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fleur
fleur
Commits
f12cb850
Commit
f12cb850
authored
Mar 01, 2017
by
Daniel Wortmann
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Merge branch 'develop' of fleur-git:fleur into develop
parents
0e656b09
8821099a
Changes
16
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16 changed files
with
613 additions
and
106 deletions
+613
-106
eigen/hsmt_nonsph_GPU.F90
eigen/hsmt_nonsph_GPU.F90
+353
-0
io/cdn_io.F90
io/cdn_io.F90
+103
-19
io/cdnpot_io_hdf.F90
io/cdnpot_io_hdf.F90
+105
-16
juDFT/args.F90
juDFT/args.F90
+1
-1
juDFT/hdf_tools_rw.F90
juDFT/hdf_tools_rw.F90
+36
-50
main/fleur_init.F90
main/fleur_init.F90
+5
-0
tests/tests/Bi2Te3/test.run1
tests/tests/Bi2Te3/test.run1
+1
-2
tests/tests/CuBand/test.run1
tests/tests/CuBand/test.run1
+1
-2
tests/tests/CuBulk/test.run1
tests/tests/CuBulk/test.run1
+1
-2
tests/tests/CuDOS/test.run1
tests/tests/CuDOS/test.run1
+1
-2
tests/tests/Fe_1l_SOC/test.run1
tests/tests/Fe_1l_SOC/test.run1
+1
-2
tests/tests/Fe_bct/test.run1
tests/tests/Fe_bct/test.run1
+1
-2
tests/tests/Fe_bct_LO/test.run1
tests/tests/Fe_bct_LO/test.run1
+1
-2
tests/tests/Fe_bct_SOC/test.run1
tests/tests/Fe_bct_SOC/test.run1
+1
-2
tests/tests/Fe_fcc/test.run1
tests/tests/Fe_fcc/test.run1
+1
-2
tests/tests/PTO-SOC/test.run1
tests/tests/PTO-SOC/test.run1
+1
-2
No files found.
eigen/hsmt_nonsph_GPU.F90
0 → 100644
View file @
f12cb850
This diff is collapsed.
Click to expand it.
io/cdn_io.F90
View file @
f12cb850
...
...
@@ -28,6 +28,7 @@ MODULE m_cdn_io
PUBLIC
readDensity
,
writeDensity
PUBLIC
isDensityFilePresent
,
isCoreDensityPresent
PUBLIC
readCoreDensity
,
writeCoreDensity
PUBLIC
setStartingDensity
PUBLIC
CDN_INPUT_DEN_const
,
CDN_OUTPUT_DEN_const
PUBLIC
CDN_ARCHIVE_TYPE_CDN1_const
,
CDN_ARCHIVE_TYPE_NOCO_const
PUBLIC
CDN_ARCHIVE_TYPE_CDN_const
...
...
@@ -76,8 +77,9 @@ MODULE m_cdn_io
INTEGER
(
HID_T
)
::
fileID
#endif
INTEGER
::
currentStarsIndex
,
currentLatharmsIndex
INTEGER
::
currentStructureIndex
,
currentDensityIndex
INTEGER
::
lastDensityIndex
,
densityType
INTEGER
::
currentStructureIndex
INTEGER
::
readDensityIndex
,
lastDensityIndex
INTEGER
::
previousDensityIndex
,
densityType
CHARACTER
(
LEN
=
30
)
::
archiveName
TYPE
(
t_cell
)
::
cellTemp
...
...
@@ -91,14 +93,13 @@ MODULE m_cdn_io
INQUIRE
(
FILE
=
'cdn.hdf'
,
EXIST
=
l_exist
)
IF
(
l_exist
)
THEN
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,
currentDensityIndex
)
currentDensityIndex
=
currentDensityIndex
+
relCdnIndex
! This is actually wrong. I should go back step by step.
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,&
readDensityIndex
,
lastDensityIndex
)
IF
(
archiveType
.EQ.
CDN_ARCHIVE_TYPE_CDN_const
)
THEN
archiveName
=
'cdn'
ELSE
WRITE
(
archiveName
,
'(a,i0)'
)
'/cdn-'
,
current
DensityIndex
WRITE
(
archiveName
,
'(a,i0)'
)
'/cdn-'
,
read
DensityIndex
END
IF
SELECT
CASE
(
inOrOutCDN
)
...
...
