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fleur
fleur
Commits
48f15b16
Commit
48f15b16
authored
Feb 08, 2018
by
Uliana Alekseeva
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Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop
parents
bdfa3789
36c90286
Changes
6
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6 changed files
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32 additions
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12 deletions
+32
-12
io/writeOutParameters.f90
io/writeOutParameters.f90
+4
-0
io/xmlOutput.F90
io/xmlOutput.F90
+18
-1
main/mix.F90
main/mix.F90
+7
-7
tests/tests/inpgen/Si_full_para/test.run1
tests/tests/inpgen/Si_full_para/test.run1
+1
-1
tests/tests/inpgen/Si_plain/test.run1
tests/tests/inpgen/Si_plain/test.run1
+1
-2
tests/tests/inpgen/Si_plain_explicit/test.run1
tests/tests/inpgen/Si_plain_explicit/test.run1
+1
-1
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io/writeOutParameters.f90
View file @
48f15b16
...
...
@@ -53,6 +53,10 @@ SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
CALL
writeXMLElementFormPoly
(
'density'
,(/
'ng3'
,
'ng2'
/),&
attributes
(:
2
),
reshape
((/
7
,
6
,
8
,
8
/),(/
2
,
2
/)))
WRITE
(
attributes
(
1
),
'(i0)'
)
dimension
%
neigd
CALL
writeXMLElementFormPoly
(
'bands'
,(/
'numbands'
/),&
attributes
(:
1
),
reshape
((/
9
,
8
/),(/
1
,
2
/)))
CALL
closeXMLElement
(
'numericalParameters'
)
END
SUBROUTINE
writeOutParameters
...
...
io/xmlOutput.F90
View file @
48f15b16
...
...
@@ -48,6 +48,7 @@ MODULE m_xmlOutput
USE
m_constants
USE
m_utility
USE
m_compile_descr
!$ use omp_lib
IMPLICIT
NONE
...
...
@@ -56,6 +57,7 @@ MODULE m_xmlOutput
INTEGER
::
err
,
isize
#endif
INTEGER
::
numFlags
INTEGER
::
nOMPThreads
CHARACTER
(
LEN
=
8
)
::
date
CHARACTER
(
LEN
=
10
)
::
time
CHARACTER
(
LEN
=
10
)
::
zone
...
...
@@ -66,6 +68,7 @@ MODULE m_xmlOutput
CHARACTER
(
LEN
=
20
)
::
structureSpecifiers
(
11
)
CHARACTER
(
LEN
=
50
)
::
gitdesc
,
githash
,
gitbranch
,
compile_date
,
compile_user
,
compile_host
CHARACTER
(
LEN
=
50
)
::
compile_flags
,
link_flags
CHARACTER
(
LEN
=
20
)
::
attributes
(
7
)
maxNumElements
=
10
ALLOCATE
(
elementList
(
maxNumElements
))
...
...
@@ -104,10 +107,24 @@ MODULE m_xmlOutput
CALL
writeXMLElementNoAttributes
(
'additionalCompilerFlags'
,
flags
(
1
:
numFlags
))
END
IF
CALL
closeXMLElement
(
'programVersion'
)
CALL
openXMLElementNoAttributes
(
'parallelSetup'
)
nOMPThreads
=
-1
!$ nOMPThreads=omp_get_max_threads()
IF
(
nOMPThreads
.NE.
-1
)
THEN
WRITE
(
attributes
(
1
),
'(i0)'
)
nOMPThreads
CALL
writeXMLElementFormPoly
(
'openMP'
,(/
'ompThreads'
/),&
attributes
(:
1
),
reshape
((/
10
,
8
/),(/
1
,
2
/)))
END
IF
#ifdef CPP_MPI
CALL
MPI_COMM_SIZE
(
MPI_COMM_WORLD
,
isize
,
err
)
CALL
writeXMLElementPoly
(
'parallelizationParameters'
,(/
'mpiPEs'
/),(/
isize
/))
WRITE
(
attributes
(
1
),
'(i0)'
)
isize
CALL
writeXMLElementFormPoly
(
'mpi'
,(/
'mpiProcesses'
/),&
attributes
(:
1
),
reshape
((/
13
,
8
/),(/
1
,
2
/)))
#endif
CALL
closeXMLElement
(
'parallelSetup'
)
CALL
writeXMLElement
(
'startDateAndTime'
,(/
'date'
,
'time'
,
'zone'
/),(/
dateString
,
timeString
,
zone
/))
END
SUBROUTINE
startXMLOutput
...
