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fleur
fleur
Commits
e2aa49af
Commit
e2aa49af
authored
Jun 16, 2016
by
Gregor Michalicek
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Write out orbital magnetic moments to out.xml
Note: This is not yet tested.
parent
07fcfc3e
Changes
2
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2 changed files
with
11 additions
and
1 deletion
+11
-1
fermi/fermie.F90
fermi/fermie.F90
+1
-1
main/cdngen.f90
main/cdngen.f90
+10
-0
No files found.
fermi/fermie.F90
View file @
e2aa49af
...
...
@@ -231,7 +231,7 @@ CONTAINS
attributes
=
''
WRITE
(
attributes
(
1
),
'(f20.10)'
)
results
%
ef
WRITE
(
attributes
(
2
),
'(a)'
)
'
h
tr'
WRITE
(
attributes
(
2
),
'(a)'
)
'
H
tr'
IF
(
mpi
%
irank
.EQ.
0
)
CALL
writeXMLElement
(
'FermiEnergy'
,(/
'value'
,
'units'
/),
attributes
(
1
:
2
))
RETURN
...
...
main/cdngen.f90
View file @
e2aa49af
...
...
@@ -414,6 +414,7 @@ enddo
phii
=
noco
%
phi
WRITE
(
6
,
FMT
=
9020
)
WRITE
(
16
,
FMT
=
9020
)
CALL
openXMLElement
(
'orbitalMagneticMomentsInMTSpheres'
,(/
'units'
/),(/
'muBohr'
/))
DO
n
=
1
,
atoms
%
ntype
IF
(
noco
%
l_noco
)
THEN
thetai
=
noco
%
beta
(
n
)
...
...
@@ -435,9 +436,18 @@ enddo
(
cos
(
phii
)
*
clmom
(
1
,
n
,
2
)
+
sin
(
phii
)
*
clmom
(
2
,
n
,
2
))
WRITE
(
6
,
FMT
=
8030
)
n
,
slmom
,(
clmom
(
3
,
n
,
j
),
j
=
1
,
2
)
WRITE
(
16
,
FMT
=
8030
)
n
,
slmom
,(
clmom
(
3
,
n
,
j
),
j
=
1
,
2
)
attributes
=
''
WRITE
(
attributes
(
1
),
'(i0)'
)
n
WRITE
(
attributes
(
2
),
'(f15.10)'
)
slmom
WRITE
(
attributes
(
3
),
'(f15.10)'
)
clmom
(
3
,
n
,
1
)
WRITE
(
attributes
(
4
),
'(f15.10)'
)
clmom
(
3
,
n
,
2
)
CALL
writeXMLElementFormPoly
(
'orbMagMoment'
,(/
'atomType '
,
'moment '
,
'spinUpCharge '
,&
'spinDownCharge'
/),&
attributes
,
reshape
((/
8
,
6
,
12
,
14
,
6
,
15
,
15
,
15
/),(/
4
,
2
/)))
! WRITE (16,FMT=8030) n,slxmom,(clmom(1,n,j),j=1,2)
! WRITE (16,FMT=8030) n,slymom,(clmom(2,n,j),j=1,2)
END
DO
CALL
closeXMLElement
(
'orbitalMagneticMomentsInMTSpheres'
)
END
IF
END
IF
! block 2 unnecessary for slicing: end
...
...
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