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fleur
fleur
Commits
2a9b32b9
Commit
2a9b32b9
authored
Mar 22, 2017
by
Daniel Wortmann
Browse files
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Merge branch 'develop' of fleur-git:fleur into develop
parents
c2ba4e91
c2e72516
Changes
18
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Showing
18 changed files
with
74 additions
and
42 deletions
+74
-42
eigen/hsmt_nonsph.F90
eigen/hsmt_nonsph.F90
+2
-2
global/chkmt.f90
global/chkmt.f90
+1
-1
inpgen/setab.f
inpgen/setab.f
+9
-9
io/cdn_io.F90
io/cdn_io.F90
+13
-13
io/cdnpot_io_hdf.F90
io/cdnpot_io_hdf.F90
+29
-6
juDFT/time.F90
juDFT/time.F90
+1
-0
main/cdngen.f90
main/cdngen.f90
+2
-1
main/fleur.F90
main/fleur.F90
+1
-0
main/fleur_info.f90
main/fleur_info.f90
+7
-1
main/fleur_init.F90
main/fleur_init.F90
+1
-1
main/mix.F90
main/mix.F90
+1
-1
main/vgen.F90
main/vgen.F90
+1
-1
mpi/setupMPI.F90
mpi/setupMPI.F90
+1
-1
optional/cdnsp.f90
optional/cdnsp.f90
+1
-1
optional/flipcdn.f90
optional/flipcdn.f90
+1
-1
optional/pldngen.f90
optional/pldngen.f90
+1
-1
optional/stden.f90
optional/stden.f90
+1
-1
vgen/rhodirgen.f90
vgen/rhodirgen.f90
+1
-1
No files found.
eigen/hsmt_nonsph.F90
View file @
2a9b32b9
...
...
@@ -224,7 +224,7 @@ CONTAINS
nc
=
1
+
kii
/
n_size
ii
=
nc
*
(
nc
-1
)/
2
*
n_size
-
(
nc
-1
)
*
(
n_size
-
n_rank
-1
)
IF
(
(
n_size
==
1
)
.OR.
(
kii
+1
<=
lapw
%
nv
(
1
))
)
THEN
!
aahlp
(
ii
+1
:
ii
+
ki
)
=
aahlp
(
ii
+1
:
ii
+
ki
)
+
MATMUL
(
CONJG
(
ax
(:
ki
,:
lmp
)),
a
(
ki
,:,
iintsp
))
+
MATMUL
(
CONJG
(
bx
(:
ki
,:
lmp
)),
b
(
ki
,:
lmp
,
iintsp
))
aahlp
(
ii
+1
:
ii
+
ki
)
=
aahlp
(
ii
+1
:
ii
+
ki
)
+
MATMUL
(
CONJG
(
ax
(:
ki
,:
lmp
)),
a
(
ki
,:
lmp
,
iintsp
))
+
MATMUL
(
CONJG
(
bx
(:
ki
,:
lmp
)),
b
(
ki
,:
lmp
,
iintsp
))
ELSE
! components for <2||2> block unused
aa_tmphlp
(:
ki
)
=
MATMUL
(
CONJG
(
ax
(:
ki
,:
lmp
)),
a
(
ki
,:
lmp
,
iintsp
))
+
MATMUL
(
CONJG
(
bx
(:
ki
,:
DIMENSION
%
lmd
)),
b
(
ki
,:
lmp
,
iintsp
))
!---> spin-down spin-down part
...
...
@@ -254,7 +254,7 @@ CONTAINS
ii
=
(
lapw
%
nv
(
1
)
+
atoms
%
nlotot
+
ki
-1
)
*
(
lapw
%
nv
(
1
)
+
atoms
%
nlotot
+
ki
)/
2
ENDIF
aa_c
(
ii
+1
:
ii
+
kjmax
)
=
aa_c
(
ii
+1
:
ii
+
kjmax
)
+
chihlp
*
&
(
MATMUL
(
CONJG
(
ax
(:
kjmax
,:
lmp
)),
a
(
ki
,:,
iintsp
))
+
MATMUL
(
CONJG
(
bx
(:
kjmax
,:
lmp
)),
b
(
ki
,:
lmp
,
iintsp
)))
(
MATMUL
(
CONJG
(
ax
(:
kjmax
,:
lmp
)),
a
(
ki
,:
lmp
,
iintsp
))
+
MATMUL
(
CONJG
(
bx
(:
kjmax
,:
lmp
)),
b
(
ki
,:
lmp
,
iintsp
)))
ELSE
nc
=
1
+
kii
/
n_size
ii
=
nc
*
(
nc
-1
)/
2
*
n_size
-
(
nc
-1
)
*
(
n_size
-
n_rank
-1
)
...
