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fleur
fleur
Commits
f9f135c7
Commit
f9f135c7
authored
Feb 01, 2019
by
Gregor Michalicek
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Another bugfix in io/writeBasis.F90
parent
acc6ebf5
Changes
1
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6 additions
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6 deletions
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-6
io/writeBasis.F90
io/writeBasis.F90
+6
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io/writeBasis.F90
View file @
f9f135c7
...
...
@@ -457,10 +457,10 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
IF
(
abs
(
bk
(
2
))
.LT.
1e-7
)
bk
(
2
)
=
abs
(
bk
(
2
))
IF
(
abs
(
bk
(
3
))
.LT.
1e-7
)
bk
(
3
)
=
abs
(
bk
(
3
))
!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_'
,
bk
(
1
),
','
,
bk
(
2
),
','
,
bk
(
3
)
CALL
h5lexists_f
(
file
ID
,
TRIM
(
ADJUSTL
(
kpt_name
)),
link_exists
,
hdfError
)
write
(
kpt_name
,
'(
a,f12.10,a,f12.10,a,f12.10)'
)
'/kpt_'
,
bk
(
1
),
','
,
bk
(
2
),
','
,
bk
(
3
)
CALL
h5lexists_f
(
jspGroup
ID
,
TRIM
(
ADJUSTL
(
kpt_name
)),
link_exists
,
hdfError
)
IF
(
link_exists
)
CYCLE
CALL
h5gcreate_f
(
file
ID
,
TRIM
(
ADJUSTL
(
kpt_name
)),
kptGroupID
,
hdfError
)
CALL
h5gcreate_f
(
jspGroup
ID
,
TRIM
(
ADJUSTL
(
kpt_name
)),
kptGroupID
,
hdfError
)
!--------------------abcoff, zmat, eig output here-------------------
!,results%neig(nk,jsp),results%eig(:,nk,jsp)
numbands
=
results
%
neig
(
nk
,
jsp
)
...
...
@@ -493,7 +493,7 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
EXIT
END
IF
END
DO
write
(
*
,
*
)
numbands
,
ndbands
write
(
*
,
*
)
numbands
,
ndbands
numbands
=
ndbands
!------------------------setting variables numbands and nbasfcn end -------------------
!CALL read_eig(eig_id,nk,jsp,eig=results%eig(:,nk,jsp),zmat=zMat)
...
...
@@ -517,8 +517,8 @@ write(*,*)numbands,ndbands
ELSE
AllOCATE
(
output3
(
2
,
nbasfcn
,
numbands
))
! SIZE(zMat%data_c,1),SIZE(zMat%data_c,2)
output3
(
1
,:,:)
=
REAL
(
zMat
%
data_c
(:,:))
output3
(
2
,:,:)
=
AIMAG
(
zMat
%
data_c
(:,:))
output3
(
1
,:,:)
=
REAL
(
zMat
%
data_c
(:,:
numbands
))
output3
(
2
,:,:)
=
AIMAG
(
zMat
%
data_c
(:,:
numbands
))
dims
(:
3
)
=
(/
2
,
nbasfcn
,
numbands
/)
dimsInt
=
dims
CALL
h5screate_simple_f
(
3
,
dims
(:
3
),
zmatSpaceID
,
hdfError
)
...
...
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