@@ -123,7 +124,8 @@ MODULE m_cdn_io
END
IF
IF
(
l_exist
)
THEN
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,
currentDensityIndex
)
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,&
readDensityIndex
,
lastDensityIndex
)
CALL
readDensityHDF
(
fileID
,
archiveName
,
densityType
,&
iter
,
fr
,
fpw
,
fz
,
fzxy
,
cdom
,
cdomvz
,
cdomvxy
)
...
...
@@ -260,15 +262,19 @@ MODULE m_cdn_io
INTEGER
(
HID_T
)
::
fileID
#endif
INTEGER
::
currentStarsIndex
,
currentLatharmsIndex
INTEGER
::
currentStructureIndex
,
currentDensityIndex
INTEGER
::
lastDensityIndex
,
densityType
INTEGER
::
currentStructureIndex
INTEGER
::
readDensityIndex
,
writeDensityIndex
,
lastDensityIndex
INTEGER
::
previousDensityIndex
,
densityType
INTEGER
::
starsIndexTemp
,
latharmsIndexTemp
,
structureIndexTemp
INTEGER
::
jspinsTemp
CHARACTER
(
LEN
=
30
)
::
archiveName
CALL
getMode
(
mode
)
IF
(
mode
.EQ.
CDN_HDF5_MODE
)
THEN
#ifdef CPP_HDF
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,
currentDensityIndex
)
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,&
readDensityIndex
,
lastDensityIndex
)
l_storeIndices
=
.FALSE.
IF
(
currentStarsIndex
.EQ.
0
)
THEN
...
...
@@ -286,9 +292,12 @@ MODULE m_cdn_io
l_storeIndices
=
.TRUE.
CALL
writeStructureHDF
(
fileID
,
input
,
atoms
,
cell
,
vacuum
,
oneD
,
currentStructureIndex
)
END
IF
lastDensityIndex
=
currentDensityIndex
previousDensityIndex
=
readDensityIndex
writeDensityIndex
=
readDensityIndex
IF
(
relCdnIndex
.NE.
0
)
THEN
currentDensityIndex
=
currentDensityIndex
+
relCdnIndex
writeDensityIndex
=
lastDensityIndex
+
relCdnIndex
lastDensityIndex
=
writeDensityIndex
readDensityIndex
=
writeDensityIndex
l_storeIndices
=
.TRUE.
END
IF
...
...
@@ -296,7 +305,7 @@ MODULE m_cdn_io
IF
(
archiveType
.EQ.
CDN_ARCHIVE_TYPE_CDN_const
)
THEN
archiveName
=
'cdn'
ELSE
WRITE
(
archiveName
,
'(a,i0)'
)
'/cdn-'
,
current
DensityIndex
WRITE
(
archiveName
,
'(a,i0)'
)
'/cdn-'
,
write
DensityIndex
END
IF
densityType
=
0
...
...
@@ -318,13 +327,22 @@ MODULE m_cdn_io
CALL
juDFT_error
(
"Invalid inOrOutCDN selected."
,
calledby
=
"writeDensity"
)
END
SELECT
CALL
writeDensityHDF
(
input
,
fileID
,
archiveName
,
densityType
,
lastDensityIndex
,&
IF
(
relCdnIndex
.EQ.
0
)
THEN
l_exist
=
isDensityEntryPresentHDF
(
fileID
,
archiveName
,
DENSITY_TYPE_UNDEFINED_const
)
IF
(
l_exist
)
THEN
CALL
peekDensityEntryHDF
(
fileID
,
archiveName
,
DENSITY_TYPE_UNDEFINED_const
,&
iterTemp
,
starsIndexTemp
,
latharmsIndexTemp
,
structureIndexTemp
,&
previousDensityIndex
,
jspinsTemp
)
END
IF
END
IF
CALL
writeDensityHDF
(
input
,
fileID
,
archiveName
,
densityType
,
previousDensityIndex
,&
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,&
iter
+
relCdnIndex
,
fr
,
fpw
,
fz
,
fzxy
,
cdom
,
cdomvz
,
cdomvxy
)
IF
(
l_storeIndices
)
THEN
CALL
writeHeaderData
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,&
currentStructureIndex
,
curren
tDensityIndex
)
currentStructureIndex
,
readDensityIndex
,
las
tDensityIndex
)
END
IF
CALL
closeCDN_HDF
(
fileID
)
...
...
