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
55
Issues
55
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
57fb7f28
Commit
57fb7f28
authored
Nov 14, 2018
by
S.Rost
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
fixes to unfolding output for banddos.hdf and fixes to writeBasis
parent
56650ede
Changes
3
Hide whitespace changes
Inline
Side-by-side
Showing
3 changed files
with
18 additions
and
9 deletions
+18
-9
io/writeBasis.F90
io/writeBasis.F90
+16
-8
kpoints/unfoldBandKPTS.f90
kpoints/unfoldBandKPTS.f90
+1
-0
main/fleur.F90
main/fleur.F90
+1
-1
No files found.
io/writeBasis.F90
View file @
57fb7f28
...
...
@@ -8,7 +8,7 @@ MODULE m_writeBasis
CONTAINS
SUBROUTINE
writeBasis
(
input
,
noco
,
kpts
,
atoms
,
sym
,
cell
,
enpara
,
vTot
,
mpi
,
DIMENSION
,
results
,
eig_id
,
oneD
)
SUBROUTINE
writeBasis
(
input
,
noco
,
kpts
,
atoms
,
sym
,
cell
,
enpara
,
vTot
,
mpi
,
DIMENSION
,
results
,
eig_id
,
oneD
,
sphhar
,
stars
,
vacuum
)
USE
m_types
USE
m_juDFT
...
...
@@ -17,7 +17,7 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,r
USE
m_hdf_tools
#endif
USE
m_genmtbasis
! USE m_cdn
_io
USE
m_pot
_io
USE
m_abcof
USE
m_eig66_io
,
ONLY
:
read_eig
...
...
@@ -26,8 +26,10 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,r
TYPE
(
t_dimension
),
INTENT
(
IN
)
::
DIMENSION
TYPE
(
t_enpara
),
INTENT
(
IN
)
::
enpara
! TYPE(t_banddos),INTENT(IN) :: banddos
! TYPE(t_sphhar),INTENT(IN) :: sphhar
! TYPE(t_stars),INTENT(IN) :: stars
TYPE
(
t_sphhar
),
INTENT
(
IN
)
::
sphhar
TYPE
(
t_stars
),
INTENT
(
IN
)
::
stars
TYPE
(
t_vacuum
),
INTENT
(
IN
)
::
vacuum
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_noco
),
INTENT
(
IN
)
::
noco
...
...
@@ -313,7 +315,7 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,r
DO
nk
=
1
,
kpts
%
nkpt
CALL
lapw
%
init
(
input
,
noco
,
kpts
,
atoms
,
sym
,
nk
,
cell
,
l_zref
)
!write(kpt_name , '(2a,i0)') TRIM(ADJUSTL(jsp_name)),'/kpt_',nk
write
(
kpt_name
,
'(2a,f12.10,a,f12.10,a,f12.10)'
)
TRIM
(
ADJUSTL
(
jsp_name
)),
'/'
,
kpts
%
bk
(
1
,
nk
),
','
,
kpts
%
bk
(
2
,
nk
),
','
,
kpts
%
bk
(
3
,
nk
)
write
(
kpt_name
,
'(2a,f12.10,a,f12.10,a,f12.10)'
)
TRIM
(
ADJUSTL
(
jsp_name
)),
'/
kpt_
'
,
kpts
%
bk
(
1
,
nk
),
','
,
kpts
%
bk
(
2
,
nk
),
','
,
kpts
%
bk
(
3
,
nk
)
CALL
h5gcreate_f
(
fileID
,
TRIM
(
ADJUSTL
(
kpt_name
)),
kptGroupID
,
hdfError
)
!--------------------enter output gvec etc here--------------------
!lapw%gvec(3,nv,input%jspins)
...
...
