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fleur
fleur
Commits
07a56289
Commit
07a56289
authored
Feb 28, 2017
by
Daniel Wortmann
Browse files
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Merge branch 'develop' of fleur-git:fleur into develop
parents
09629253
5cfd4bf2
Changes
13
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Showing
13 changed files
with
1895 additions
and
40 deletions
+1895
-40
dos/evaldos.f90
dos/evaldos.f90
+8
-8
io/CMakeLists.txt
io/CMakeLists.txt
+2
-1
io/cdn_io.F90
io/cdn_io.F90
+169
-16
io/cdnpot_io_hdf.F90
io/cdnpot_io_hdf.F90
+1692
-0
juDFT/hdf_tools_attr.F90
juDFT/hdf_tools_attr.F90
+16
-7
main/cdngen.f90
main/cdngen.f90
+1
-1
main/mix.F90
main/mix.F90
+1
-1
main/vgen.F90
main/vgen.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.
dos/evaldos.f90
View file @
07a56289
...
...
@@ -475,18 +475,18 @@
OPEN
(
18
,
FILE
=
'bands'
//
spin12
(
jspin
))
ntb
=
minval
(
nevk
(:))
kx
(
1
)
=
0.0
vkr
(:,
1
)
=
matmul
(
cell
%
bmat
,
vk
(:,
1
)
)
vkr
(:,
1
)
=
matmul
(
vk
(:,
1
),
cell
%
bmat
)
DO
k
=
2
,
kpts
%
nkpt
vkr
(:,
k
)
=
matmul
(
cell
%
bmat
,
vk
(:,
k
)
)
dk
=
(
vkr
(
1
,
k
)
-
vkr
(
1
,
k
-1
)
)
**
2
+
(
vkr
(
2
,
k
)
-
vkr
(
2
,
k
-1
)
)
**
2
+
&
(
vkr
(
3
,
k
)
-
vkr
(
3
,
k
-1
)
)
**
2
kx
(
k
)
=
kx
(
k
-1
)
+
sqrt
(
dk
)
vkr
(:,
k
)
=
matmul
(
vk
(:,
k
),
cell
%
bmat
)
dk
=
(
vkr
(
1
,
k
)
-
vkr
(
1
,
k
-1
))
**
2
+
(
vkr
(
2
,
k
)
-
vkr
(
2
,
k
-1
)
)
**
2
+
&
(
vkr
(
3
,
k
)
-
vkr
(
3
,
k
-1
)
)
**
2
kx
(
k
)
=
kx
(
k
-1
)
+
sqrt
(
dk
)
ENDDO
DO
i
=
1
,
ntb
DO
k
=
1
,
kpts
%
nkpt
write
(
18
,
'(2f15.9)'
)
kx
(
k
),
ev
(
i
,
k
)
ENDDO
DO
k
=
1
,
kpts
%
nkpt
write
(
18
,
'(2f15.9)'
)
kx
(
k
),
ev
(
i
,
k
)
ENDDO
ENDDO
CLOSE
(
18
)
ENDIF
...
...
io/CMakeLists.txt
View file @
07a56289
...
...
@@ -14,7 +14,8 @@ io/eig66_mpi.F90
io/nocoInputCheck.F90
io/inpnoco.F90
io/loddop.f90
io/cdn_io.f90
io/cdnpot_io_hdf.F90
io/cdn_io.F90
io/pot_io.f90
io/rw_inp.f90
io/rw_noco.f90
...
...
io/cdn_io.
f
90
→
io/cdn_io.
F
90
View file @
07a56289
...
...
@@ -18,6 +18,10 @@ MODULE m_cdn_io
USE
m_juDFT
USE
m_loddop
USE
m_wrtdop
USE
m_cdnpot_io_hdf
#ifdef CPP_HDF
USE
hdf5
#endif
IMPLICIT
NONE
PRIVATE
...
...
@@ -68,19 +72,70 @@ MODULE m_cdn_io
LOGICAL
::
l_exist
,
l_rhomatFile
CHARACTER
(
LEN
=
30
)
::
filename
#ifdef CPP_HDF
INTEGER
(
HID_T
)
::
fileID
#endif
INTEGER
::
currentStarsIndex
,
currentLatharmsIndex
INTEGER
::
currentStructureIndex
,
currentDensityIndex
INTEGER
::
lastDensityIndex
,
densityType
CHARACTER
(
LEN
=
30
)
::
archiveName
TYPE
(
t_cell
)
::
cellTemp
CALL
getMode
(
mode
)
IF
(
mode
.EQ.
