Skip to content
GitLab
Projects
Groups
Snippets
Help
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
fleur
Project overview
Project overview
Details
Activity
Releases
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Issues
51
Issues
51
List
Boards
Labels
Service Desk
Milestones
Operations
Operations
Incidents
Packages & Registries
Packages & Registries
Container Registry
Analytics
Analytics
Repository
Value Stream
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Create a new issue
Commits
Issue Boards
Open sidebar
fleur
fleur
Commits
4d59d82a
Commit
4d59d82a
authored
Aug 22, 2017
by
Gregor Michalicek
1
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Write out special k points to out.xml whenever there is a band structure calculation
parent
4e11f731
Changes
3
Hide whitespace changes
Inline
Side-by-side
Showing
3 changed files
with
60 additions
and
14 deletions
+60
-14
init/bandstr1.F
init/bandstr1.F
+40
-7
io/w_inpXML.f90
io/w_inpXML.f90
+13
-2
main/fleur_init.F90
main/fleur_init.F90
+7
-5
No files found.
init/bandstr1.F
View file @
4d59d82a
...
...
@@ -215,13 +215,13 @@
IMPLICIT
NONE
TYPE
(
t_kpts
),
INTENT
(
IN
)
::
kpts
LOGICAL
,
INTENT
(
IN
)
::
l_film
INTEGER
,
INTENT
(
IN
)
::
idsyst
,
idtype
REAL
,
INTENT
(
IN
)
::
bmat
(
3
,
3
)
INTEGER
,
INTENT
(
OUT
)
::
nosyp
REAL
,
POINTER
::
syp
(:,:)
! actually intent out
CHARACTER
(
len
=
1
),
POINTER
::
ssy
(:)
TYPE
(
t_kpts
),
INTENT
(
IN
OUT
)
::
kpts
LOGICAL
,
INTENT
(
IN
)
::
l_film
INTEGER
,
INTENT
(
IN
)
::
idsyst
,
idtype
REAL
,
INTENT
(
IN
)
::
bmat
(
3
,
3
)
INTEGER
,
INTENT
(
OUT
)
::
nosyp
REAL
,
POINTER
::
syp
(:,:)
! actually intent out
CHARACTER
(
len
=
1
),
POINTER
::
ssy
(:)
LOGICAL
::
band_inp_file
INTEGER
::
n
...
...
@@ -245,6 +245,23 @@
READ
(
99
,
*
,
err
=
110
,
END
=
110
)
ssy
(
n
),
syp
(:,
n
)
ENDDO
CLOSE
(
99
)
IF
(
nosyp
.GE.
2
)
THEN
kpts
%
numSpecialPoints
=
nosyp
IF
(
ALLOCATED
(
kpts
%
specialPoints
))
THEN
DEALLOCATE
(
kpts
%
specialPoints
)
END
IF
IF
(
ALLOCATED
(
kpts
%
specialPointNames
))
THEN
DEALLOCATE
(
kpts
%
specialPointNames
)
END
IF
ALLOCATE
(
kpts
%
specialPoints
(
3
,
kpts
%
numSpecialPoints
))
ALLOCATE
(
kpts
%
specialPointNames
(
kpts
%
numSpecialPoints
))
DO
n
=
1
,
kpts
%
numSpecialPoints
kpts
%
specialPointNames
(
n
)
=
TRIM
(
ADJUSTL
(
ssy
(
n
)))
kpts
%
specialPoints
(:,
n
)
=
syp
(:,
n
)
END
DO
END
IF
RETURN
110
WRITE
(
*
,
*
)
"Error reading band_inp file"
CALL
juDFT_error
(
"Bandstr1"
,
calledby
=
"bandstr1"
)
...
...
@@ -438,6 +455,22 @@
ENDIF
END
IF
IF
(
nosyp
.GE.
2
)
THEN
kpts
%
numSpecialPoints
=
nosyp
IF
(
ALLOCATED
(
kpts
%
specialPoints
))
THEN
DEALLOCATE
(
kpts
%
specialPoints
)
END
IF
IF
(
ALLOCATED
(
kpts
%
specialPointNames
))
THEN
DEALLOCATE
(
kpts
%
specialPointNames
)
END
IF
ALLOCATE
(
kpts
%
specialPoints
(
3
,
kpts
%
numSpecialPoints
))
ALLOCATE
(
kpts
%
specialPointNames
(
kpts
%
numSpecialPoints
))
DO
n
=
1
,
kpts
%
numSpecialPoints
kpts
%
specialPointNames
(
n
)
=
TRIM
(
ADJUSTL
(
ssy
(
n
)))
kpts
%
specialPoints
(:,
n
)
=
syp
(:,
n
)
END
DO
END
IF
IF
(
nosyp
==
-1
)
THEN
WRITE
(
*
,
*
)
'l_film = '
,
l_film
WRITE
(
*
,
*
)
'idsyst = '
,
idsyst
...
