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fleur
fleur
Commits
600d2bb4
Commit
600d2bb4
authored
Jul 03, 2017
by
Gregor Michalicek
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Added missing initialization of sym%invs and sym%zrfs in r_inpXML if sym.out file is present
parent
fdaced32
Changes
1
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14 additions
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1 deletion
+14
-1
io/r_inpXML.F90
io/r_inpXML.F90
+14
-1
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io/r_inpXML.F90
View file @
600d2bb4
...
...
@@ -142,7 +142,7 @@ SUBROUTINE r_inpXML(&
REAL
::
speciesXMLCoreOccs
(
2
,
29
)
LOGICAL
::
speciesXMLPrintCoreStates
(
29
)
INTEGER
::
iType
,
iLO
,
iSpecies
,
lNumCount
,
nNumCount
,
iLLO
,
jsp
,
j
,
l
INTEGER
::
iType
,
iLO
,
iSpecies
,
lNumCount
,
nNumCount
,
iLLO
,
jsp
,
j
,
l
,
absSum
INTEGER
::
numberNodes
,
nodeSum
,
numSpecies
,
n2spg
,
n1
,
n2
,
ikpt
,
iqpt
INTEGER
::
atomicNumber
,
coreStates
,
gridPoints
,
lmax
,
lnonsphr
,
lmaxAPW
INTEGER
::
latticeDef
,
symmetryDef
,
nop48
,
firstAtomOfType
,
errorStatus
...
...
@@ -936,14 +936,27 @@ SUBROUTINE r_inpXML(&
END
IF
ALLOCATE
(
sym
%
tau
(
3
,
sym
%
nop
))
sym
%
invs
=
.FALSE.
sym
%
zrfs
=
.FALSE.
DO
k
=
1
,
sym
%
nop
absSum
=
0
DO
i
=
1
,
3
DO
j
=
1
,
3
sym
%
mrot
(
j
,
i
,
k
)
=
mrotTemp
(
j
,
i
,
k
)
absSum
=
absSum
+
ABS
(
sym
%
mrot
(
j
,
i
,
k
))
END
DO
sym
%
tau
(
i
,
k
)
=
tauTemp
(
i
,
k
)
END
DO
IF
(
absSum
.EQ.
3
)
THEN
IF
(
ALL
(
sym
%
tau
(:,
k
)
.EQ.
0.0
))
THEN
IF
((
sym
%
mrot
(
1
,
1
,
k
)
.EQ.
-1
)
.AND.
(
sym
%
mrot
(
2
,
2
,
k
)
.EQ.
-1
)
.AND.
(
sym
%
mrot
(
3
,
3
,
k
)
.EQ.
-1
))
sym
%
invs
=
.TRUE.
IF
((
sym
%
mrot
(
1
,
1
,
k
)
.EQ.
1
)
.AND.
(
sym
%
mrot
(
2
,
2
,
k
)
.EQ.
1
)
.AND.
(
sym
%
mrot
(
3
,
3
,
k
)
.EQ.
-1
))
sym
%
zrfs
=
.TRUE.
END
IF
END
IF
END
DO
sym
%
invs2
=
sym
%
invs
.AND.
sym
%
zrfs
END
IF
xPathA
=
'/fleurInput/cell/symmetryOperations'
...
...
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