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fleur
fleur
Commits
f58b6436
Commit
f58b6436
authored
Jun 09, 2016
by
Gregor Michalicek
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Write out core states to out.xml
parent
8da72917
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1
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-1
core/cored.F90
core/cored.F90
+30
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core/cored.F90
View file @
f58b6436
...
...
@@ -17,6 +17,7 @@ CONTAINS
USE
m_setcor
USE
m_differ
USE
m_types
USE
m_xmlOutput
IMPLICIT
NONE
TYPE
(
t_dimension
),
INTENT
(
IN
)
::
DIMENSION
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
...
...
@@ -42,6 +43,8 @@ CONTAINS
REAL
occ
(
DIMENSION
%
nstd
),
a
(
DIMENSION
%
msh
),
b
(
DIMENSION
%
msh
),
ain
(
DIMENSION
%
msh
),
ahelp
(
DIMENSION
%
msh
)
REAL
occ_h
(
DIMENSION
%
nstd
,
2
)
INTEGER
kappa
(
DIMENSION
%
nstd
),
nprnc
(
DIMENSION
%
nstd
)
CHARACTER
(
LEN
=
20
)
::
attributes
(
6
)
REAL
stateEnergies
(
29
)
! ..
c
=
c_light
(
1.0
)
seig
=
0.
...
...
@@ -143,6 +146,7 @@ CONTAINS
IF
(
input
%
gw
.EQ.
1
.OR.
input
%
gw
.EQ.
3
)&
&
WRITE
(
15
)
nst
,
atoms
%
rmsh
(
1
:
atoms
%
jri
(
jatom
),
jatom
)
stateEnergies
=
0.0
DO
korb
=
1
,
nst
!#ifndef CPP_CORE
IF
(
occ
(
korb
)
.EQ.
0
)
CYCLE
...
...
@@ -154,6 +158,7 @@ CONTAINS
fl
=
fj
+
(
.5e0
)
*
isign
(
1
,
kappa
(
korb
))
e
=
-2
*
(
z
/
(
fn
+
fl
))
**
2
CALL
differ
(
fn
,
fl
,
fj
,
c
,
z
,
dxx
,
rnot
,
rn
,
d
,
ncmsh
,
vrd
,
e
,
a
,
b
,
ierr
)
stateEnergies
(
korb
)
=
e
WRITE
(
6
,
FMT
=
8010
)
fn
,
fl
,
fj
,
e
,
weight
WRITE
(
16
,
FMT
=
8010
)
fn
,
fl
,
fj
,
e
,
weight
IF
(
ierr
/
=
0
)
CALL
juDFT_error
(
"error in core-level routine"
,
calledby
=
"cored"
)
...
...
@@ -208,7 +213,31 @@ CONTAINS
WRITE
(
16
,
FMT
=
8020
)
q
/
input
%
jspins
!-sb
qint
(
jatom
,
jspin
)
=
q
*
atoms
%
neq
(
jatom
)
attributes
=
''
WRITE
(
attributes
(
1
),
'(i0)'
)
jatom
WRITE
(
attributes
(
2
),
'(i0)'
)
NINT
(
z
)
WRITE
(
attributes
(
3
),
'(i0)'
)
jspin
WRITE
(
attributes
(
4
),
'(f20.10)'
)
tec
WRITE
(
attributes
(
5
),
'(f20.10)'
)
sume
WRITE
(
attributes
(
6
),
'(f14.10)'
)
q
/
input
%
jspins
CALL
openXMLElementForm
(
'coreStates'
,(/
'atomType '
,
'atomicNumber '
,
'spin '
,
'kinEnergy '
,&
'eigenvalueSum'
,
'lostElectrons'
/),&
attributes
,
reshape
((/
8
,
12
,
4
,
9
,
13
,
13
,
6
,
3
,
1
,
20
,
20
,
14
/),(/
6
,
2
/)))
DO
korb
=
1
,
atoms
%
ncst
(
jatom
)
fj
=
iabs
(
kappa
(
korb
))
-
.5e0
weight
=
2
*
fj
+
1.e0
IF
(
bmu
>
99.
)
weight
=
occ
(
korb
)
fl
=
fj
+
(
.5e0
)
*
isign
(
1
,
kappa
(
korb
))
attributes
=
''
WRITE
(
attributes
(
1
),
'(i0)'
)
nprnc
(
korb
)
WRITE
(
attributes
(
2
),
'(i0)'
)
fl
WRITE
(
attributes
(
3
),
'(f4.1)'
)
fj
WRITE
(
attributes
(
4
),
'(f20.10)'
)
stateEnergies
(
korb
)
WRITE
(
attributes
(
5
),
'(f15.10)'
)
weight
CALL
writeXMLElementForm
(
'state'
,(/
'n '
,
'l '
,
'j '
,
'energy'
,
'weight'
/),&
attributes
(
1
:
5
),
reshape
((/
1
,
1
,
1
,
6
,
9
,
2
,
2
,
4
,
20
,
15
/),(/
5
,
2
/)))
END
DO
CALL
closeXMLElement
(
'coreStates'
)
ENDDO
#ifdef CPP_CORE
...
...
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