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fleur
fleur
Commits
c10ab08b
Commit
c10ab08b
authored
Nov 08, 2017
by
Gregor Michalicek
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Always allocate all t_potden arrays
parent
def6859f
Changes
3
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3 changed files
with
28 additions
and
29 deletions
+28
-29
global/types.F90
global/types.F90
+18
-28
main/fleur.F90
main/fleur.F90
+1
-1
main/mix.F90
main/mix.F90
+9
-0
No files found.
global/types.F90
View file @
c10ab08b
...
...
@@ -969,40 +969,32 @@ CONTAINS
CLASS
(
t_potden
),
INTENT
(
OUT
)
::
pd
INTEGER
,
INTENT
(
IN
)
::
ng3
,
jmtd
,
nlhd
,
ntype
,
n_u
,
jsp
,
potden_type
LOGICAL
,
INTENT
(
IN
)
::
l_noco
,
nocoExtraDim
INTEGER
,
INTENT
(
IN
)
,
OPTIONAL
::
nmzd
,
nmzxyd
,
n2d
INTEGER
,
INTENT
(
IN
)
::
nmzd
,
nmzxyd
,
n2d
INTEGER
::
err
(
4
)
err
=
0
pd
%
iter
=
0
pd
%
potdenType
=
potden_type
IF
(
ALLOCATED
(
pd
%
pw
))
DEALLOCATE
(
pd
%
pw
)
IF
(
ALLOCATED
(
pd
%
mt
))
DEALLOCATE
(
pd
%
mt
)
IF
(
ALLOCATED
(
pd
%
vacz
))
DEALLOCATE
(
pd
%
vacz
)
IF
(
ALLOCATED
(
pd
%
vacxy
))
DEALLOCATE
(
pd
%
vacxy
)
IF
(
ALLOCATED
(
pd
%
cdom
))
DEALLOCATE
(
pd
%
cdom
)
IF
(
ALLOCATED
(
pd
%
cdomvz
))
DEALLOCATE
(
pd
%
cdomvz
)
IF
(
ALLOCATED
(
pd
%
cdomvxy
))
DEALLOCATE
(
pd
%
cdomvxy
)
IF
(
ALLOCATED
(
pd
%
mmpMat
))
DEALLOCATE
(
pd
%
mmpMat
)
ALLOCATE
(
pd
%
pw
(
ng3
,
jsp
),
stat
=
err
(
1
))
ALLOCATE
(
pd
%
mt
(
jmtd
,
0
:
nlhd
,
ntype
,
jsp
),
stat
=
err
(
2
))
IF
(
PRESENT
(
nmzd
))
THEN
ALLOCATE
(
pd
%
vacz
(
nmzd
,
2
,
MERGE
(
4
,
jsp
,
nocoExtraDim
)),
stat
=
err
(
3
))
ALLOCATE
(
pd
%
vacxy
(
nmzxyd
,
n2d
-1
,
2
,
jsp
),
stat
=
err
(
4
))
IF
(
l_noco
)
THEN
ALLOCATE
(
pd
%
cdomvz
(
nmzd
,
2
))
ALLOCATE
(
pd
%
cdomvxy
(
nmzxyd
,
n2d
-1
,
2
))
ELSE
ALLOCATE
(
pd
%
cdomvz
(
1
,
1
),
pd
%
cdomvxy
(
1
,
1
,
1
))
END
IF
ELSE
ALLOCATE
(
pd
%
cdomvz
(
1
,
1
),
pd
%
cdomvxy
(
1
,
1
,
1
))
END
IF
IF
(
ALLOCATED
(
pd
%
pw
))
DEALLOCATE
(
pd
%
pw
)
IF
(
ALLOCATED
(
pd
%
mt
))
DEALLOCATE
(
pd
%
mt
)
IF
(
ALLOCATED
(
pd
%
vacz
))
DEALLOCATE
(
pd
%
vacz
)
IF
(
ALLOCATED
(
pd
%
vacxy
))
DEALLOCATE
(
pd
%
vacxy
)
IF
(
ALLOCATED
(
pd
%
cdom
))
DEALLOCATE
(
pd
%
cdom
)
IF
(
ALLOCATED
(
pd
%
cdomvz
))
DEALLOCATE
(
pd
%
cdomvz
)
IF
(
ALLOCATED
(
pd
%
cdomvxy
))
DEALLOCATE
(
pd
%
cdomvxy
)
IF
(
ALLOCATED
(
pd
%
mmpMat
))
DEALLOCATE
(
pd
%
mmpMat
)
ALLOCATE
(
pd
%
pw
(
ng3
,
jsp
),
stat
=
err
(
1
))
ALLOCATE
(
pd
%
mt
(
jmtd
,
0
:
nlhd
,
ntype
,
jsp
),
stat
=
err
(
2
))
ALLOCATE
(
pd
%
vacz
(
nmzd
,
2
,
MERGE
(
4
,
jsp
,
nocoExtraDim
)),
stat
=
err
(
3
))
ALLOCATE
(
pd
%
vacxy
(
nmzxyd
,
n2d
-1
,
2
,
jsp
),
stat
=
err
(
4
))
IF
(
l_noco
)
THEN
ALLOCATE
(
pd
%
cdom
(
ng3
))
ALLOCATE
(
pd
%
cdomvz
(
nmzd
,
2
))
ALLOCATE
(
pd
%
cdomvxy
(
nmzxyd
,
n2d
-1
,
2
))
ELSE
ALLOCATE
(
pd
%
cdom
(
1
))
ALLOCATE
(
pd
%
cdomvz
(
1
,
1
),
pd
%
cdomvxy
(
1
,
1
,
1
))
END
IF
ALLOCATE
(
pd
%
mmpMat
(
-
lmaxU_const
:
lmaxU_const
,
-
lmaxU_const
:
lmaxU_const
,
MAX
(
1
,
n_u
),
jsp
))
...