@@ -485,7 +503,8 @@ MODULE m_cdn_io
INTEGER
(
HID_T
)
::
fileID
#endif
INTEGER
::
currentStarsIndex
,
currentLatharmsIndex
INTEGER
::
currentStructureIndex
,
currentDensityIndex
INTEGER
::
currentStructureIndex
INTEGER
::
readDensityIndex
,
lastDensityIndex
CALL
getMode
(
mode
)
...
...
@@ -493,7 +512,8 @@ MODULE m_cdn_io
#ifdef CPP_HDF
l_exist
=
isCoreDensityPresentHDF
()
IF
(
l_exist
)
THEN
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,
currentDensityIndex
)
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,&
readDensityIndex
,
lastDensityIndex
)
CALL
readCoreDensityHDF
(
fileID
,
input
,
atoms
,
dimension
,
rhcs
,
tecs
,
qints
)
CALL
closeCDN_HDF
(
fileID
)
RETURN
...
...
@@ -554,13 +574,15 @@ MODULE m_cdn_io
INTEGER
(
HID_T
)
::
fileID
#endif
INTEGER
::
currentStarsIndex
,
currentLatharmsIndex
INTEGER
::
currentStructureIndex
,
currentDensityIndex
INTEGER
::
currentStructureIndex
INTEGER
::
readDensityIndex
,
lastDensityIndex
CALL
getMode
(
mode
)
IF
(
mode
.EQ.
CDN_HDF5_MODE
)
THEN
#ifdef CPP_HDF
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,
currentDensityIndex
)
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,&
readDensityIndex
,
lastDensityIndex
)
CALL
writeCoreDensityHDF
(
fileID
,
input
,
atoms
,
dimension
,
rhcs
,
tecs
,
qints
)
CALL
closeCDN_HDF
(
fileID
)
#endif
...
...
@@ -582,6 +604,68 @@ MODULE m_cdn_io
END
SUBROUTINE
writeCoreDensity
SUBROUTINE
setStartingDensity
(
l_noco
)
LOGICAL
,
INTENT
(
IN
)
::
l_noco
#ifdef CPP_HDF
INTEGER
(
HID_T
)
::
fileID
#endif
INTEGER
::
currentStarsIndex
,
currentLatharmsIndex
INTEGER
::
currentStructureIndex
INTEGER
::
readDensityIndex
,
lastDensityIndex
INTEGER
::
sdIndex
,
ioStatus
,
mode
INTEGER
::
densityType
CHARACTER
(
LEN
=
20
)
::
numberString
CHARACTER
(
LEN
=
30
)
::
archiveName
LOGICAL
::
l_exist
IF
(
.NOT.
juDFT_was_argument
(
"-sd"
))
THEN
RETURN
END
IF
numberString
=
juDFT_string_for_argument
(
"-sd"
)
IF
(
TRIM
(
ADJUSTL
(
numberString
))
.EQ.
''
)
THEN
CALL
juDFT_error
(
"No number for starting density set in command line."
,
calledby
=
"setStartingDensity"
)
END
IF
ioStatus
=
0
READ
(
numberString
,
'(i8)'
,
iostat
=
ioStatus
)
sdIndex
IF
(
ioStatus
.NE.
0
)
THEN
CALL
juDFT_error
(
"Could not convert starting density index string to number."
,
calledby
=
"setStartingDensity"
)
END
IF
WRITE
(
*
,
'(a,i0,a)'
)
'Using density '
,
sdIndex
,
' as starting density.'
CALL
getMode
(
mode
)
IF
(
mode
.EQ.
CDN_HDF5_MODE
)
THEN
#ifdef CPP_HDF
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,&
readDensityIndex
,
lastDensityIndex
)
densityType
=
DENSITY_TYPE_IN_const
IF
(
l_noco
)
THEN
densityType
=
DENSITY_TYPE_NOCO_IN_const
END
IF
archiveName
=
''
WRITE
(
archiveName
,
'(a,i0)'
)
'/cdn-'
,
sdIndex
l_exist
=
isDensityEntryPresentHDF
(
fileID
,
archiveName
,
densityType
)
IF
(
.NOT.
l_exist
)
THEN
WRITE
(
*
,
*
)
'archiveName: '
,
TRIM
(
ADJUSTL
(
archiveName
))
CALL
juDFT_error
(
"For selected starting density index no in-density is present."
