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fleur
fleur
Commits
19de5dee
Commit
19de5dee
authored
Mar 01, 2019
by
Matthias Redies
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indent that too
parent
e37dde81
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optional/atom2.f90
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optional/atom2.f90
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19de5dee
...
...
@@ -256,33 +256,33 @@ CONTAINS
!
! output
!
WRITE
(
6
,
FMT
=
8030
)
dist
conv
=
.false.
WRITE
(
6
,
FMT
=
8030
)
dist
conv
=
.false.
! list eigenvalues
190
IF
(
conv
)
WRITE
(
6
,
FMT
=
8040
)
it
,
dist
DO
ispin
=
1
,
input
%
jspins
WRITE
(
6
,
'(a8,i2)'
)
'spin No.'
,
ispin
DO
k
=
1
,
nst
fj
=
iabs
(
kappa
(
k
))
-
0.5e0
l
=
fj
+
0.5e0
*
isign
(
1
,
kappa
(
k
))
+
0.01e0
lnum
(
k
)
=
l
WRITE
(
6
,
FMT
=
8050
)
nprnc
(
k
),
kappa
(
k
),
l
,
fj
,&
&
occ
(
k
,
ispin
),
eig
(
k
,
ispin
),
rev
(
k
,
ispin
)
ENDDO
190
IF
(
conv
)
WRITE
(
6
,
FMT
=
8040
)
it
,
dist
DO
ispin
=
1
,
input
%
jspins
WRITE
(
6
,
'(a8,i2)'
)
'spin No.'
,
ispin
DO
k
=
1
,
nst
fj
=
iabs
(
kappa
(
k
))
-
0.5e0
l
=
fj
+
0.5e0
*
isign
(
1
,
kappa
(
k
))
+
0.01e0
lnum
(
k
)
=
l
WRITE
(
6
,
FMT
=
8050
)
nprnc
(
k
),
kappa
(
k
),
l
,
fj
,&
&
occ
(
k
,
ispin
),
eig
(
k
,
ispin
),
rev
(
k
,
ispin
)
ENDDO
!
!---> guess enpara if it doesn't exist, using floating energy parameters
!
i
=
atoms
%
jri
(
ntyp
)
-
(
log
(
4.0
)/
atoms
%
dx
(
ntyp
)
+
1.51
)
vbar
(
ispin
)
=
vr1
(
i
,
ispin
)/(
rnot
*
exp
(
atoms
%
dx
(
ntyp
)
*
(
i
-
1
)))
WRITE
(
6
,
'(/,
''
reference energy =
''
,2f12.6,/)'
)
vbar
(
ispin
)
ENDDO
i
=
atoms
%
jri
(
ntyp
)
-
(
log
(
4.0
)/
atoms
%
dx
(
ntyp
)
+
1.51
)
vbar
(
ispin
)
=
vr1
(
i
,
ispin
)/(
rnot
*
exp
(
atoms
%
dx
(
ntyp
)
*
(
i
-
1
)))
WRITE
(
6
,
'(/,
''
reference energy =
''
,2f12.6,/)'
)
vbar
(
ispin
)
ENDDO
8030
FORMAT
(
/
,
/
,
/
,
' $$$ error: not converged, dist='
,
f10.6
,
/
)
8040
FORMAT
(
/
,
/
,
3x
,
'converged in'
,
i4
,
' iterations to a distance of'
,
&
&
e12.5
,
' har'
,
/
,
/
,
3x
,
'n kappa l j '
,
5x
,
&
&
'occ. eigenvalue (har) <r> '
,
/
)
8050
FORMAT
(
3x
,
i1
,
i5
,
i5
,
f6.1
,
2
(
3x
,
f7.2
,
1x
,
2f12.6
))
8060
FORMAT
(
'it,dist,p='
,
i4
,
2f12.5
)
8030
FORMAT
(
/
,
/
,
/
,
' $$$ error: not converged, dist='
,
f10.6
,
/
)
8040
FORMAT
(
/
,
/
,
3x
,
'converged in'
,
i4
,
' iterations to a distance of'
,
&
&
e12.5
,
' har'
,
/
,
/
,
3x
,
'n kappa l j '
,
5x
,
&
&
'occ. eigenvalue (har) <r> '
,
/
)
8050
FORMAT
(
3x
,
i1
,
i5
,
i5
,
f6.1
,
2
(
3x
,
f7.2
,
1x
,
2f12.6
))
8060
FORMAT
(
'it,dist,p='
,
i4
,
2f12.5
)
END
SUBROUTINE
atom2
END
MODULE
m_atom2
END
SUBROUTINE
atom2
END
MODULE
m_atom2
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