...
global/chkmt.f90
View file @
2a9b32b9
...
...
@@ -125,7 +125,7 @@
taualAux
(
1
,
i
)
=
atoms
%
taual
(
1
,
i
)
-
FLOOR
(
atoms
%
taual
(
1
,
i
))
taualAux
(
2
,
i
)
=
atoms
%
taual
(
2
,
i
)
-
FLOOR
(
atoms
%
taual
(
2
,
i
))
taualAux
(
3
,
i
)
=
atoms
%
taual
(
3
,
i
)
-
FLOOR
(
atoms
%
taual
(
3
,
i
))
posAux
(:,
i
)
=
MATMUL
(
TRANSPOSE
(
amatAux
)
,
taualAux
(:,
i
))
posAux
(:,
i
)
=
MATMUL
(
amatAux
,
taualAux
(:,
i
))
END
DO
! 2. Get minimal and maximal coordinates for auxiliary unit cell
...
...
inpgen/setab.f
View file @
2a9b32b9
...
...
@@ -47,21 +47,21 @@
! matrices of lattice vectors in full Cartesian units
DO
i
=
1
,
3
amat
(
i
,
1
)
=
aa
*
scale
(
i
)
*
a1
(
i
)
amat
(
i
,
2
)
=
aa
*
scale
(
i
)
*
a2
(
i
)
amat
(
i
,
3
)
=
aa
*
scale
(
i
)
*
a3
(
i
)
amat
(
i
,
1
)
=
aa
*
scale
(
1
)
*
a1
(
i
)
amat
(
i
,
2
)
=
aa
*
scale
(
2
)
*
a2
(
i
)
amat
(
i
,
3
)
=
aa
*
scale
(
3
)
*
a3
(
i
)
ENDDO
DO
i
=
1
,
3
bmat
(
1
,
i
)
=
(
pi_const
/(
aa
*
scale
(
i
)))
*
b1
(
i
)
bmat
(
2
,
i
)
=
(
pi_const
/(
aa
*
scale
(
i
)))
*
b2
(
i
)
bmat
(
3
,
i
)
=
(
pi_const
/(
aa
*
scale
(
i
)))
*
b3
(
i
)
bmat
(
1
,
i
)
=
(
pi_const
/(
aa
*
scale
(
1
)))
*
b1
(
i
)
bmat
(
2
,
i
)
=
(
pi_const
/(
aa
*
scale
(
2
)))
*
b2
(
i
)
bmat
(
3
,
i
)
=
(
pi_const
/(
aa
*
scale
(
3
)))
*
b3
(
i
)
ENDDO
DO
i
=
1
,
3
amatinv
(
1
,
i
)
=
(
1.0
/(
aa
*
scale
(
i
)))
*
b1
(
i
)
amatinv
(
2
,
i
)
=
(
1.0
/(
aa
*
scale
(
i
)))
*
b2
(
i
)
amatinv
(
3
,
i
)
=
(
1.0
/(
aa
*
scale
(
i
)))
*
b3
(
i
)
amatinv
(
1
,
i
)
=
(
1.0
/(
aa
*
scale
(
1
)))
*
b1
(
i
)
amatinv
(
2
,
i
)
=
(
1.0
/(
aa
*
scale
(
2
)))
*
b2
(
i
)
amatinv
(
3
,
i
)
=
(
1.0
/(
aa
*
scale
(
3
)))
*
b3
(
i
)
ENDDO
!---> check that amat and amatinv consistent
...
...
io/cdn_io.F90
View file @
2a9b32b9
...
...
@@ -65,13 +65,13 @@ MODULE m_cdn_io
INTEGER
::
iterTemp
,
starsIndexTemp
,
latharmsIndexTemp
INTEGER
::
structureIndexTemp
,
stepfunctionIndexTemp
INTEGER
::
previousDensityIndex
,
jspinsTemp
REAL
::
fermiEnergyTemp
REAL
::
fermiEnergyTemp
,
distanceTemp
LOGICAL
::
l_qfixTemp
CALL
getMode
(
mode
)
WRITE
(
*
,
'(a)'
)
'Available densities info
'
WRITE
(
*
,
*
)
'Available densities info:
'
WRITE
(
*
,
*
)
IF
(
mode
.EQ.