@@ -445,8 +447,8 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,r
! DO nk = mpi%n_start,kpts%nkpt,mpi%n_stride
DO
nk
=
1
,
kpts
%
nkpt
CALL
lapw
%
init
(
input
,
noco
,
kpts
,
atoms
,
sym
,
nk
,
cell
,
l_zref
)
write
(
kpt_name
,
'(2a,i0)'
)
TRIM
(
ADJUSTL
(
jsp_name
)),
'/kpt_'
,
nk
!write(kpt_name , '(2a,f12.10,a,f12.10,a,f12.10)') TRIM(ADJUSTL(jsp_name)),'
_',kpts%bk(1,nk),',',kpts%bk(2,nk),',',kpts%bk(3,nk)
!
write(kpt_name , '(2a,i0)') TRIM(ADJUSTL(jsp_name)),'/kpt_',nk
write
(
kpt_name
,
'(2a,f12.10,a,f12.10,a,f12.10)'
)
TRIM
(
ADJUSTL
(
jsp_name
)),
'/kpt
_'
,
kpts
%
bk
(
1
,
nk
),
','
,
kpts
%
bk
(
2
,
nk
),
','
,
kpts
%
bk
(
3
,
nk
)
CALL
h5gcreate_f
(
fileID
,
TRIM
(
ADJUSTL
(
kpt_name
)),
kptGroupID
,
hdfError
)
!--------------------abcoff, zmat, eig output here-------------------
!,results%neig(nk,jsp),results%eig(:,nk,jsp)
...
...
@@ -487,7 +489,8 @@ write(*,*)numbands,ndbands
CALL
h5sclose_f
(
eigSpaceID
,
hdfError
)
CALL
io_write_real1
(
eigSetID
,(/
1
/),
dimsInt
(:
1
),
results
%
eig
(:
numbands
,
nk
,
jsp
))
CALL
h5dclose_f
(
eigSetID
,
hdfError
)
CALL
io_write_attint0
(
kptGroupID
,
'numbands'
,
numbands
)
IF
(
zMat
%
l_real
)
THEN
dims
(:
2
)
=
(/
nbasfcn
,
numbands
/)
dimsInt
=
dims
...
...
@@ -612,6 +615,11 @@ write(*,*)numbands,ndbands
CALL
h5gclose_f
(
jspGroupID
,
hdfError
)
END
DO
CALL
h5fclose_f
(
fileID
,
hdfError
)
!-------------------------write potential--------------------
CALL
writePotential
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
1
,
vTot
%
iter
,
vTot
%
mt
,
vTot
%
pw
,
vTot
%
vacz
,
vTot
%
vacxy
)
CALL
writePotential
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
2
,
vTot
%
iter
,
vTot
%
mt
,
vTot
%
pw
,
vTot
%
vacz
,
vTot
%
vacxy
)
CALL
writePotential
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
3
,
vTot
%
iter
,
vTot
%
mt
,
vTot
%
pw
,
vTot
%
vacz
,
vTot
%
vacxy
)
...
...
kpoints/unfoldBandKPTS.f90
View file @
57fb7f28
...
...
@@ -173,6 +173,7 @@ CONTAINS
!write(91,'(3f15.8)') kpts%bk
!write(92,*) kpts%wtkpt
ALLOCATE
(
kpts
%
sc_list
(
13
,
p_kpts
%
nkpt
))
kpts
%
specialPointIndices
(:)
=
p_kpts
%
specialPointIndices
(:)
kpts
%
sc_list
=
list
!write(90,'(10f15.8)') kpts%sc_list
END
SUBROUTINE
find_supercell_kpts
...
...
main/fleur.F90
View file @
57fb7f28
...
...
@@ -401,7 +401,7 @@ CONTAINS
CALL
forcetheo
%
postprocess
()
IF
((
input
%
gw
.GT.
0
)
.AND.
(
mpi
%
irank
.EQ.
0
))
THEN
CALL
writeBasis
(
input
,
noco
,
kpts
,
atoms
,
sym
,
cell
,
enpara
,
vTot
,
mpi
,
DIMENSION
,
results
,
eig_id
,
oneD
)
CALL
writeBasis
(
input
,
noco
,
kpts
,
atoms
,
sym
,
cell
,
enpara
,
vTot
,
mpi
,
DIMENSION
,
results
,
eig_id
,
oneD
,
sphhar
,
stars
,
vacuum
)
END
IF
CALL
enpara
%
mix
(
mpi
,
atoms
,
vacuum
,
input
,
vTot
%
mt
(:,
0
,:,:),
vtot
%
vacz
)
...
...
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