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fleur
fleur
Commits
952e6cc9
Commit
952e6cc9
authored
May 03, 2016
by
Daniel Wortmann
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Bugfix in SOC: failed in case of atoms with different jri
parent
ae673d10
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1
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eigen_soc/sorad.f90
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eigen_soc/sorad.f90
View file @
952e6cc9
...
...
@@ -113,10 +113,10 @@ CONTAINS
IF
(
l
.GT.
0
)
THEN
! there is no spin-orbit for s-states
DO
i
=
1
,
2
DO
j
=
1
,
2
rsopp
(
ntyp
,
l
,
i
,
j
)
=
radso
(
p
(:
,
i
),
p
(:,
j
),
vso
(:
,
i
),
atoms
%
dx
(
ntyp
),
atoms
%
rmsh
(
1
,
ntyp
))
rsopdp
(
ntyp
,
l
,
i
,
j
)
=
radso
(
pd
(:
,
i
),
p
(:,
j
),
vso
(:
,
i
),
atoms
%
dx
(
ntyp
),
atoms
%
rmsh
(
1
,
ntyp
))
rsoppd
(
ntyp
,
l
,
i
,
j
)
=
radso
(
p
(:
,
i
),
pd
(:,
j
),
vso
(:
,
i
),
atoms
%
dx
(
ntyp
),
atoms
%
rmsh
(
1
,
ntyp
))
rsopdpd
(
ntyp
,
l
,
i
,
j
)
=
radso
(
pd
(:
,
i
),
pd
(:,
j
),
vso
(:
,
i
),
atoms
%
dx
(
ntyp
),
atoms
%
rmsh
(
1
,
ntyp
))
rsopp
(
ntyp
,
l
,
i
,
j
)
=
radso
(
p
(:
atoms
%
jri
(
ntyp
),
i
),
p
(:
atoms
%
jri
(
ntyp
),
j
),
vso
(:
atoms
%
jri
(
ntyp
)
,
i
),
atoms
%
dx
(
ntyp
),
atoms
%
rmsh
(
1
,
ntyp
))
rsopdp
(
ntyp
,
l
,
i
,
j
)
=
radso
(
pd
(:
atoms
%
jri
(
ntyp
),
i
),
p
(:
atoms
%
jri
(
ntyp
),
j
),
vso
(:
atoms
%
jri
(
ntyp
)
,
i
),
atoms
%
dx
(
ntyp
),
atoms
%
rmsh
(
1
,
ntyp
))
rsoppd
(
ntyp
,
l
,
i
,
j
)
=
radso
(
p
(:
atoms
%
jri
(
ntyp
),
i
),
pd
(:
atoms
%
jri
(
ntyp
),
j
),
vso
(:
atoms
%
jri
(
ntyp
)
,
i
),
atoms
%
dx
(
ntyp
),
atoms
%
rmsh
(
1
,
ntyp
))
rsopdpd
(
ntyp
,
l
,
i
,
j
)
=
radso
(
pd
(:
atoms
%
jri
(
ntyp
),
i
),
pd
(:
atoms
%
jri
(
ntyp
),
j
),
vso
(:
atoms
%
jri
(
ntyp
)
,
i
),
atoms
%
dx
(
ntyp
),
atoms
%
rmsh
(
1
,
ntyp
))
ENDDO
ENDDO
ENDIF
! l>0
...
...
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