CDN_HDF5_MODE
)
THEN
...
...
@@ -80,7 +80,7 @@ MODULE m_cdn_io
IF
(
l_exist
)
THEN
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,&
currentStepfunctionIndex
,
readDensityIndex
,
lastDensityIndex
)
WRITE
(
*
,
'(a)'
)
'densityIndex prevDensity iteration
'
WRITE
(
*
,
*
)
'densityIndex iteration prevDensity prevDistance
'
DO
i
=
1
,
lastDensityIndex
archiveName
=
''
WRITE
(
archiveName
,
'(a,i0)'
)
'/cdn-'
,
i
...
...
@@ -93,9 +93,9 @@ MODULE m_cdn_io
CALL
peekDensityEntryHDF
(
fileID
,
archiveName
,
DENSITY_TYPE_UNDEFINED_const
,&
iterTemp
,
starsIndexTemp
,
latharmsIndexTemp
,
structureIndexTemp
,&
stepfunctionIndexTemp
,
previousDensityIndex
,
jspinsTemp
,&
fermiEnergyTemp
,
l_qfixTemp
)
distanceTemp
,
fermiEnergyTemp
,
l_qfixTemp
)
WRITE
(
*
,
'(
3i10)'
)
i
,
previousDensityIndex
,
iter
Temp
WRITE
(
*
,
'(
1x,i7,6x,i7,7x,i7,4x,f15.8)'
)
i
,
iterTemp
,
previousDensityIndex
,
distance
Temp
END
DO
CALL
closeCDNPOT_HDF
(
fileID
)
...
...
@@ -293,7 +293,7 @@ MODULE m_cdn_io
END
SUBROUTINE
readDensity
SUBROUTINE
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
inOrOutCDN
,&
relCdnIndex
,
fermiEnergy
,
l_qfix
,
iter
,
fr
,
fpw
,
fz
,
fzxy
,
cdom
,
cdomvz
,
cdomvxy
)
relCdnIndex
,
distance
,
fermiEnergy
,
l_qfix
,
iter
,
fr
,
fpw
,
fz
,
fzxy
,
cdom
,
cdomvz
,
cdomvxy
)
TYPE
(
t_stars
),
INTENT
(
IN
)
::
stars
TYPE
(
t_vacuum
),
INTENT
(
IN
)
::
vacuum
...
...
@@ -307,7 +307,7 @@ MODULE m_cdn_io
INTEGER
,
INTENT
(
IN
)
::
inOrOutCDN
INTEGER
,
INTENT
(
IN
)
::
relCdnIndex
,
iter
INTEGER
,
INTENT
(
IN
)
::
archiveType
REAL
,
INTENT
(
IN
)
::
fermiEnergy
REAL
,
INTENT
(
IN
)
::
fermiEnergy
,
distance
LOGICAL
,
INTENT
(
IN
)
::
l_qfix
! ..
! .. Array Arguments ..
...
...
@@ -341,7 +341,7 @@ MODULE m_cdn_io
INTEGER
::
starsIndexTemp
,
latharmsIndexTemp
,
structureIndexTemp
INTEGER
::
stepfunctionIndexTemp
INTEGER
::
jspinsTemp
REAL
::
fermiEnergyTemp
REAL
::
fermiEnergyTemp
,
distanceTemp
LOGICAL
::
l_qfixTemp
CHARACTER
(
LEN
=
30
)
::
archiveName
...
...
@@ -414,7 +414,7 @@ MODULE m_cdn_io
CALL
peekDensityEntryHDF
(
fileID
,
archiveName
,
DENSITY_TYPE_UNDEFINED_const
,&
iterTemp
,
starsIndexTemp
,
latharmsIndexTemp
,
structureIndexTemp
,&
stepfunctionIndexTemp
,
previousDensityIndex
,
jspinsTemp
,&
fermiEnergyTemp
,
l_qfixTemp
)
distanceTemp
,
fermiEnergyTemp
,
l_qfixTemp
)
END
IF
END
IF
...
...
