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fleur
fleur
Commits
8e05e3c2
Commit
8e05e3c2
authored
May 04, 2016
by
Daniel Wortmann
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Added some initializitation in SOC part
parent
2437cb7a
Changes
2
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with
19 additions
and
10 deletions
+19
-10
eigen_soc/soinit.f90
eigen_soc/soinit.f90
+9
-0
eigen_soc/sorad.f90
eigen_soc/sorad.f90
+10
-10
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eigen_soc/soinit.f90
View file @
8e05e3c2
...
...
@@ -41,6 +41,15 @@ CONTAINS
! .. Local Arrays ..
REAL
vr0
(
atoms
%
jmtd
,
size
(
vr
,
4
))
! ..
rsopp
=
0.0
rsoppd
=
0.0
rsopdp
=
0.0
rsopdpd
=
0.0
rsoplop
=
0.0
rsoplopd
=
0.0
rsopdplo
=
0.0
rsopplo
=
0.0
rsoploplop
=
0.0
DO
n
=
1
,
atoms
%
ntype
vr0
=
0.0
vr0
(:
atoms
%
jri
(
n
),:)
=
vr
(:
atoms
%
jri
(
n
),
0
,
n
,:)
...
...
eigen_soc/sorad.f90
View file @
8e05e3c2
...
...
@@ -28,15 +28,15 @@ CONTAINS
! ..
! .. Array Arguments ..
REAL
,
INTENT
(
IN
)
::
vr
(:,:)
!(atoms%jmtd,dimension%jspd),
REAL
,
INTENT
(
OUT
)
::
rsopp
(
atoms
%
ntypd
,
atoms
%
lmaxd
,
2
,
2
)
REAL
,
INTENT
(
OUT
)
::
rsoppd
(
atoms
%
ntypd
,
atoms
%
lmaxd
,
2
,
2
)
REAL
,
INTENT
(
OUT
)
::
rsopdp
(
atoms
%
ntypd
,
atoms
%
lmaxd
,
2
,
2
)
REAL
,
INTENT
(
OUT
)
::
rsopdpd
(
atoms
%
ntypd
,
atoms
%
lmaxd
,
2
,
2
)
REAL
,
INTENT
(
OUT
)
::
rsoplop
(
atoms
%
ntypd
,
atoms
%
nlod
,
2
,
2
)
REAL
,
INTENT
(
OUT
)
::
rsoplopd
(
atoms
%
ntypd
,
atoms
%
nlod
,
2
,
2
)
REAL
,
INTENT
(
OUT
)
::
rsopdplo
(
atoms
%
ntypd
,
atoms
%
nlod
,
2
,
2
)
REAL
,
INTENT
(
OUT
)
::
rsopplo
(
atoms
%
ntypd
,
atoms
%
nlod
,
2
,
2
)
REAL
,
INTENT
(
OUT
)
::
rsoploplop
(
atoms
%
ntypd
,
atoms
%
nlod
,
atoms
%
nlod
,
2
,
2
)
REAL
,
INTENT
(
IN
OUT
)
::
rsopp
(
atoms
%
ntypd
,
atoms
%
lmaxd
,
2
,
2
)
REAL
,
INTENT
(
IN
OUT
)
::
rsoppd
(
atoms
%
ntypd
,
atoms
%
lmaxd
,
2
,
2
)
REAL
,
INTENT
(
IN
OUT
)
::
rsopdp
(
atoms
%
ntypd
,
atoms
%
lmaxd
,
2
,
2
)
REAL
,
INTENT
(
IN
OUT
)
::
rsopdpd
(
atoms
%
ntypd
,
atoms
%
lmaxd
,
2
,
2
)
REAL
,
INTENT
(
IN
OUT
)
::
rsoplop
(
atoms
%
ntypd
,
atoms
%
nlod
,
2
,
2
)
REAL
,
INTENT
(
IN
OUT
)
::
rsoplopd
(
atoms
%
ntypd
,
atoms
%
nlod
,
2
,
2
)
REAL
,
INTENT
(
IN
OUT
)
::
rsopdplo
(
atoms
%
ntypd
,
atoms
%
nlod
,
2
,
2
)
REAL
,
INTENT
(
IN
OUT
)
::
rsopplo
(
atoms
%
ntypd
,
atoms
%
nlod
,
2
,
2
)
REAL
,
INTENT
(
IN
OUT
)
::
rsoploplop
(
atoms
%
ntypd
,
atoms
%
nlod
,
atoms
%
nlod
,
2
,
2
)
! ..
! .. Local Scalars ..
REAL
ddn1
,
e
,
ulops
,
dulops
,
duds1
...
...
@@ -48,7 +48,7 @@ CONTAINS
REAL
,
ALLOCATABLE
::
filo
(:,:)
REAL
,
ALLOCATABLE
::
v0
(:),
vso
(:,:),
qlo
(:,:)
! ..
IF
(
atoms
%
jri
(
ntyp
)
>
atoms
%
jmtd
)
CALL
juDFT_error
(
"atoms%jri(ntyp).GT.atoms%jmtd"
,
calledby
=
"sorad"
)
ALLOCATE
(
p
(
atoms
%
jmtd
,
2
),
pd
(
atoms
%
jmtd
,
2
),
q
(
atoms
%
jmtd
,
2
),
plo
(
atoms
%
jmtd
,
2
),
fint
(
atoms
%
jmtd
),&
&
qlo
(
atoms
%
jmtd
,
2
),
plop
(
atoms
%
jmtd
,
2
),
qd
(
atoms
%
jmtd
,
2
),
v0
(
atoms
%
jmtd
),
vso
(
atoms
%
jmtd
,
2
)
)
...
...
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