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fleur
fleur
Commits
fc844bf3
Commit
fc844bf3
authored
Aug 20, 2018
by
Gregor Michalicek
Browse files
Fix wrong size of zmat in hybrid/hf_setup.F90
parent
deccfe43
Changes
1
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Inline
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hybrid/hf_setup.F90
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fc844bf3
...
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@@ -46,6 +46,7 @@ SUBROUTINE hf_setup(hybrid,input,sym,kpts,DIMENSION,atoms,mpi,noco,cell,oneD,res
! local scalars
INTEGER
::
ok
,
nk
,
nrec1
,
i
,
j
,
ll
,
l1
,
l2
,
ng
,
itype
,
n
,
l
,
n1
,
n2
,
nn
INTEGER
::
nbasfcn
! local arrays
...
...
@@ -85,14 +86,17 @@ SUBROUTINE hf_setup(hybrid,input,sym,kpts,DIMENSION,atoms,mpi,noco,cell,oneD,res
#endif
nrec1
=
kpts
%
nkpt
*
(
jsp
-1
)
+
nk
CALL
zMat
(
nk
)
%
init
(
l_real
,
dimension
%
nbasfcn
,
dimension
%
neigd2
)
CALL
lapw
%
init
(
input
,
noco
,
kpts
,
atoms
,
sym
,
nk
,
cell
,
sym
%
zrfs
)
nbasfcn
=
MERGE
(
lapw
%
nv
(
1
)
+
lapw
%
nv
(
2
)
+2
*
atoms
%
nlotot
,
lapw
%
nv
(
1
)
+
atoms
%
nlotot
,
noco
%
l_noco
)
CALL
zMat
(
nk
)
%
init
(
l_real
,
nbasfcn
,
dimension
%
neigd2
)
CALL
read_eig
(
eig_id_hf
,
nk
,
jsp
,
zmat
=
zMat
(
nk
))
eig_irr
(:,
nk
)
=
results
%
eig
(:,
nk
,
jsp
)
hybrid
%
ne_eig
(
nk
)
=
results
%
neig
(
nk
,
jsp
)
END
DO
!Allocate further space
DO
nk
=
kpts
%
nkpt
+1
,
kpts
%
nkptf
CALL
zMat
(
nk
)
%
init
(
l_real
,
dimension
%
nbasfcn
,
dimension
%
neigd2
)
nbasfcn
=
zMat
(
kpts
%
bkp
(
nk
))
%
matsize1
CALL
zMat
(
nk
)
%
init
(
l_real
,
nbasfcn
,
dimension
%
neigd2
)
END
DO
!determine degenerate states at each k-point
...
...
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