@@ -433,7 +433,7 @@ MODULE m_cdn_io
CALL
writeDensityHDF
(
input
,
fileID
,
archiveName
,
densityType
,
previousDensityIndex
,&
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,&
currentStepfunctionIndex
,
fermiEnergy
,
l_qfix
,
iter
+
relCdnIndex
,&
currentStepfunctionIndex
,
distance
,
fermiEnergy
,
l_qfix
,
iter
+
relCdnIndex
,&
fr
,
fpw
,
fzTemp
,
fzxyTemp
,
cdom
,
cdomvz
,
cdomvxy
)
DEALLOCATE
(
fzTemp
,
fzxyTemp
)
...
...
@@ -599,7 +599,7 @@ MODULE m_cdn_io
INTEGER
::
starsIndex
,
latharmsIndex
,
structureIndex
INTEGER
::
stepfunctionIndex
INTEGER
::
iter
,
jspins
,
previousDensityIndex
REAL
::
fermiEnergy
REAL
::
fermiEnergy
,
distance
LOGICAL
::
l_qfix
,
l_exist
CHARACTER
(
LEN
=
30
)
::
archiveName
...
...
@@ -614,14 +614,14 @@ MODULE m_cdn_io
WRITE
(
archiveName
,
'(a,i0)'
)
'/cdn-'
,
readDensityIndex
CALL
peekDensityEntryHDF
(
fileID
,
archiveName
,
DENSITY_TYPE_UNDEFINED_const
,&
iter
,
starsIndex
,
latharmsIndex
,
structureIndex
,
stepfunctionIndex
,&
previousDensityIndex
,
jspins
,
fermiEnergy
,
l_qfix
)
previousDensityIndex
,
jspins
,
distance
,
fermiEnergy
,
l_qfix
)
archiveName
=
''
WRITE
(
archiveName
,
'(a,i0)'
)
'/cdn-'
,
previousDensityIndex
l_exist
=
isDensityEntryPresentHDF
(
fileID
,
archiveName
,
DENSITY_TYPE_NOCO_OUT_const
)
IF
(
l_exist
)
THEN
CALL
peekDensityEntryHDF
(
fileID
,
archiveName
,
DENSITY_TYPE_NOCO_OUT_const
,&
iter
,
starsIndex
,
latharmsIndex
,
structureIndex
,
stepfunctionIndex
,&
previousDensityIndex
,
jspins
,
fermiEnergy
,
l_qfix
)
previousDensityIndex
,
jspins
,
distance
,
fermiEnergy
,
l_qfix
)
eFermiPrev
=
fermiEnergy
ELSE
l_error
=
.TRUE.
...
...
io/cdnpot_io_hdf.F90
View file @
2a9b32b9
...
...
@@ -46,6 +46,8 @@ MODULE m_cdnpot_io_hdf
INTEGER
,
PARAMETER
::
POTENTIAL_TYPE_IN_const
=
1
INTEGER
,
PARAMETER
::
POTENTIAL_TYPE_OUT_const
=
2
INTEGER
,
PARAMETER
::
FILE_FORMAT_VERSION_const
=
28
CONTAINS
#ifdef CPP_HDF
...
...
@@ -58,7 +60,7 @@ MODULE m_cdnpot_io_hdf
INTEGER
,
INTENT
(
OUT
)
::
currentStepfunctionIndex
,
readDensityIndex
,
lastDensityIndex
INTEGER
(
HID_T
)
::
generalGroupID
INTEGER
::
hdfError
INTEGER
::
hdfError
,
fileFormatVersion
LOGICAL
::
l_exist
currentStarsIndex
=
0
...
...
@@ -67,6 +69,7 @@ MODULE m_cdnpot_io_hdf
currentStepfunctionIndex
=
0
readDensityIndex
=
0
lastDensityIndex
=
0
fileFormatVersion
=
0
INQUIRE
(
FILE
=
'cdn.hdf'
,
EXIST
=
l_exist
)
IF
(
l_exist
)
THEN
! only open file
...
...
@@ -80,8 +83,13 @@ MODULE m_cdnpot_io_hdf
CALL
io_read_attint0
(
generalGroupID
,
'currentStepfunctionIndex'
,
currentStepfunctionIndex
)
CALL
io_read_attint0
(
generalGroupID
,
'readDensityIndex'
,
readDensityIndex
)
CALL
io_read_attint0
(
generalGroupID
,
'lastDensityIndex'
,
lastDensityIndex
)
CALL
io_read_attint0
(
generalGroupID
,
'fileFormatVersion'
,
fileFormatVersion
)
CALL
h5gclose_f
(
generalGroupID
,
hdfError
)
IF
(
fileFormatVersion
.NE.