...
io/w_inpXML.f90
View file @
4d59d82a
...
...
@@ -249,9 +249,20 @@ SUBROUTINE w_inpXML(&
END
DO
WRITE
(
fileNum
,
'(a)'
)(
' </kPointList>'
)
ELSE
IF
(
kpts
%
specificationType
.EQ.
1
)
THEN
IF
(
kpts
%
numSpecialPoints
.GE.
2
)
THEN
207
FORMAT
(
' <kPointCount count="'
,
i0
,
'" gamma="'
,
l1
,
'">'
)
WRITE
(
fileNum
,
207
)
kpts
%
nkpt
,
kptGamma
209
FORMAT
(
' <specialPoint name="'
,
a
,
'">'
,
f10.6
,
' '
,
f10.6
,
' '
,
f10.6
,
'</specialPoint>'
)
DO
i
=
1
,
kpts
%
numSpecialPoints
WRITE
(
fileNum
,
209
)
TRIM
(
ADJUSTL
(
kpts
%
specialPointNames
(
i
))),&
kpts
%
specialPoints
(
1
,
i
),
kpts
%
specialPoints
(
2
,
i
),
kpts
%
specialPoints
(
3
,
i
)
END
DO
WRITE
(
fileNum
,
'(a)'
)
' </kPointCount>'
ELSE
! <kPointCount count="100" gamma="F"/>
208
FORMAT
(
' <kPointCount count="'
,
i0
,
'" gamma="'
,
l1
,
'"/>'
)
WRITE
(
fileNum
,
208
)
kpts
%
nkpt
,
kptGamma
208
FORMAT
(
' <kPointCount count="'
,
i0
,
'" gamma="'
,
l1
,
'"/>'
)
WRITE
(
fileNum
,
208
)
kpts
%
nkpt
,
kptGamma
END
IF
ELSE
!(kpts%specificationType.EQ.2)
! <kPointMesh nx="10" ny="10" nz="10" gamma="F"/>
210
FORMAT
(
' <kPointMesh nx="'
,
i0
,
'" ny="'
,
i0
,
'" nz="'
,
i0
,
'" gamma="'
,
l1
,
'"/>'
)
...
...
main/fleur_init.F90
View file @
4d59d82a
...
...
@@ -166,7 +166,14 @@
ALLOCATE
(
results
%
force
(
3
,
atoms
%
ntype
,
DIMENSION
%
jspd
))
ALLOCATE
(
results
%
force_old
(
3
,
atoms
%
ntype
))
results
%
force
(:,:,:)
=
0.0
END
IF
CALL
postprocessInput
(
mpi
,
input
,
sym
,
stars
,
atoms
,
vacuum
,
obsolete
,
kpts
,&
oneD
,
hybrid
,
jij
,
cell
,
banddos
,
sliceplot
,
xcpot
,&
noco
,
dimension
,
enpara
,
sphhar
,
l_opti
,
noel
,
l_kpts
,&
l_gga
)
IF
(
mpi
%
irank
.EQ.
0
)
THEN
filename
=
''
numSpecies
=
SIZE
(
speciesRepAtomType
)
CALL
w_inpXML
(&
...
...
@@ -181,11 +188,6 @@
DEALLOCATE
(
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
)
END
IF
CALL
postprocessInput
(
mpi
,
input
,
sym
,
stars
,
atoms
,
vacuum
,
obsolete
,
kpts
,&
oneD
,
hybrid
,
jij
,
cell
,
banddos
,
sliceplot
,
xcpot
,&
noco
,
dimension
,
enpara
,
sphhar
,
l_opti
,
noel
,
l_kpts
,&
l_gga
)
DEALLOCATE
(
noel
)
#ifdef CPP_MPI
...
...
Gregor Michalicek
@micha
mentioned in issue
#133 (closed)
·
Aug 22, 2017
mentioned in issue
#133 (closed)
mentioned in issue #133
Toggle commit list
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment