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fleur
fleur
Commits
d0da8ed5
Commit
d0da8ed5
authored
Jun 15, 2016
by
Gregor Michalicek
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Write out overall iteration number to out.xml
parent
8ccc8c30
Changes
3
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3 changed files
with
20 additions
and
4 deletions
+20
-4
eigen/eigen.F90
eigen/eigen.F90
+3
-0
io/xmlOutput.F90
io/xmlOutput.F90
+11
-1
main/fleur.F90
main/fleur.F90
+6
-3
No files found.
eigen/eigen.F90
View file @
d0da8ed5
...
...
@@ -43,6 +43,7 @@ CONTAINS
#ifdef CPP_MPI
USE
m_mpimakegroups
#endif
USE
m_xmlOutput
IMPLICIT
NONE
TYPE
(
t_results
),
INTENT
(
INOUT
)::
results
...
...
@@ -242,6 +243,8 @@ CONTAINS
999
CONTINUE
CALL
loddop
(
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
sym
,
nu
,
iter
,
vr
,
vpw
,
vz
,
vzxy
)
CLOSE
(
nu
)
IF
(
mpi
%
irank
.EQ.
0
)
CALL
openXMLElementFormPoly
(
'iteration'
,(/
'numberForCurrentRun'
,
'overallNumber '
/),(/
it
,
iter
/),&
reshape
((/
19
,
13
,
5
,
5
/),(/
2
,
2
/)))
!
! some modifications for gw-calculations
...
...
io/xmlOutput.F90
View file @
d0da8ed5
...
...
@@ -24,7 +24,7 @@ MODULE m_xmlOutput
PUBLIC
openXMLElementFormPoly
,
openXMLElementPoly
PUBLIC
openXMLElementForm
,
openXMLElement
PUBLIC
openXMLElementNoAttributes
,
closeXMLElement
PUBLIC
getXMLOutputUnitNumber
PUBLIC
getXMLOutputUnitNumber
,
isCurrentXMLElement
CONTAINS
...
...
@@ -486,4 +486,14 @@ MODULE m_xmlOutput
END
SUBROUTINE
closeXMLElement
LOGICAL
FUNCTION
isCurrentXMLElement
(
elementName
)
IMPLICIT
NONE
CHARACTER
(
LEN
=*
),
INTENT
(
IN
)
::
elementName
isCurrentXMLElement
=
(
TRIM
(
ADJUSTL
(
elementList
(
currentElementIndex
)))
.EQ.
TRIM
(
ADJUSTL
(
elementName
)))
END
FUNCTION
isCurrentXMLElement
END
MODULE
m_xmlOutput
main/fleur.F90
View file @
d0da8ed5
...
...
@@ -245,7 +245,6 @@
IF
(
mpi
%
irank
.EQ.
0
)
CALL
openXMLElementNoAttributes
(
'scfLoop'
)
DO
80
WHILE
(
l_cont
)
it
=
it
+
1
IF
(
mpi
%
irank
.EQ.
0
)
CALL
openXMLElementPoly
(
'iteration'
,(/
'number'
/),(/
it
/))
!+t3e
IF
(
input
%
alpha
.LT.
10.0
)
THEN
!
...
...
@@ -667,7 +666,9 @@
ENDIF
ENDDO
!qcount
IF
(
stop80
)
THEN
IF
(
mpi
%
irank
.EQ.
0
)
CALL
closeXMLElement
(
'iteration'
)
IF
((
mpi
%
irank
.EQ.
0
)
.AND.
(
isCurrentXMLElement
(
"iteration"
)))
THEN
CALL
closeXMLElement
(
'iteration'
)
END
IF
EXIT
! it
ENDIF
...
...
@@ -861,7 +862,9 @@
END
IF
CALL
writeTimesXML
()
CALL
resetIterationDependentTimers
()
IF
(
mpi
%
irank
.EQ.
0
)
CALL
closeXMLElement
(
'iteration'
)
IF
((
mpi
%
irank
.EQ.
0
)
.AND.
(
isCurrentXMLElement
(
"iteration"
)))
THEN
CALL
closeXMLElement
(
'iteration'
)
END
IF
80
CONTINUE
IF
(
mpi
%
irank
.EQ.
0
)
CALL
closeXMLElement
(
'scfLoop'
)
CALL
juDFT_end
(
"all done"
,
mpi
%
irank
)
...
...
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