FILE_FORMAT_VERSION_const
)
THEN
WRITE
(
*
,
'(a,i4)'
)
'cdn.hdf has file format version '
,
fileFormatVersion
CALL
juDFT_error
(
'cdn.hdf file format not readable.'
,
calledby
=
"openCDN_HDF"
)
END
IF
ELSE
! create file
CALL
h5fcreate_f
(
'cdn.hdf'
,
H5F_ACC_TRUNC_F
,
fileID
,
hdfError
,
H5P_DEFAULT_F
,
H5P_DEFAULT_F
)
...
...
@@ -93,6 +101,7 @@ MODULE m_cdnpot_io_hdf
CALL
io_write_attint0
(
generalGroupID
,
'currentStepfunctionIndex'
,
currentStepfunctionIndex
)
CALL
io_write_attint0
(
generalGroupID
,
'readDensityIndex'
,
readDensityIndex
)
CALL
io_write_attint0
(
generalGroupID
,
'lastDensityIndex'
,
lastDensityIndex
)
CALL
io_write_attint0
(
generalGroupID
,
'fileFormatVersion'
,
FILE_FORMAT_VERSION_const
)
CALL
h5gclose_f
(
generalGroupID
,
hdfError
)
END
IF
...
...
@@ -108,13 +117,14 @@ MODULE m_cdnpot_io_hdf
INTEGER
,
INTENT
(
OUT
)
::
currentStructureIndex
,
currentStepfunctionIndex
INTEGER
(
HID_T
)
::
generalGroupID
INTEGER
::
hdfError
INTEGER
::
hdfError
,
fileFormatVersion
LOGICAL
::
l_exist
currentStarsIndex
=
0
currentLatharmsIndex
=
0
currentStructureIndex
=
0
currentStepfunctionIndex
=
0
fileFormatVersion
=
0
INQUIRE
(
FILE
=
'pot.hdf'
,
EXIST
=
l_exist
)
IF
(
l_exist
)
THEN
! only open file
...
...
@@ -126,8 +136,13 @@ MODULE m_cdnpot_io_hdf
CALL
io_read_attint0
(
generalGroupID
,
'currentLatharmsIndex'
,
currentLatharmsIndex
)
CALL
io_read_attint0
(
generalGroupID
,
'currentStructureIndex'
,
currentStructureIndex
)
CALL
io_read_attint0
(
generalGroupID
,
'currentStepfunctionIndex'
,
currentStepfunctionIndex
)
CALL
io_read_attint0
(
generalGroupID
,
'fileFormatVersion'
,
fileFormatVersion
)
CALL
h5gclose_f
(
generalGroupID
,
hdfError
)
IF
(
fileFormatVersion
.NE.
FILE_FORMAT_VERSION_const
)
THEN
WRITE
(
*
,
'(a,i4)'
)
'pot.hdf has file format version '
,
fileFormatVersion
CALL
juDFT_error
(
'pot.hdf file format not readable.'
,
calledby
=
"openPOT_HDF"
)
END
IF
ELSE
! create file
CALL
h5fcreate_f
(
'pot.hdf'
,
H5F_ACC_TRUNC_F
,
fileID
,
hdfError
,
H5P_DEFAULT_F
,
H5P_DEFAULT_F
)
...
...
@@ -137,6 +152,7 @@ MODULE m_cdnpot_io_hdf
CALL
io_write_attint0
(
generalGroupID
,
'currentLatharmsIndex'
,
currentLatharmsIndex
)
CALL
io_write_attint0
(
generalGroupID
,
'currentStructureIndex'
,
currentStructureIndex
)
CALL
io_write_attint0
(
generalGroupID
,
'currentStepfunctionIndex'
,
currentStepfunctionIndex
)
CALL
io_write_attint0
(
generalGroupID
,
'fileFormatVersion'
,
FILE_FORMAT_VERSION_const
)
CALL
h5gclose_f
(
generalGroupID
,
hdfError
)
END
IF
...
...
