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fleur
fleur
Commits
165a8eae
Commit
165a8eae
authored
Mar 03, 2017
by
Gregor Michalicek
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Fixed bugs in cdn.hdf and pot.hdf
The bugs affected film calculations.
parent
0ccc47ef
Changes
2
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2 changed files
with
32 additions
and
4 deletions
+32
-4
io/cdn_io.F90
io/cdn_io.F90
+16
-1
io/pot_io.F90
io/pot_io.F90
+16
-3
No files found.
io/cdn_io.F90
View file @
165a8eae
...
...
@@ -345,9 +345,24 @@ MODULE m_cdn_io
END
IF
END
IF
ALLOCATE
(
fzxyTemp
(
vacuum
%
nmzxyd
,
stars
%
ng2
-1
,
2
,
input
%
jspins
))
ALLOCATE
(
fzTemp
(
vacuum
%
nmzd
,
2
,
input
%
jspins
))
fzTemp
(:,:,:)
=
fz
(:,:,:)
fzxyTemp
(:,:,:,:)
=
fzxy
(:,:,:,:)
IF
(
vacuum
%
nvac
.EQ.
1
)
THEN
fzTemp
(:,
2
,:)
=
fzTemp
(:,
1
,:)
IF
(
sym
%
invs
)
THEN
fzxyTemp
(:,:,
2
,:)
=
CONJG
(
fzxyTemp
(:,:,
1
,:))
ELSE
fzxyTemp
(:,:,
2
,:)
=
fzxyTemp
(:,:,
1
,:)
END
IF
END
IF
CALL
writeDensityHDF
(
input
,
fileID
,
archiveName
,
densityType
,
previousDensityIndex
,&
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,&
fermiEnergy
,
l_qfix
,
iter
+
relCdnIndex
,
fr
,
fpw
,
fz
,
fzxy
,
cdom
,
cdomvz
,
cdomvxy
)
fermiEnergy
,
l_qfix
,
iter
+
relCdnIndex
,
fr
,
fpw
,
fzTemp
,
fzxyTemp
,
cdom
,
cdomvz
,
cdomvxy
)
DEALLOCATE
(
fzTemp
,
fzxyTemp
)
IF
(
l_storeIndices
)
THEN
CALL
writeCDNHeaderData
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,&
...
...
io/pot_io.F90
View file @
165a8eae
...
...
@@ -58,7 +58,7 @@ MODULE m_pot_io
REAL
,
INTENT
(
OUT
)
::
fr
(
atoms
%
jmtd
,
0
:
sphhar
%
nlhd
,
atoms
%
ntype
,
input
%
jspins
),
fz
(
vacuum
%
nmzd
,
2
,
input
%
jspins
)
! local variables
INTEGER
::
mode
,
iUnit
INTEGER
::
mode
,
iUnit
,
i
,
j
,
k
,
l
LOGICAL
::
l_exist
CHARACTER
(
len
=
30
)
::
filename
...
...
@@ -150,8 +150,8 @@ MODULE m_pot_io
CALL
loddop
(
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
sym
,&
iUnit
,
iter
,
fr
,
fpw
,
fz
,
fzxy
)
CLOSE
(
iUnit
)
CLOSE
(
iUnit
)
END
IF
END
SUBROUTINE
readPotential
...
...
@@ -188,6 +188,9 @@ MODULE m_pot_io
INTEGER
::
potentialType
CHARACTER
(
LEN
=
30
)
::
archiveName
REAL
::
fzTemp
(
vacuum
%
nmzd
,
2
,
input
%
jspins
)
COMPLEX
::
fzxyTemp
(
vacuum
%
nmzxyd
,
stars
%
ng2
-1
,
2
,
input
%
jspins
)
CALL
getMode
(
mode
)
IF
(
mode
.EQ.
POT_HDF5_MODE
)
THEN
...
...
@@ -224,9 +227,19 @@ MODULE m_pot_io
potentialType
=
POTENTIAL_TYPE_IN_const
fzTemp
(:,:,:)
=
fz
(:,:,:)
fzxyTemp
(:,:,:,:)
=
fzxy
(:,:,:,:)
IF
(
vacuum
%
nvac
.EQ.
1
)
THEN
fzTemp
(:,
2
,:)
=
fzTemp
(:,
1
,:)
IF
(
sym
%
invs
)
THEN
fzxyTemp
(:,:,
2
,:)
=
CONJG
(
fzxyTemp
(:,:,
1
,:))
ELSE
fzxyTemp
(:,:,
2
,:)
=
fzxyTemp
(:,:,
1
,:)
END
IF
END
IF
CALL
writePotentialHDF
(
input
,
fileID
,
archiveName
,
potentialType
,&
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,&
iter
,
fr
,
fpw
,
fz
,
fzxy
)
iter
,
fr
,
fpw
,
fz
Temp
,
fzxyTemp
)
IF
(
l_storeIndices
)
THEN
CALL
writePOTHeaderData
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,&
...
...
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