,
calledby
=
"setStartingDensity"
)
END
IF
CALL
writeHeaderData
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,&
currentStructureIndex
,
sdIndex
,
lastDensityIndex
)
CALL
closeCDN_HDF
(
fileID
)
#endif
ELSE
IF
(
mode
.EQ.
CDN_STREAM_MODE
)
THEN
STOP
'CDN_STREAM_MODE not yet implemented!'
ELSE
WRITE
(
*
,
*
)
'Explicit setting of starting density in direct access mode'
WRITE
(
*
,
*
)
'not implemented.'
WRITE
(
*
,
*
)
''
WRITE
(
*
,
*
)
'Ignoring -sd command line argument.'
END
IF
END
SUBROUTINE
setStartingDensity
SUBROUTINE
getMode
(
mode
)
INTEGER
,
INTENT
(
OUT
)
::
mode
...
...
io/cdnpot_io_hdf.F90
View file @
f12cb850
This diff is collapsed.
Click to expand it.
juDFT/args.F90
View file @
f12cb850
...
...
@@ -31,7 +31,7 @@ CONTAINS
IF
(
ok
)
RETURN
!Test for environment variable as well
CALL
GET_ENVIRONMENT_VARIABLE
(
"juDFT"
,
str
,
status
=
i
)
IF
(
i
==
0
)
ok
=
INDEX
(
str
,
ADJUSTL
(
arg
)
)
>
0
IF
(
i
==
0
)
ok
=
INDEX
(
str
//
' '
,
TRIM
(
ADJUSTL
(
arg
))//
' '
)
>
0
END
FUNCTION
juDFT_was_argument
...
...
juDFT/hdf_tools_rw.F90
View file @
f12cb850
...
...
@@ -1642,32 +1642,30 @@
COMPLEX
(
rkind
),
INTENT
(
OUT
)
::
DATA
(:,:,:,:,:)
INTEGER
(
HID_T
),
INTENT
(
IN
),
OPTIONAL
::
trans
!locals
INTEGER
::
foffset
(
SIZE
(
start
))
REAL
,
ALLOCATABLE
::
a
(:,:,:,:,:),
b
(:,:,:,:,:)
ALLOCATE
(
A
(
SIZE
(
DATA
,
1
),
SIZE
(
DATA
,
2
),
SIZE
(
DATA
,
3
),
SIZE
(
DATA
,
4
)
&
&
,
SIZE
(
DATA
,
5
)),
B
(
SIZE
(
DATA
,
1
),
SIZE
(
DATA
,
2
),
SIZE
(
DATA
,
3
)
&
&
,
SIZE
(
DATA
,
4
),
SIZE
(
DATA
,
5
)))
INTEGER
::
foffset
(
SIZE
(
start
)),
fncount
(
SIZE
(
start
))
REAL
,
ALLOCATABLE
::
a
(:,:,:,:,:,:)
!
foffset
=
start
fncount
=
ncount
!DO 2 calls to read real values
WHERE
(
start
<
0
)
foffset
=
1
fncount
=
2
ENDWHERE
IF
(
PRESENT
(
trans
))
THEN
CALL
io_read_real5
(
did
,
foffset
,
ncount
,
a
,
trans
)
ELSE
CALL
io_read_real5
(
did
,
foffset
,
ncount
,
a
)
ENDIF
WHERE
(
start
<
0
)
foffset
=
2
ENDWHERE
IF
(
PRESENT
(
trans
))
THEN
CALL
io_read_real5
(
did
,
foffset
,
ncount
,
b
,
trans
)
ELSE
CALL
io_read_real5
(
did
,
foffset
,
ncount
,
b
)
ENDIF
DATA
=
CMPLX
(
a
,
b
)
DEALLOCATE
(
a
,
b
)
if
(
count
(
start
<
0
)/
=
1
)
CPP_error
(
"Wrong no of negatives"
)
if
(
start
(
1
)
<
0
)
then
ALLOCATE
(
A
(
2
,
SIZE
(
DATA
,
1
),
size
(
data
,
2
),
size
(
data
,
3
),
size
(
data
,
4
),
size
(
data
,
5
)))
CALL
io_read_real6
(
did
,
foffset
,
fncount
,
a
,
trans
)
DATA
=
CMPLX
(
a
(
1
,:,:,:,:,:),
a
(
2
,:,:,:,:,:))
else
if
(
start
(
6
)
<
0
)
then
ALLOCATE
(
A
(
SIZE
(
DATA
,
1
),
size
(
data
,
2
),
size
(
data
,
3
),
size
(
data
,
4
),
size
(
data
,
5
),
2
))
CALL
io_read_real6
(
did
,
foffset
,
fncount
,
a
,
trans
)
DATA
=
CMPLX
(
a
(:,:,:,:,:,
1
),
a
(:,:,:,:,:,
2
))
else
CPP_error
(
"Wrong position of negative"
)
endif
DEALLOCATE
(
a
)
END
SUBROUTINE
SUBROUTINE
io_write_complex0
(
did
,
start
,
ncount
,
DATA
,
trans
)
!*****************************************************************
...
