned in commit
12fb707b
mentioned in commit 12fb707b7b9d354bf16a732651034e1d1b8d628e
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