@@ -175,6 +191,7 @@ MODULE m_cdnpot_io_hdf
CALL
io_write_attint0
(
generalGroupID
,
'currentStepfunctionIndex'
,
currentStepfunctionIndex
)
CALL
io_write_attint0
(
generalGroupID
,
'readDensityIndex'
,
readDensityIndex
)
CALL
io_write_attint0
(
generalGroupID
,
'lastDensityIndex'
,
lastDensityIndex
)
CALL
io_write_attint0
(
generalGroupID
,
'fileFormatVersion'
,
FILE_FORMAT_VERSION_const
)
CALL
h5gclose_f
(
generalGroupID
,
hdfError
)
...
...
@@ -198,6 +215,7 @@ MODULE m_cdnpot_io_hdf
CALL
io_write_attint0
(
generalGroupID
,
'currentLatharmsIndex'
,
currentLatharmsIndex
)
CALL
io_write_attint0
(
generalGroupID
,
'currentStructureIndex'
,
currentStructureIndex
)
CALL
io_write_attint0
(
generalGroupID
,
'currentStepfunctionIndex'
,
currentStepfunctionIndex
)
CALL
io_write_attint0
(
generalGroupID
,
'fileFormatVersion'
,
FILE_FORMAT_VERSION_const
)
CALL
h5gclose_f
(
generalGroupID
,
hdfError
)
...
...
@@ -1248,7 +1266,7 @@ MODULE m_cdnpot_io_hdf
SUBROUTINE
writeDensityHDF
(
input
,
fileID
,
archiveName
,
densityType
,
previousDensityIndex
,&
starsIndex
,
latharmsIndex
,
structureIndex
,
stepfunctionIndex
,&
fermiEnergy
,
l_qfix
,
iter
,
fr
,
fpw
,
fz
,
fzxy
,
cdom
,
cdomvz
,
cdomvxy
)
distance
,
fermiEnergy
,
l_qfix
,
iter
,
fr
,
fpw
,
fz
,
fzxy
,
cdom
,
cdomvz
,
cdomvxy
)
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
INTEGER
(
HID_T
),
INTENT
(
IN
)
::
fileID
...
...
@@ -1258,7 +1276,7 @@ MODULE m_cdnpot_io_hdf
CHARACTER
(
LEN
=*
),
INTENT
(
IN
)
::
archiveName
INTEGER
,
INTENT
(
IN
)
::
iter
REAL
,
INTENT
(
IN
)
::
fermiEnergy
REAL
,
INTENT
(
IN
)
::
fermiEnergy
,
distance
LOGICAL
,
INTENT
(
IN
)
::
l_qfix
REAL
,
INTENT
(
IN
)
::
fr
(:,:,:,:)
...
...
@@ -1349,6 +1367,9 @@ MODULE m_cdnpot_io_hdf
CALL
io_write_attint0
(
archiveID
,
'stepfunctionIndex'
,
stepfunctionIndex
)
CALL
io_write_attint0
(
archiveID
,
'spins'
,
input
%
jspins
)
CALL
io_write_attint0
(
archiveID
,
'iter'
,
iter
)
IF
(
distance
.GE.
-1e-10
)
THEN
CALL
io_write_attreal0
(
archiveID
,
'distance'
,
distance
)
END
IF
l_exist
=
io_groupexists
(
fileID
,
TRIM
(
ADJUSTL
(
groupName
)))
...
...
@@ -1486,6 +1507,7 @@ MODULE m_cdnpot_io_hdf
CALL
io_write_attint0
(
archiveID
,
'stepfunctionIndex'
,
stepfunctionIndex
)
CALL
io_write_attint0
(
archiveID
,
'spins'
,
input
%
jspins
)
CALL
io_write_attint0
(
archiveID
,
'iter'
,
iter
)
CALL
io_write_attreal0
(
archiveID
,
'distance'
,
distance
)
CALL
h5gcreate_f
(
fileID
,
TRIM
(
ADJUSTL
(
groupName
)),
groupID
,
hdfError
)
...
...
@@ -2080,7 +2102,7 @@ MODULE m_cdnpot_io_hdf
SUBROUTINE
peekDensityEntryHDF
(
fileID
,
archiveName
,
densityType
,&
iter
,
starsIndex
,
latharmsIndex
,
structureIndex
,&
stepfunctionIndex
,
previousDensityIndex
,
jspins
,&
fermiEnergy
,
l_qfix
)
distance
,
fermiEnergy
,
l_qfix
)
INTEGER
(
HID_T
),
INTENT
(
IN
)
::
fileID
INTEGER
,
INTENT
(
IN
)
::
densityType
...