...
@@ -1784,26 +1782,20 @@
INTEGER
(
HID_T
),
INTENT
(
IN
),
OPTIONAL
::
trans
!locals
INTEGER
::
foffset
(
SIZE
(
start
)),
fncount
(
SIZE
(
start
))
real
::
a
(
2
,
size
(
data
,
1
),
size
(
data
,
2
),
size
(
data
,
3
),
size
(
data
,
4
))
a
(
1
,:,:,:,:)
=
real
(
data
)
a
(
2
,:,:,:,:)
=
aimag
(
data
)
fncount
=
ncount
!
foffset
=
start
!DO 2 calls to read real values
WHERE
(
start
<
0
)
foffset
=
1
fncount
=
2
ENDWHERE
IF
(
PRESENT
(
trans
))
THEN
CALL
io_write_real4
(
did
,
foffset
,
ncount
,
REAL
(
DATA
),
trans
)
ELSE
CALL
io_write_real4
(
did
,
foffset
,
ncount
,
REAL
(
DATA
))
ENDIF
WHERE
(
start
<
0
)
foffset
=
2
ENDWHERE
IF
(
PRESENT
(
trans
))
THEN
CALL
io_write_real4
(
did
,
foffset
,
ncount
,
AIMAG
(
DATA
),
trans
)
ELSE
CALL
io_write_real4
(
did
,
foffset
,
ncount
,
AIMAG
(
DATA
))
ENDIF
CALL
io_write_real5
(
did
,
foffset
,
fncount
,
a
,
trans
)
END
SUBROUTINE
SUBROUTINE
io_write_complex5
(
did
,
start
,
ncount
,
DATA
,
trans
)
!*****************************************************************
...
...
@@ -1817,26 +1809,20 @@
INTEGER
(
HID_T
),
INTENT
(
IN
),
OPTIONAL
::
trans
!locals
INTEGER
::
foffset
(
SIZE
(
start
)),
fncount
(
SIZE
(
start
))
real
::
a
(
2
,
size
(
data
,
1
),
size
(
data
,
2
),
size
(
data
,
3
),
size
(
data
,
4
),
size
(
data
,
5
))
a
(
1
,:,:,:,:,:)
=
real
(
data
)
a
(
2
,:,:,:,:,:)
=
aimag
(
data
)
fncount
=
ncount
!
foffset
=
start
!DO 2 calls to read real values
WHERE
(
start
<
0
)
foffset
=
1
fncount
=
2
ENDWHERE
IF
(
PRESENT
(
trans
))
THEN
CALL
io_write_real5
(
did
,
foffset
,
ncount
,
REAL
(
DATA
),
trans
)
ELSE
CALL
io_write_real5
(
did
,
foffset
,
ncount
,
REAL
(
DATA
))
ENDIF
WHERE
(
start
<
0
)
foffset
=
2
ENDWHERE
IF
(
PRESENT
(
trans
))
THEN
CALL
io_write_real5
(
did
,
foffset
,
ncount
,
AIMAG
(
DATA
),
trans
)
ELSE
CALL
io_write_real5
(
did
,
foffset
,
ncount
,
AIMAG
(
DATA
))
ENDIF
CALL
io_write_real6
(
did
,
foffset
,
fncount
,
a
,
trans
)
END
SUBROUTINE
!>
...
...
main/fleur_init.F90
View file @
f12cb850
...
...
@@ -26,6 +26,7 @@
USE
m_xmlOutput
USE
m_winpXML
USE
m_setupMPI
USE
m_cdn_io
#ifdef CPP_MPI
USE
m_mpi_bc_all
,
ONLY
:
mpi_bc_all
#endif
...
...
