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Commits
8202ed19
Commit
8202ed19
authored
Jul 26, 2019
by
Daniel Wortmann
1
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Fixes for first variation SOC
parent
0991952b
Changes
3
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3 changed files
with
13 additions
and
8 deletions
+13
-8
cdn_mt/orbMagMoms.f90
cdn_mt/orbMagMoms.f90
+10
-5
eigen/hs_int.F90
eigen/hs_int.F90
+2
-2
eigen/vacfun.f90
eigen/vacfun.f90
+1
-1
No files found.
cdn_mt/orbMagMoms.f90
View file @
8202ed19
...
...
@@ -31,16 +31,21 @@ SUBROUTINE orbMagMoms(input,atoms,noco,clmom)
WRITE
(
6
,
FMT
=
9020
)
CALL
openXMLElement
(
'orbitalMagneticMomentsInMTSpheres'
,(/
'units'
/),(/
'muBohr'
/))
DO
iType
=
1
,
atoms
%
ntype
IF
(
noco
%
l_noco
)
THEN
thetai
=
noco
%
beta
(
iType
)
phii
=
noco
%
alph
(
iType
)
END
IF
! magn. moment(-)
slxmom
=
clmom
(
1
,
iType
,
1
)
+
clmom
(
1
,
iType
,
2
)
slymom
=
clmom
(
2
,
iType
,
1
)
+
clmom
(
2
,
iType
,
2
)
slmom
=
clmom
(
3
,
iType
,
1
)
+
clmom
(
3
,
iType
,
2
)
IF
(
noco
%
l_noco
)
THEN
thetai
=
noco
%
beta
(
iType
)
phii
=
noco
%
alph
(
iType
)
!Fix of sign of moment in first variation calculations. Perhaps it would be better to understand this :-(
slxmom
=
-1
*
slxmom
slymom
=
-1
*
slymom
slmom
=
-1
*
slmom
END
IF
! rotation: orbital moment || spin moment (extended to incude phi - hopefully)
slmom
=
cos
(
thetai
)
*
slmom
+
sin
(
thetai
)
*
(
cos
(
phii
)
*
slxmom
+
sin
(
phii
)
*
slymom
)
clmom
(
3
,
iType
,
1
)
=
cos
(
thetai
)
*
clmom
(
3
,
iType
,
1
)
+
&
...
...
eigen/hs_int.F90
View file @
8202ed19
...
...
@@ -48,13 +48,13 @@ CONTAINS
ii
=
-1
*
ii
in
=
stars
%
ig
(
ii
(
1
),
ii
(
2
),
ii
(
3
))
IF
(
in
.EQ.
0
)
CYCLE
th
=
stars
%
rgphs
(
ii
(
1
),
ii
(
2
),
ii
(
3
))
*
CONJG
(
vpw
(
in
,
3
)
)
th
=
stars
%
rgphs
(
ii
(
1
),
ii
(
2
),
ii
(
3
))
*
vpw
(
in
,
3
)
ts
=
0.0
ELSEIF
(
ispin
==
2.
and
.
jspin
==
1
)
THEN
! ii = -1*ii
in
=
stars
%
ig
(
ii
(
1
),
ii
(
2
),
ii
(
3
))
IF
(
in
.EQ.
0
)
CYCLE
th
=
stars
%
rgphs
(
ii
(
1
),
ii
(
2
),
ii
(
3
))
*
vpw
(
in
,
3
)
th
=
stars
%
rgphs
(
ii
(
1
),
ii
(
2
),
ii
(
3
))
*
conjg
(
vpw
(
in
,
3
)
)
ts
=
0.0
ELSE
!--> determine index and phase factor
...
...
eigen/vacfun.f90
View file @
8202ed19
...
...
@@ -53,7 +53,7 @@ CONTAINS
REAL
u
(
vacuum
%
nmzd
,
size
(
duz
,
1
),
input
%
jspins
),
ud
(
vacuum
%
nmzd
,
size
(
duz
,
1
),
input
%
jspins
)
REAL
v
(
3
),
x
(
vacuum
%
nmzd
),
qssbti
(
2
,
2
)
! ..
fac
=
MERGE
(
1.0
,
-1.0
,
jspin1
<
=
jspin2
)
fac
=
MERGE
(
1.0
,
-1.0
,
jspin1
>
=
jspin2
)
ipot
=
MERGE
(
jspin1
,
3
,
jspin1
==
jspin2
)
tuuv
=
0.0
;
tudv
=
0.0
;
tddv
=
0.0
;
tduv
=
0.0
...
...
Daniel Wortmann
@wortmann
mentioned in issue
#288 (closed)
·
Jul 26, 2019
mentioned in issue
#288 (closed)
mentioned in issue #288
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