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Anoop Chandran
fleur
Commits
05d08055
Commit
05d08055
authored
Aug 02, 2019
by
Gregor Michalicek
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Bug symptom fix for issue
#276
.
Note: The cause for the problem is still not identified.
parent
98ec775a
Changes
1
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1 changed file
with
5 additions
and
7 deletions
+5
-7
fermi/fermie.F90
fermi/fermie.F90
+5
-7
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fermi/fermie.F90
View file @
05d08055
...
...
@@ -59,8 +59,9 @@ CONTAINS
! ..
! .. Local Arrays ..
!
INTEGER
,
ALLOCATABLE
::
idxeig
(:),
idxjsp
(:),
idxkpt
(:),
INDEX
(:)
REAL
,
ALLOCATABLE
::
e
(:),
eig
(:,:,:),
we
(:)
INTEGER
::
idxeig
(
SIZE
(
results
%
w_iks
)),
idxjsp
(
SIZE
(
results
%
w_iks
)),
idxkpt
(
SIZE
(
results
%
w_iks
)),
INDEX
(
SIZE
(
results
%
w_iks
))
REAL
::
e
(
SIZE
(
results
%
w_iks
)),
we
(
SIZE
(
results
%
w_iks
))
REAL
,
ALLOCATABLE
::
eig
(:,:,:)
INTEGER
ne
(
kpts
%
nkpt
,
SIZE
(
results
%
w_iks
,
3
))
CHARACTER
(
LEN
=
20
)
::
attributes
(
5
)
...
...
@@ -92,15 +93,12 @@ CONTAINS
!***********************************************************************
! .. Data statements ..
DATA
del
/
1.0e-6
/
! ..
n
=
SIZE
(
results
%
w_iks
)
!size of list of all eigenvalues
ALLOCATE
(
idxeig
(
n
),
idxjsp
(
n
),
idxkpt
(
n
),
INDEX
(
n
),
e
(
n
),
we
(
n
)
)
ALLOCATE
(
eig
(
SIZE
(
results
%
w_iks
,
1
),
SIZE
(
results
%
w_iks
,
2
),
SIZE
(
results
%
w_iks
,
3
)))
! initiliaze e
e
=
0
IF
(
mpi
%
irank
==
0
)
WRITE
(
6
,
FMT
=
8000
)
8000
FORMAT
(
/
,
/
,
1x
,
'fermi energy and band-weighting factors:'
)
!
...
...
@@ -251,7 +249,7 @@ CONTAINS
ENDIF
efermi
=
results
%
ef
enddo
DEALLOCATE
(
idxeig
,
idxjsp
,
idxkpt
,
index
,
e
,
eig
,
we
)
DEALLOCATE
(
eig
)
attributes
=
''
WRITE
(
attributes
(
1
),
'(f20.10)'
)
results
%
ef
...
...
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