@@ -488,6 +489,10 @@
!Finalize the MPI setup
CALL
setupMPI
(
kpts
%
nkpt
,
mpi
)
IF
(
mpi
%
irank
.EQ.
0
)
THEN
CALL
setStartingDensity
(
noco
%
l_noco
)
END
IF
!new check mode will only run the init-part of FLEUR
IF
(
judft_was_argument
(
"-check"
))
CALL
judft_end
(
"Check-mode done"
,
mpi
%
irank
)
...
...
tests/tests/Bi2Te3/test.run1
View file @
f12cb850
...
...
@@ -7,10 +7,9 @@ jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=
jt::test_fileexists("$workdir/cdn1"
);
$result+=
min(jt::test_fileexists("$workdir/cdn1"),jt::test_fileexists("$workdir/cdn.hdf")
);
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
jt::stageresult($workdir,$result,"1");
tests/tests/CuBand/test.run1
View file @
f12cb850
...
...
@@ -7,10 +7,9 @@ jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=
jt::test_fileexists("$workdir/cdn1"
);
$result+=
min(jt::test_fileexists("$workdir/cdn1"),jt::test_fileexists("$workdir/cdn.hdf")
);
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
jt::stageresult($workdir,$result,"1");
tests/tests/CuBulk/test.run1
View file @
f12cb850
...
...
@@ -7,10 +7,9 @@ jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=
jt::test_fileexists("$workdir/cdn1"
);
$result+=
min(jt::test_fileexists("$workdir/cdn1"),jt::test_fileexists("$workdir/cdn.hdf")
);
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
jt::stageresult($workdir,$result,"1");
tests/tests/CuDOS/test.run1
View file @
f12cb850
...
...
@@ -7,10 +7,9 @@ jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=
jt::test_fileexists("$workdir/cdn1"
);
$result+=
min(jt::test_fileexists("$workdir/cdn1"),jt::test_fileexists("$workdir/cdn.hdf")
);
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
jt::stageresult($workdir,$result,"1");
tests/tests/Fe_1l_SOC/test.run1
View file @
f12cb850
...
...
@@ -9,10 +9,9 @@ jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=
jt::test_fileexists("$workdir/cdn1"
);
$result+=
min(jt::test_fileexists("$workdir/cdn1"),jt::test_fileexists("$workdir/cdn.hdf")
);
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
jt::stageresult($workdir,$result,"1");
tests/tests/Fe_bct/test.run1
View file @
f12cb850
...
...
@@ -9,10 +9,9 @@ jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=
jt::test_fileexists("$workdir/cdn1"
);
$result+=
min(jt::test_fileexists("$workdir/cdn1"),jt::test_fileexists("$workdir/cdn.hdf")
);
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
jt::stageresult($workdir,$result,"1");
tests/tests/Fe_bct_LO/test.run1
View file @
f12cb850
...
...
@@ -9,7 +9,7 @@ jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=
jt::test_fileexists("$workdir/cdn1"
);
$result+=
min(jt::test_fileexists("$workdir/cdn1"),jt::test_fileexists("$workdir/cdn.hdf")
);
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
...
...
@@ -21,4 +21,3 @@ $result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)"
jt::stageresult($workdir,$result,"1");
tests/tests/Fe_bct_SOC/test.run1
View file @
f12cb850
...
...
@@ -10,7 +10,7 @@ jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=
jt::test_fileexists("$workdir/cdn1"
);
$result+=
min(jt::test_fileexists("$workdir/cdn1"),jt::test_fileexists("$workdir/cdn.hdf")
);
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
...
...
@@ -22,4 +22,3 @@ $result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)"
jt::stageresult($workdir,$result,"1");
tests/tests/Fe_fcc/test.run1
View file @
f12cb850
...
...
@@ -8,10 +8,9 @@ jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=
jt::test_fileexists("$workdir/cdn1"
);
$result+=
min(jt::test_fileexists("$workdir/cdn1"),jt::test_fileexists("$workdir/cdn.hdf")
);
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
jt::stageresult($workdir,$result,"1");
tests/tests/PTO-SOC/test.run1
View file @
f12cb850
...
...
@@ -7,10 +7,9 @@ jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=
jt::test_fileexists("$workdir/cdn1"
);
$result+=
min(jt::test_fileexists("$workdir/cdn1"),jt::test_fileexists("$workdir/cdn.hdf")
);
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
jt::stageresult($workdir,$result,"1");
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