...
@@ -2089,7 +2111,7 @@ MODULE m_cdnpot_io_hdf
INTEGER
,
INTENT
(
OUT
)
::
iter
INTEGER
,
INTENT
(
OUT
)
::
starsIndex
,
latharmsIndex
,
structureIndex
,
stepfunctionIndex
INTEGER
,
INTENT
(
OUT
)
::
previousDensityIndex
,
jspins
REAL
,
INTENT
(
OUT
)
::
fermiEnergy
REAL
,
INTENT
(
OUT
)
::
fermiEnergy
,
distance
LOGICAL
,
INTENT
(
OUT
)
::
l_qfix
INTEGER
::
localDensityType
...
...
@@ -2149,6 +2171,7 @@ MODULE m_cdnpot_io_hdf
CALL
io_read_attint0
(
archiveID
,
'stepfunctionIndex'
,
stepfunctionIndex
)
CALL
io_read_attint0
(
archiveID
,
'spins'
,
jspins
)
CALL
io_read_attint0
(
archiveID
,
'iter'
,
iter
)
CALL
io_read_attreal0
(
archiveID
,
'distance'
,
distance
)
IF
(
densityType
.NE.
DENSITY_TYPE_UNDEFINED_const
)
THEN
CALL
io_read_attreal0
(
groupID
,
'fermiEnergy'
,
fermiEnergy
)
...
...
juDFT/time.F90
View file @
2a9b32b9
...
...
@@ -60,6 +60,7 @@ CONTAINS
t
%
time
=
0.0
t
%
name
=
name
t
%
n_subtimers
=
0
t
%
parenttimer
=>
null
()
ALLOCATE
(
t
%
subtimer
(
max_subtimer
))
IF
(
ASSOCIATED
(
current_timer
))
THEN
...
...
main/cdngen.f90
View file @
2a9b32b9
...
...
@@ -487,7 +487,8 @@
END
IF
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,&
CDN_OUTPUT_DEN_const
,
0
,
results
%
ef
,
.FALSE.
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
CDN_OUTPUT_DEN_const
,
0
,
results
%
last_distance
,
results
%
ef
,
.FALSE.
,
iter
,&
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
ENDIF
DEALLOCATE
(
cdom
,
cdomvz
,
cdomvxy
,
qa21
)
...
...
main/fleur.F90
View file @
2a9b32b9
...
...
@@ -247,6 +247,7 @@
it
=
0
ithf
=
0
l_cont
=
(
it
<
input
%
itmax
)
results
%
last_distance
=
-1.0
IF
(
mpi
%
irank
.EQ.
0
)
CALL
openXMLElementNoAttributes
(
'scfLoop'
)
DO
80
WHILE
(
l_cont
)
it
=
it
+
1
...
...
main/fleur_info.f90
View file @
2a9b32b9
...
...
@@ -19,13 +19,17 @@ MODULE m_fleur_info
CONTAINS
SUBROUTINE
fleur_info
()
SUBROUTINE
fleur_info
(
kpts
)
USE
m_juDFT
USE
m_cdn_io
USE
m_setupMPI
USE
m_types
IMPLICIT
NONE
TYPE
(
t_kpts
),
INTENT
(
IN
)
::
kpts
LOGICAL
::
l_exist
IF
(
.NOT.
juDFT_was_argument
(
"-info"
))
RETURN
...
...
@@ -33,6 +37,8 @@ MODULE m_fleur_info
WRITE
(
*
,
*
)
'Fleur info mode'
WRITE
(
*
,
*
)
'================================================='
WRITE
(
*
,
*
)
''
CALL
priv_dist_info
(
kpts
%
nkpt
)
WRITE
(
*
,
*
)
''
CALL
printDensityFileInfo
()
WRITE
(
*
,
*
)
'================================================='
CALL
juDFT_error
(
"Fleur info output completed"
)
...
...
main/fleur_init.F90
View file @
2a9b32b9
...
...
@@ -491,7 +491,7 @@
END
IF
IF
(
mpi
%
irank
.EQ.
0
)
THEN
CALL
fleur_info
()
CALL
fleur_info
(
kpts
)
END
IF
!Finalize the MPI setup
...
