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fleur
fleur
Commits
8ccc8c30
Commit
8ccc8c30
authored
Jun 15, 2016
by
Daniel Wortmann
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Merge branch 'develop' of fleur-git:fleur into develop
parents
98f027f2
c93b69c1
Changes
1
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28 additions
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6 deletions
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-6
eigen/lodpot.f90
eigen/lodpot.f90
+28
-6
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eigen/lodpot.f90
View file @
8ccc8c30
...
...
@@ -148,8 +148,9 @@ CONTAINS
WRITE
(
attributes
(
6
),
'(f16.10)'
)
e
CALL
writeXMLElementForm
(
'atomicEP'
,(/
'atomType '
,
'spin '
,
'branch '
,&
'branchLowest '
,
'branchHeighest'
,
'value '
/),&
attributes
,
reshape
((/
10
,
4
,
6
,
12
,
14
,
5
,
6
,
1
,
3
,
16
,
16
,
16
/),(/
6
,
2
/)))
WRITE
(
6
,
'(a6,i3,i2,a1,a12,f6.2,a3,f6.2,a13,f8.4)'
)
' Atom'
,
n
,
nqn
(
l
),
ch
(
l
),
' branch from'
,
e_lo
,
' to'
,
e_up
,
' htr. ; e_l ='
,
e
attributes
,
reshape
((/
12
,
4
,
6
,
12
,
14
,
5
,
6
,
1
,
3
,
16
,
16
,
16
/),(/
6
,
2
/)))
WRITE
(
6
,
'(a6,i3,i2,a1,a12,f6.2,a3,f6.2,a13,f8.4)'
)
' Atom'
,
n
,
nqn
(
l
),
ch
(
l
),
' branch from'
,&
e_lo
,
' to'
,
e_up
,
' htr. ; e_l ='
,
e
ENDIF
IF
(
l
.EQ.
3
)
THEN
el
(
4
:
atoms
%
lmax
(
n
),
n
,
jsp
)
=
el
(
3
,
n
,
jsp
)
...
...
@@ -240,7 +241,17 @@ CONTAINS
END
DO
IF
(
mpi
%
irank
==
0
)
THEN
WRITE
(
6
,
'(a7,i3,i2,a1,a12,f7.2,a4,f7.2,a5)'
)
" Atom "
,
n
,
nqn
(
l
),
ch
(
l
),
" branch, D = "
,
ldmt
,
" at "
,
e
,
" htr."
attributes
=
''
WRITE
(
attributes
(
1
),
'(i0)'
)
n
WRITE
(
attributes
(
2
),
'(i0)'
)
jsp
WRITE
(
attributes
(
3
),
'(i0,a1)'
)
ABS
(
nqn
(
l
)),
ch
(
l
)
WRITE
(
attributes
(
4
),
'(f16.10)'
)
ldmt
WRITE
(
attributes
(
5
),
'(f16.10)'
)
e
CALL
writeXMLElementForm
(
'heAtomicEP'
,(/
'atomType '
,
'spin '
,
'branch '
,&
'logDerivMT '
,
'value '
/),&
attributes
(
1
:
5
),
reshape
((/
10
,
4
,
6
,
12
,
5+34
,
6
,
1
,
3
,
16
,
16
/),(/
5
,
2
/)))
WRITE
(
6
,
'(a7,i3,i2,a1,a12,f7.2,a4,f7.2,a5)'
)
" Atom "
,
n
,
nqn
(
l
),
ch
(
l
),
" branch, D = "
,&
ldmt
,
" at "
,
e
,
" htr."
ENDIF
el
(
l
,
n
,
jsp
)
=
e
...
...
@@ -313,8 +324,9 @@ CONTAINS
WRITE
(
attributes
(
6
),
'(f16.10)'
)
e
CALL
writeXMLElementForm
(
'loAtomicEP'
,(/
'atomType '
,
'spin '
,
'branch '
,&
'branchLowest '
,
'branchHeighest'
,
'value '
/),&
attributes
,
reshape
((/
8
,
4
,
6
,
12
,
14
,
5
,
6
,
1
,
3
,
16
,
16
,
16
/),(/
6
,
2
/)))
WRITE
(
6
,
'(a6,i3,i2,a1,a12,f6.2,a3,f6.2,a13,f8.4)'
)
' Atom'
,
n
,
nqn_lo
(
ilo
),
ch
(
l
),
' branch from'
,
e_lo
,
' to'
,
e_up
,
' htr. ; e_l ='
,
e
attributes
,
reshape
((/
10
,
4
,
6
,
12
,
14
,
5
,
6
,
1
,
3
,
16
,
16
,
16
/),(/
6
,
2
/)))
WRITE
(
6
,
'(a6,i3,i2,a1,a12,f6.2,a3,f6.2,a13,f8.4)'
)
' Atom'
,
n
,
nqn_lo
(
ilo
),
ch
(
l
),
' branch from'
,&
e_lo
,
' to'
,
e_up
,
' htr. ; e_l ='
,
e
ENDIF
...
...
@@ -400,7 +412,17 @@ CONTAINS
IF
(
mpi
%
irank
==
0
)
THEN
WRITE
(
6
,
'(a6,i3,i2,a1,a12,f6.2,a4,f6.2,a5)'
)
' Atom'
,
n
,
ABS
(
nqn_lo
(
ilo
)),
ch
(
l
),
' branch, D = '
,
ldmt
,
' at '
,
e
,
' htr.'
attributes
=
''
WRITE
(
attributes
(
1
),
'(i0)'
)
n
WRITE
(
attributes
(
2
),
'(i0)'
)
jsp
WRITE
(
attributes
(
3
),
'(i0,a1)'
)
ABS
(
nqn_lo
(
ilo
)),
ch
(
l
)
WRITE
(
attributes
(
4
),
'(f16.10)'
)
ldmt
WRITE
(
attributes
(
5
),
'(f16.10)'
)
e
CALL
writeXMLElementForm
(
'heloAtomicEP'
,(/
'atomType '
,
'spin '
,
'branch '
,&
'logDerivMT '
,
'value '
/),&
attributes
(
1
:
5
),
reshape
((/
8
,
4
,
6
,
12
,
5+34
,
6
,
1
,
3
,
16
,
16
/),(/
5
,
2
/)))
WRITE
(
6
,
'(a6,i3,i2,a1,a12,f6.2,a4,f6.2,a5)'
)
' Atom'
,
n
,
ABS
(
nqn_lo
(
ilo
)),
ch
(
l
),&
' branch, D = '
,
ldmt
,
' at '
,
e
,
' htr.'
ENDIF
ello
(
ilo
,
n
,
jsp
)
=
e
...
...
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