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fleur
fleur
Commits
e7935c2f
Commit
e7935c2f
authored
May 03, 2017
by
Daniel Wortmann
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Move inp_new.xml to inp.xml automatically, change and delete some files
parent
86901f0e
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5 deletions
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-5
main/fleur.F90
main/fleur.F90
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main/fleur.F90
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e7935c2f
...
...
@@ -822,11 +822,8 @@
CALL
system
(
'rm -f broyd*'
)
END
IF
!+fo
INQUIRE
(
file
=
'inp_new'
,
exist
=
l_endit
)
IF
(
.NOT.
l_endit
)
INQUIRE
(
file
=
'inp_new.xml'
,
exist
=
l_endit
)
IF
(
l_endit
)
THEN
CALL
juDFT_end
(
" GEO new inp created ! "
,
mpi
%
irank
)
END
IF
call
priv_geo_end
(
mpi
)
!-fo
IF
(
hybrid
%
l_calhf
)
ithf
=
ithf
+
1
IF
(
xcpot
%
icorr
==
icorr_hf
.OR.
xcpot
%
icorr
==
icorr_pbe0
.OR.
&
...
...
@@ -847,5 +844,40 @@
IF
(
mpi
%
irank
.EQ.
0
)
CALL
closeXMLElement
(
'scfLoop'
)
CALL
juDFT_end
(
"all done"
,
mpi
%
irank
)
contains
subroutine
priv_geo_end
(
mpi
)
LOGICAL
::
l_exist
!Check if a new input was generated
INQUIRE
(
file
=
'inp_new'
,
exist
=
l_exist
)
IF
(
l_exist
)
THEN
CALL
juDFT_end
(
" GEO new inp created ! "
,
mpi
%
irank
)
END
IF
!check for inp.xml
INQUIRE
(
file
=
'inp_new.xml'
,
exist
=
l_exit
)
IF
(
.NOT.
l_exist
)
return
IF
(
mpi
%
irank
==
0
)
then
CALL
system
(
'mv inp.xml inp_old.xml'
)
CALL
system
(
'mv inp_new.xml inp.xml'
)
INQUIRE
(
file
=
'qfix'
,
exist
=
l_exist
)
IF
(
l_exist
)
THEN
OPEN
(
2
,
file
=
'qfix'
)
WRITE
(
2
,
*
)
"F"
CLOSE
(
2
)
print
*
,
"qfix set to F"
ENDIF
INQUIRE
(
file
=
'broyd'
,
exist
=
l_exist
)
IF
(
l_exist
)
THEN
CALL
system
(
'rm broyd'
)
print
*
,
"broyd file deleted"
ENDIF
INQUIRE
(
file
=
'broyd.7'
,
exist
=
l_exist
)
IF
(
l_exist
)
THEN
CALL
system
(
'rm broyd.7'
)
print
*
,
"broyd.7 file deleted"
ENDIF
ENDIF
CALL
juDFT_end
(
" GEO new inp.xml created ! "
,
mpi
%
irank
)
end
subroutine
priv_geo_end
END
SUBROUTINE
END
MODULE
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