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fleur
fleur
Commits
77d9870a
Commit
77d9870a
authored
Nov 11, 2019
by
Matthias Redies
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try to do some intel-segfault mitigation
parent
ab7dfbf6
Changes
2
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2 changed files
with
25 additions
and
4 deletions
+25
-4
hybrid/hybrid.F90
hybrid/hybrid.F90
+22
-3
types/types_hybrid.f90
types/types_hybrid.f90
+3
-1
No files found.
hybrid/hybrid.F90
View file @
77d9870a
...
...
@@ -43,12 +43,12 @@ CONTAINS
INTEGER
,
INTENT
(
IN
)
::
eig_id
! local variables
INTEGER
::
jsp
,
nk
INTEGER
::
jsp
,
nk
,
err
TYPE
(
t_hybdat
)
::
hybdat
type
(
t_lapw
)
::
lapw
LOGICAL
::
init_vex
=
.TRUE.
!In first call we have to init v_nonlocal
LOGICAL
::
l_zref
character
(
len
=
999
)::
msg
REAL
,
ALLOCATABLE
::
eig_irr
(:,
:)
! open(7465, file="iter_translator.txt", position="append")
...
...
@@ -82,8 +82,27 @@ CONTAINS
!In first iteration allocate some memory
IF
(
init_vex
)
THEN
allocate
(
hybrid
%
ne_eig
(
kpts
%
nkpt
),
hybrid
%
nbands
(
kpts
%
nkpt
),
hybrid
%
nobd
(
kpts
%
nkptf
,
input
%
jspins
),
source
=
0
)
if
(
allocated
(
hybrid
%
ne_eig
))
deallocate
(
hybrid
%
ne_eig
)
allocate
(
hybrid
%
ne_eig
(
kpts
%
nkpt
),
source
=
0
)
write
(
*
,
*
)
"allocated(hybrid%nbands): "
,
allocated
(
hybrid
%
nbands
)
write
(
*
,
*
)
"shape(hybrid%nbands)"
,
shape
(
hybrid
%
nbands
)
if
(
allocated
(
hybrid
%
nbands
))
deallocate
(
hybrid
%
nbands
,
stat
=
err
,
errmsg
=
msg
)
if
(
err
/
=
0
)
THEN
write
(
*
,
*
)
"errorcode"
,
err
write
(
*
,
*
)
"errormessage"
,
msg
endif
allocate
(
hybrid
%
nbands
(
kpts
%
nkpt
),
source
=
0
)
if
(
allocated
(
hybrid
%
nobd
))
deallocate
(
hybrid
%
nobd
)
allocate
(
hybrid
%
nobd
(
kpts
%
nkptf
,
input
%
jspins
),
source
=
0
)
if
(
allocated
(
hybrid
%
nbasm
))
deallocate
(
hybrid
%
nbasm
)
allocate
(
hybrid
%
nbasm
(
kpts
%
nkptf
),
source
=
0
)
if
(
allocated
(
hybrid
%
nbasm
))
deallocate
(
hybrid
%
nbasm
)
allocate
(
hybrid
%
div_vv
(
DIMENSION
%
neigd
,
kpts
%
nkpt
,
input
%
jspins
),
source
=
0.0
)
init_vex
=
.FALSE.
END
IF
...
...
types/types_hybrid.f90
View file @
77d9870a
...
...
@@ -23,7 +23,9 @@ MODULE m_types_hybrid
REAL
::
tolerance1
!only read in
!REAL, ALLOCATABLE :: radbasfn_mt(:,:,:,:)
COMPLEX
,
ALLOCATABLE
::
d_wgn2
(:,:,:,:)
INTEGER
,
ALLOCATABLE
::
ne_eig
(:),
nbands
(:),
nobd
(:,:)
INTEGER
,
ALLOCATABLE
::
ne_eig
(:)
INTEGER
,
ALLOCATABLE
::
nbands
(:)
INTEGER
,
ALLOCATABLE
::
nobd
(:,:)
REAL
,
ALLOCATABLE
::
div_vv
(:,:,:)
CONTAINS
procedure
::
set_num_radfun_per_l
=>
set_num_radfun_per_l_hybrid
...
...
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