CDN_HDF5_MODE
)
THEN
#ifdef CPP_HDF
densityType
=
0
archiveName
=
''
INQUIRE
(
FILE
=
'cdn.hdf'
,
EXIST
=
l_exist
)
IF
(
l_exist
)
THEN
!load density from cdn.hdf and exit subroutine
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,
currentDensityIndex
)
currentDensityIndex
=
currentDensityIndex
+
relCdnIndex
! This is actually wrong. I should go back step by step.
IF
(
archiveType
.EQ.
CDN_ARCHIVE_TYPE_CDN_const
)
THEN
archiveName
=
'cdn'
ELSE
WRITE
(
archiveName
,
'(a,i0)'
)
'/cdn-'
,
currentDensityIndex
END
IF
SELECT
CASE
(
inOrOutCDN
)
CASE
(
CDN_INPUT_DEN_const
)
IF
(
archiveType
.EQ.
CDN_ARCHIVE_TYPE_NOCO_const
)
THEN
densityType
=
DENSITY_TYPE_NOCO_IN_const
ELSE
densityType
=
DENSITY_TYPE_IN_const
END
IF
CASE
(
CDN_OUTPUT_DEN_const
)
IF
(
archiveType
.EQ.
CDN_ARCHIVE_TYPE_NOCO_const
)
THEN
densityType
=
DENSITY_TYPE_NOCO_OUT_const
ELSE
densityType
=
DENSITY_TYPE_OUT_const
END
IF
CASE
DEFAULT
WRITE
(
*
,
*
)
'inOrOutCDN = '
,
inOrOutCDN
CALL
juDFT_error
(
"Invalid inOrOutCDN selected."
,
calledby
=
"writeDensity"
)
END
SELECT
l_exist
=
isDensityEntryPresentHDF
(
fileID
,
archiveName
,
densityType
)
CALL
closeCDN_HDF
(
fileID
)
END
IF
IF
(
l_exist
)
THEN
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,
currentDensityIndex
)
CALL
readDensityHDF
(
fileID
,
archiveName
,
densityType
,&
iter
,
fr
,
fpw
,
fz
,
fzxy
,
cdom
,
cdomvz
,
cdomvxy
)
CALL
closeCDN_HDF
(
fileID
)
RETURN
ELSE
WRITE
(
*
,
*
)
'cdn.hdf file not found.'
WRITE
(
*
,
*
)
'cdn.hdf file
or relevant density entry
not found.'
WRITE
(
*
,
*
)
'Falling back to stream access file cdn.str.'
mode
=
CDN_STREAM_MODE
END
IF
#endif
END
IF
IF
(
mode
.EQ.
CDN_STREAM_MODE
)
THEN
...
...
@@ -164,12 +219,13 @@ MODULE m_cdn_io
END
SUBROUTINE
readDensity
SUBROUTINE
writeDensity
(
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
inOrOutCDN
,&
SUBROUTINE
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
inOrOutCDN
,&
relCdnIndex
,
iter
,
fr
,
fpw
,
fz
,
fzxy
,
cdom
,
cdomvz
,
cdomvxy
)
TYPE
(
t_stars
),
INTENT
(
IN
)
::
stars
TYPE
(
t_vacuum
),
INTENT
(
IN
)
::
vacuum
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_cell
),
INTENT
(
IN
)
::
cell
TYPE
(
t_sphhar
),
INTENT
(
IN
)
::
sphhar
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_sym
),
INTENT
(
IN
)
::
sym
...
...
@@ -196,15 +252,83 @@ MODULE m_cdn_io
INTEGER
::
mode
,
iterTemp
,
k
,
i
,
iVac
,
j
,
iUnit
INTEGER
::
d1
,
d10
,
asciioffset
,
iUnitTemp
LOGICAL
::
l_exist
LOGICAL
::
l_exist
,
l_storeIndices
CHARACTER
(
len
=
30
)
::
filename
CHARACTER
(
len
=
5
)
::
cdnfile
#ifdef CPP_HDF
INTEGER
(
HID_T
)
::
fileID
#endif
INTEGER
::
currentStarsIndex
,
currentLatharmsIndex
INTEGER
::
currentStructureIndex
,
currentDensityIndex
INTEGER
::
lastDensityIndex
,
densityType
CHARACTER
(
LEN
=
30
)
::
archiveName
CALL
getMode
(
mode
)
IF
(
mode
.EQ.