...
main/mix.F90
View file @
2a9b32b9
...
...
@@ -305,7 +305,7 @@ CONTAINS
qpw
,
rhtxy
,
rho
,
rht
,
.FALSE.
,
fix
)
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
1
,
results
%
ef
,
.TRUE.
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
1
,
results
%
last_distance
,
results
%
ef
,
.TRUE.
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
DEALLOCATE
(
cdom
,
cdomvz
,
cdomvxy
)
IF
(
atoms
%
n_u
>
0
)
THEN
...
...
main/vgen.F90
View file @
2a9b32b9
...
...
@@ -170,7 +170,7 @@ CONTAINS
IF
(
input
%
total
.OR.
reap
)
THEN
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
0
,
0.0
,
.FALSE.
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
0
,
-1.0
,
0.0
,
.FALSE.
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
END
IF
WRITE
(
6
,
FMT
=
8000
)
...
...
mpi/setupMPI.F90
View file @
2a9b32b9
...
...
@@ -143,7 +143,7 @@ CONTAINS
pe_k_only
(
k_only
)
=
n
ENDIF
END
DO
WRITE
(
*
,
*
)
"Most efficient parallelization for:"
WRITE
(
*
,
*
)
"Most efficient
MPI
parallelization for:"
WRITE
(
*
,
*
)
pe_k_only
(:
k_only
)
!check if eigenvalue parallelization is possible
IF
(
parallel_solver_available
())
WRITE
(
*
,
*
)
"Additional eigenvalue parallelization possible"
...
...
optional/cdnsp.f90
View file @
2a9b32b9
...
...
@@ -109,7 +109,7 @@
ENDIF
! ----> write the spin-polarized density
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN1_const
,&
CDN_INPUT_DEN_const
,
0
,
0.0
,
.FALSE.
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
CDN_INPUT_DEN_const
,
0
,
-1.0
,
0.0
,
.FALSE.
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
!
! -----> This part is only used for testing th e magnetic moment in
! -----> each sphere
...
...
optional/flipcdn.f90
View file @
2a9b32b9
...
...
@@ -90,7 +90,7 @@
ENDDO
! ----> write the spin-polarized density
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
0
,
0.0
,
.FALSE.
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
0
,
-1.0
,
0.0
,
.FALSE.
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
!
! for lda+U: flip n-matrix
!
...
...
optional/pldngen.f90
View file @
2a9b32b9
...
...
@@ -326,7 +326,7 @@
inp
%
jspins
=
1
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
inp
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN_const
,
CDN_INPUT_DEN_const
,&
0
,
0.0
,
.FALSE.
,
iter
,
rho
(:,
0
:,
1
:,
1
:
1
),
qpw
(
1
:,
1
:
1
),
rht
(
1
:,
1
:,
1
:
1
),
rhtxy
(
1
:,
1
:,
1
:,
1
:
1
),
cdom
,
cdomvz
,
cdomvxy
)
0
,
-1.0
,
0.0
,
.FALSE.
,
iter
,
rho
(:,
0
:,
1
:,
1
:
1
),
qpw
(
1
:,
1
:
1
),
rht
(
1
:,
1
:,
1
:
1
),
rhtxy
(
1
:,
1
:,
1
:,
1
:
1
),
cdom
,
cdomvz
,
cdomvxy
)
!---> save mx to file mdnx
OPEN
(
72
,
FILE
=
'mdnx'
,
FORM
=
'unformatted'
,
STATUS
=
'unknown'
)
...
...
optional/stden.f90
View file @
2a9b32b9
...
...
@@ -244,7 +244,7 @@
!
iter
=
0
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN1_const
,
CDN_INPUT_DEN_const
,&
1
,
0.0
,
.TRUE.
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
1
,
-1.0
,
0.0
,
.TRUE.
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
!
! Check continuity
!
...
...
vgen/rhodirgen.f90
View file @
2a9b32b9
...
...
@@ -400,7 +400,7 @@ CONTAINS
!---> write spin-up and -down density on file cdn
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN_const
,
CDN_INPUT_DEN_const
,&
0
,
0.0
,
.FALSE.
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
0
,
-1.0
,
0.0
,
.FALSE.
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
DEALLOCATE
(
qpw
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
,&
&
ris
,
fftwork
,
rz
,
rho
,
rht
)
...
...
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