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fleur
fleur
Commits
6532d61b
Commit
6532d61b
authored
Feb 14, 2017
by
Daniel Wortmann
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Bugfixes: eigenso -> broke SOC, strgn -> variable not initialized
parent
19972b45
Changes
3
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3 changed files
with
11 additions
and
17 deletions
+11
-17
eigen_soc/eigenso.f90
eigen_soc/eigenso.f90
+1
-1
init/strgn.f90
init/strgn.f90
+10
-9
io/eig66_mem.F90
io/eig66_mem.F90
+0
-7
No files found.
eigen_soc/eigenso.f90
View file @
6532d61b
...
...
@@ -264,7 +264,7 @@ CONTAINS
eig
=
eig_so
(:
nsz
))
ELSE
zmat
%
nbasfcn
=
size
(
eig_
so
,
1
)
zmat
%
nbasfcn
=
size
(
z
so
,
1
)
allocate
(
zmat
%
z_c
(
zmat
%
nbasfcn
,
nsz
))
zmat
%
l_real
=
.false.
zmat
%
nbands
=
nsz
...
...
init/strgn.f90
View file @
6532d61b
...
...
@@ -317,10 +317,11 @@ CONTAINS
!
!---> store number of star with respect to z-index in igz
!
ngz
=
izmax
-
izmin
+
1
DO
k
=
1
,
stars
%
ng3
igz
(
k
)
=
stars
%
kv3
(
3
,
k
)
-
izmin
+
1
ENDDO
!ngz = izmax - izmin + 1
!DO k = 1,stars%ng3
! igz(k) = stars%kv3(3,k) - izmin + 1
!ENDDO
igz
=
0
;
ngz
=
0
;
izmin
=
0
;
izmax
=
0
!---> generate all star members
!+gu
...
...
@@ -767,11 +768,11 @@ CONTAINS
!
!---> store number of star with respect to z-index in igz
!
ngz
=
izmax
-
izmin
+
1
DO
k
=
1
,
stars
%
ng3
igz
(
k
)
=
stars
%
kv3
(
3
,
k
)
-
izmin
+
1
ENDDO
!
ngz = izmax - izmin + 1
!
DO k = 1,stars%ng3
!
igz(k) = stars%kv3(3,k) - izmin + 1
!
ENDDO
igz
=
0
;
ngz
=
0
;
izmax
=
0
;
izmin
=
0
!---> generate all star members
!+gu
kidx
=
0
...
...
io/eig66_mem.F90
View file @
6532d61b
...
...
@@ -66,10 +66,8 @@ CONTAINS
ALLOCATE
(
d
%
eig_eig
(
neig
,
jspins
*
nkpts
))
!d%eig_vec
if
(
l_real
.and..not.
l_soc
)
THEN
print
*
,
"Allocate real in eig66_mem"
ALLOCATE
(
d
%
eig_vecr
(
nmat
*
neig
,
length
*
nkpts
))
else
print
*
,
"Allocate complex in eig66_mem"
ALLOCATE
(
d
%
eig_vecc
(
nmat
*
neig
,
length
*
nkpts
))
endif
length
=
length
*
nkpts
...
...
@@ -270,9 +268,6 @@ CONTAINS
IF
(
PRESENT
(
eig
))
THEN
eig
=
0.0
eig
=
d
%
eig_eig
(:
SIZE
(
eig
),
nrec
)
!print *,"R-eig:",nrec,shape(eig)
!print*,"R-eig(data):",shape(d%eig_eig)
!print*,"R:",eig
ENDIF
!data from d%eig_vec
...
...
@@ -338,8 +333,6 @@ CONTAINS
!data from d%eig_eig
IF
(
PRESENT
(
eig
))
THEN
d
%
eig_eig
(:
SIZE
(
eig
),
nrec
)
=
eig
!print*,"W-eig:",nrec,shape(eig)
!print*,"W:",eig
ENDIF
!data from d%eig_vec
IF
(
PRESENT
(
zmat
))
THEN
...
...
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