CDN_HDF5_MODE
)
THEN
! Write density to cdn.hdf file
STOP
'CDN_HDF5_MODE not yet implemented!'
#ifdef CPP_HDF
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,
currentDensityIndex
)
l_storeIndices
=
.FALSE.
IF
(
currentStarsIndex
.EQ.
0
)
THEN
currentStarsIndex
=
1
l_storeIndices
=
.TRUE.
CALL
writeStarsHDF
(
fileID
,
currentStarsIndex
,
stars
)
END
IF
IF
(
currentLatharmsIndex
.EQ.
0
)
THEN
currentLatharmsIndex
=
1
l_storeIndices
=
.TRUE.
CALL
writeLatharmsHDF
(
fileID
,
currentLatharmsIndex
,
sphhar
)
END
IF
IF
(
currentStructureIndex
.EQ.
0
)
THEN
currentStructureIndex
=
1
l_storeIndices
=
.TRUE.
CALL
writeStructureHDF
(
fileID
,
input
,
atoms
,
cell
,
vacuum
,
oneD
,
currentStructureIndex
)
END
IF
lastDensityIndex
=
currentDensityIndex
IF
(
relCdnIndex
.NE.
0
)
THEN
currentDensityIndex
=
currentDensityIndex
+
relCdnIndex
l_storeIndices
=
.TRUE.
END
IF
archiveName
=
''
IF
(
archiveType
.EQ.
CDN_ARCHIVE_TYPE_CDN_const
)
THEN
archiveName
=
'cdn'
ELSE
WRITE
(
archiveName
,
'(a,i0)'
)
'/cdn-'
,
currentDensityIndex
END
IF
densityType
=
0
SELECT
CASE
(
inOrOutCDN
)
CASE
(
CDN_INPUT_DEN_const
)
IF
(
archiveType
.EQ.
CDN_ARCHIVE_TYPE_NOCO_const
)
THEN
densityType
=
DENSITY_TYPE_NOCO_IN_const
ELSE
densityType
=
DENSITY_TYPE_IN_const
END
IF
CASE
(
CDN_OUTPUT_DEN_const
)
IF
(
archiveType
.EQ.
CDN_ARCHIVE_TYPE_NOCO_const
)
THEN
densityType
=
DENSITY_TYPE_NOCO_OUT_const
ELSE
densityType
=
DENSITY_TYPE_OUT_const
END
IF
CASE
DEFAULT
WRITE
(
*
,
*
)
'inOrOutCDN = '
,
inOrOutCDN
CALL
juDFT_error
(
"Invalid inOrOutCDN selected."
,
calledby
=
"writeDensity"
)
END
SELECT
CALL
writeDensityHDF
(
input
,
fileID
,
archiveName
,
densityType
,
lastDensityIndex
,&
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,&
iter
+
relCdnIndex
,
fr
,
fpw
,
fz
,
fzxy
,
cdom
,
cdomvz
,
cdomvxy
)
IF
(
l_storeIndices
)
THEN
CALL
writeHeaderData
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,&
currentStructureIndex
,
currentDensityIndex
)
END
IF
CALL
closeCDN_HDF
(
fileID
)
#endif
ELSE
IF
(
mode
.EQ.
CDN_STREAM_MODE
)
THEN
! Write density to cdn.str file
STOP
'CDN_STREAM_MODE not yet implemented!'
...
...
@@ -357,19 +481,28 @@ MODULE m_cdn_io
LOGICAL
::
l_exist
CHARACTER
(
LEN
=
30
)
::
filename
#ifdef CPP_HDF
INTEGER
(
HID_T
)
::
fileID
#endif
INTEGER
::
currentStarsIndex
,
currentLatharmsIndex
INTEGER
::
currentStructureIndex
,
currentDensityIndex
CALL
getMode
(
mode
)
IF
(
mode
.EQ.
