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fleur
fleur
Commits
86f6c752
Commit
86f6c752
authored
Aug 31, 2017
by
Daniel Wortmann
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Merge branch 'develop' of fleur-git:fleur into develop
parents
b6fb7915
6ede0b11
Changes
1
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3 deletions
+5
-3
inpgen/atom_input.f
inpgen/atom_input.f
+5
-3
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inpgen/atom_input.f
View file @
86f6c752
...
...
@@ -63,7 +63,7 @@
INTEGER
::
lmax0
,
lnonsph0
,
jri0
,
ncst0
,
nlod0
,
llod
INTEGER
::
natomst
,
ncorest
,
nvalst
,
z
,
nlo0
INTEGER
::
xmlCoreStateNumber
,
lmaxdTemp
REAL
::
rmt0_def
,
dx0_def
,
bmu0_def
REAL
::
rmt0_def
,
dx0_def
,
bmu0_def
,
upReal
,
dnReal
REAL
::
rmt0
,
dx0
,
bmu0
,
zat0
,
id
,
electronsOnAtom
,
electronsLeft
LOGICAL
::
fatalerror
,
h_atom
,
h_allatoms
LOGICAL
::
idone
(
atoms
%
ntype
)
...
...
@@ -505,6 +505,8 @@ c in s and p states equal occupation of up and down states
ENDIF
up
=
j
dn
=
j
upReal
=
coreocc
(
i
,
n
)
/
2.0
dnReal
=
coreocc
(
i
,
n
)
/
2.0
END
IF
WRITE
(
27
,
'(4i3,i4,a1)'
)
coreqn
(
1
,
i
,
n
),
coreqn
(
2
,
i
,
n
),
up
,
dn
,
&
coreqn
(
1
,
i
,
n
),
lotype
(
lval
(
i
,
n
))
...
...
@@ -560,8 +562,8 @@ c in s and p states equal occupation of up and down states
! up = CEILING(coreocc(i,n)/2)
! dn = FLOOR(coreocc(i,n)/2)
! END SELECT
xmlCoreOccs
(
1
,
xmlCoreStateNumber
,
n
)
=
up
xmlCoreOccs
(
2
,
xmlCoreStateNumber
,
n
)
=
dn
xmlCoreOccs
(
1
,
xmlCoreStateNumber
,
n
)
=
up
Real
xmlCoreOccs
(
2
,
xmlCoreStateNumber
,
n
)
=
dn
Real
ENDDO
WRITE
(
6
,
*
)
'----------'
...
...
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