...
main/mix.F90
View file @
48f15b16
...
...
@@ -160,17 +160,17 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
IF
(
input
%
imix
.EQ.
0
)
THEN
CALL
stmix
(
atoms
,
input
,
noco
,
nmap
,
nmaph
,
fsm
,
sm
)
ELSE
!
CALL broyden(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
!
hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm)
CALL
broyden
(
cell
,
stars
,
atoms
,
vacuum
,
sphhar
,
input
,
noco
,
oneD
,
sym
,&
hybrid
,
mmap
,
nmaph
,
mapmt
,
mapvac2
,
nmap
,
fsm
,
sm
)
! Replace the broyden call above by the commented metric and broyden2 calls
! below to switch on the continuous restart of the Broyden method.
! Apply metric w to sm and store in smMet: w |sm>
CALL
metric
(
cell
,
atoms
,
vacuum
,
sphhar
,
input
,
noco
,
stars
,
sym
,
oneD
,&
mmap
,
nmaph
,
mapmt
,
mapvac2
,
sm
,
smMet
,
l_pot
)
CALL
broyden2
(
cell
,
stars
,
atoms
,
vacuum
,
sphhar
,
input
,
noco
,
oneD
,
sym
,&
hybrid
,
mmap
,
nmaph
,
mapmt
,
mapvac2
,
nmap
,
fsm
,
sm
,
fmMet
,
smMet
)
!
CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
!
mmap,nmaph,mapmt,mapvac2,sm,smMet,l_pot)
!
!
CALL broyden2(cell,stars,atoms,vacuum,sphhar,input,noco,oneD,sym,&
!
hybrid,mmap,nmaph,mapmt,mapvac2,nmap,fsm,sm,fmMet,smMet)
END
IF
!initiatlize mixed density and extract it with brysh2 call
...
...
tests/tests/inpgen/Si_full_para/test.run1
View file @
48f15b16
...
...
@@ -3,7 +3,7 @@
jt::copyfile("files/inp_Si_para",$workdir);
#jt::testrun("$executable < inp_Si_para",$workdir);
jt::testrun("$executable -explicit < inp_Si_para
&
>outshell ; cat outshell",$workdir);
jt::testrun("$executable -explicit < inp_Si_para
2>&1
>outshell ; cat outshell",$workdir);
$result=jt::test_grep_error("$workdir/outshell");
#now test output
...
...
tests/tests/inpgen/Si_plain/test.run1
View file @
48f15b16
...
...
@@ -2,8 +2,7 @@
jt::copyfile("files/inp_Si_plain",$workdir);
#jt::testrun("$executable < inp_Si_plain &> outshell | cat outshell",$workdir);
jt::testrun("$executable < inp_Si_plain &>outshell ; cat outshell",$workdir);
jt::testrun("$executable < inp_Si_plain 2>&1 >outshell ;cat outshell",$workdir);
$result=jt::test_grep_error("$workdir/outshell");
...
...
tests/tests/inpgen/Si_plain_explicit/test.run1
View file @
48f15b16
...
...
@@ -2,7 +2,7 @@
jt::copyfile("files/inp_Si_plain",$workdir);
jt::testrun("$executable -explicit < inp_Si_plain
&
>outshell ; cat outshell",$workdir);
jt::testrun("$executable -explicit < inp_Si_plain
2>&1
>outshell ; cat outshell",$workdir);
# test for errors and warnings
$result=jt::test_grep_error("$workdir/outshell");
...
...
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