CDN_HDF5_MODE
)
THEN
INQUIRE
(
FILE
=
'cdn.hdf'
,
EXIST
=
l_exist
)
#ifdef CPP_HDF
l_exist
=
isCoreDensityPresentHDF
()
IF
(
l_exist
)
THEN
!load density from cdn.hdf and exit subroutine
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,
currentDensityIndex
)
CALL
readCoreDensityHDF
(
fileID
,
input
,
atoms
,
dimension
,
rhcs
,
tecs
,
qints
)
CALL
closeCDN_HDF
(
fileID
)
RETURN
ELSE
WRITE
(
*
,
*
)
'
cdn.hdf file not found
.'
WRITE
(
*
,
*
)
'
No core density is available in HDF5 format
.'
WRITE
(
*
,
*
)
'Falling back to stream access file cdn.str.'
mode
=
CDN_STREAM_MODE
END
IF
#endif
END
IF
IF
(
mode
.EQ.
CDN_STREAM_MODE
)
THEN
...
...
@@ -417,11 +550,20 @@ MODULE m_cdn_io
INTEGER
::
mode
,
iUnit
,
iSpin
,
iAtom
,
i
#ifdef CPP_HDF
INTEGER
(
HID_T
)
::
fileID
#endif
INTEGER
::
currentStarsIndex
,
currentLatharmsIndex
INTEGER
::
currentStructureIndex
,
currentDensityIndex
CALL
getMode
(
mode
)
IF
(
mode
.EQ.
CDN_HDF5_MODE
)
THEN
! Write core density to cdn.hdf file
STOP
'CDN_HDF5_MODE not yet implemented!'
#ifdef CPP_HDF
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,
currentDensityIndex
)
CALL
writeCoreDensityHDF
(
fileID
,
input
,
atoms
,
dimension
,
rhcs
,
tecs
,
qints
)
CALL
closeCDN_HDF
(
fileID
)
#endif
ELSE
IF
(
mode
.EQ.
CDN_STREAM_MODE
)
THEN
! Write core density to cdn.str file
STOP
'CDN_STREAM_MODE not yet implemented!'
...
...
@@ -445,8 +587,17 @@ MODULE m_cdn_io
INTEGER
,
INTENT
(
OUT
)
::
mode
mode
=
CDN_DIRECT_MODE
IF
(
juDFT_was_argument
(
"-stream_cdn"
))
mode
=
CDN_STREAM_MODE
IF
(
juDFT_was_argument
(
"-hdf_cdn"
))
mode
=
CDN_HDF5_MODE
IF
(
juDFT_was_argument
(
"-stream_cdn"
))
THEN
mode
=
CDN_STREAM_MODE
END
IF
IF
(
juDFT_was_argument
(
"-hdf_cdn"
))
THEN
#ifdef CPP_HDF
mode
=
CDN_HDF5_MODE
#else
WRITE
(
*
,
*
)
'Code not compiled with HDF5 support.'
WRITE
(
*
,
*
)
'Falling back to direct access.'
#endif
END
IF
END
SUBROUTINE
getMode
LOGICAL
FUNCTION
isDensityFilePresent
(
archiveType
)
...
...
@@ -499,11 +650,13 @@ MODULE m_cdn_io
CALL
getMode
(
mode
)
IF
(
mode
.EQ.
CDN_HDF5_MODE
)
THEN
INQUIRE
(
FILE
=
'cdn.hdf'
,
EXIST
=
l_exist
)
#ifdef CPP_HDF
l_exist
=
isCoreDensityPresentHDF
()
IF
(
l_exist
)
THEN
STOP
'Not yet implemented!'
isCoreDensityPresent
=
l_exist
RETURN
END
IF
#endif
END
IF
IF
((
mode
.EQ.
CDN_STREAM_MODE
)
.OR.
(
mode
.EQ.
CDN_HDF5_MODE
))
THEN
...
...
io/cdnpot_io_hdf.F90
0 → 100644
View file @
07a56289
This diff is collapsed.
Click to expand it.
juDFT/hdf_tools_attr.F90
View file @
07a56289
...
...
@@ -316,7 +316,8 @@
!*****************************************************************
SUBROUTINE
io_write_attint0
(
did
,
name
,
DATA
)
!*****************************************************************
USE
hdf5
USE
hdf5
USE
m_hdf_tools3
!This is for the subroutine io_attexists
IMPLICIT
NONE
INTEGER
(
HID_T
),
INTENT
(
IN
)
::
did
...
...