...
@@ -1010,10 +1002,8 @@ CONTAINS
IF
(
ANY
(
err
>
0
))
CALL
judft_error
(
"Not enough memory allocating potential or density"
)
pd
%
pw
=
CMPLX
(
0.0
,
0.0
)
pd
%
mt
=
0.0
IF
(
PRESENT
(
nmzd
))
THEN
pd
%
vacz
=
0.0
pd
%
vacxy
=
CMPLX
(
0.0
,
0.0
)
ENDIF
pd
%
vacz
=
0.0
pd
%
vacxy
=
CMPLX
(
0.0
,
0.0
)
pd
%
cdom
=
CMPLX
(
0.0
,
0.0
)
pd
%
cdomvz
=
CMPLX
(
0.0
,
0.0
)
pd
%
cdomvxy
=
CMPLX
(
0.0
,
0.0
)
...
...
main/fleur.F90
View file @
c10ab08b
...
...
@@ -193,7 +193,7 @@ CONTAINS
! Initialize potentials (start)
CALL
vTot
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
oneD
,
DIMENSION
%
jspd
,
noco
%
l_noco
,
POTDEN_TYPE_POTTOT
)
CALL
vCoul
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
oneD
,
DIMENSION
%
jspd
,
noco
%
l_noco
,
POTDEN_TYPE_POTCOUL
)
CALL
vx
%
init
(
stars
%
ng3
,
atoms
%
jmtd
,
sphhar
%
nlhd
,
atoms
%
ntype
,
atoms
%
n_u
,
noco
%
l_noco
,
DIMENSION
%
jspd
,
.FALSE.
,
POTDEN_TYPE_POTX
)
CALL
vx
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
oneD
,
DIMENSION
%
jspd
,
.FALSE.
,
POTDEN_TYPE_POTCOUL
)
CALL
vTemp
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
oneD
,
DIMENSION
%
jspd
,
noco
%
l_noco
,
POTDEN_TYPE_POTTOT
)
! Initialize potentials (end)
...
...
main/mix.F90
View file @
c10ab08b
...
...
@@ -160,6 +160,15 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
intfac
,
vacfac
,
outDen
,
nmap
,
nmaph
,
mapmt
,
mapvac
,
mapvac2
,
fsm
)
!store fsm - sm the difference on fsm
diffDen
%
mt
=
outDen
%
mt
-
inDen
%
mt
diffDen
%
pw
=
outDen
%
pw
-
inDen
%
pw
diffDen
%
vacz
=
outDen
%
vacz
-
inDen
%
vacz
diffDen
%
vacxy
=
outDen
%
vacxy
-
inDen
%
vacxy
diffDen
%
cdom
=
outDen
%
cdom
-
inDen
%
cdom
diffDen
%
cdomvz
=
outDen
%
cdomvz
-
inDen
%
cdomvz
diffDen
%
cdomvxy
=
outDen
%
cdomvxy
-
inDen
%
cdomvxy
diffDen
%
mmpMat
=
outDen
%
mmpMat
-
inDen
%
mmpMat
DO
imap
=
1
,
nmap
fsm
(
imap
)
=
fsm
(
imap
)
-
sm
(
imap
)
END
DO
...
...
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