@@ -325,13 +326,21 @@
!locals
INTEGER
(
HSIZE_T
)::
dims
(
7
)
INTEGER
(
HID_t
)::
atid
,
sid
INTEGER
::
hdferr
INTEGER
::
hdferr
LOGICAL
::
l_exist
l_exist
=
io_attexists
(
did
,
name
)
dims
=
(/
1
,
0
,
0
,
0
,
0
,
0
,
0
/)
CALL
h5screate_simple_f
(
1
,
dims
,
sid
,
hdferr
)
CALL
h5acreate_f
(
did
,
name
,
H5T_NATIVE_INTEGER
,
sid
,
atid
,
hdferr
)
CALL
h5awrite_f
(
atid
,
H5T_NATIVE_INTEGER
,
DATA
,
dims
,
hdferr
)
CALL
h5aclose_f
(
atid
,
hdferr
)
CALL
h5sclose_f
(
sid
,
hdferr
)
IF
(
l_exist
)
THEN
CALL
h5aopen_f
(
did
,
name
,
atid
,
hdferr
)
CALL
h5awrite_f
(
atid
,
H5T_NATIVE_INTEGER
,
DATA
,
dims
,
hdferr
)
CALL
h5aclose_f
(
atid
,
hdferr
)
ELSE
CALL
h5screate_simple_f
(
1
,
dims
,
sid
,
hdferr
)
CALL
h5acreate_f
(
did
,
name
,
H5T_NATIVE_INTEGER
,
sid
,
atid
,
hdferr
)
CALL
h5awrite_f
(
atid
,
H5T_NATIVE_INTEGER
,
DATA
,
dims
,
hdferr
)
CALL
h5aclose_f
(
atid
,
hdferr
)
CALL
h5sclose_f
(
sid
,
hdferr
)
END
IF
CALL
io_check
(
'io_write_attint0'
//
name
,
hdferr
)
END
SUBROUTINE
!*****************************************************************
...
...
main/cdngen.f90
View file @
07a56289
...
...
@@ -486,7 +486,7 @@
CALL
juDFT_error
(
"slice OK"
,
calledby
=
"cdngen"
)
END
IF
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,&
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,&
CDN_OUTPUT_DEN_const
,
0
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
ENDIF
...
...
main/mix.F90
View file @
07a56289
...
...
@@ -304,7 +304,7 @@ CONTAINS
CALL
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,&
qpw
,
rhtxy
,
rho
,
rht
,
.FALSE.
,
fix
)
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
1
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
DEALLOCATE
(
cdom
,
cdomvz
,
cdomvxy
)
...
...
main/vgen.F90
View file @
07a56289
...
...
@@ -165,7 +165,7 @@ CONTAINS
ENDIF
IF
(
input
%
total
.OR.
reap
)
THEN
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
0
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
END
IF
...
...
optional/cdnsp.f90
View file @
07a56289
...
...
@@ -108,7 +108,7 @@
ENDDO
ENDIF
! ----> write the spin-polarized density
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN1_const
,&
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN1_const
,&
CDN_INPUT_DEN_const
,
0
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
!
! -----> This part is only used for testing th e magnetic moment in
...
...
optional/flipcdn.f90
View file @
07a56289
...
...
@@ -89,7 +89,7 @@
na
=
na
+
atoms
%
neq
(
n
)
ENDDO
! ----> write the spin-polarized density
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
0
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
!
! for lda+U: flip n-matrix
...
...
optional/pldngen.f90
View file @
07a56289
...
...
@@ -325,7 +325,7 @@
inp
=
input
inp
%
jspins
=
1
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
sphhar
,
inp
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN_const
,
CDN_INPUT_DEN_const
,&
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
inp
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN_const
,
CDN_INPUT_DEN_const
,&
0
,
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
...
...
optional/stden.f90
View file @
07a56289
...
...
@@ -243,7 +243,7 @@
! Write superposed density onto density file
!
iter
=
0
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN1_const
,
CDN_INPUT_DEN_const
,&
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN1_const
,
CDN_INPUT_DEN_const
,&
1
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
!
! Check continuity
...
...
vgen/rhodirgen.f90
View file @
07a56289
...
...
@@ -397,7 +397,7 @@ CONTAINS
!---> write spin-up and -down density on file cdn
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN_const
,
CDN_INPUT_DEN_const
,&
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN_const
,
CDN_INPUT_DEN_const
,&
0
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
DEALLOCATE
(
qpw
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
,&
...
...
Write
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