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fleur
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Commits
1546bf79
Commit
1546bf79
authored
Jun 08, 2016
by
Gregor Michalicek
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Added output of l-like charge to out.xml
parent
dcded287
Changes
1
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cdn_mt/cdnmt.f90
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cdn_mt/cdnmt.f90
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1546bf79
...
...
@@ -14,6 +14,7 @@ CONTAINS
USE
m_radfun
USE
m_orbmom2
USE
m_types
USE
m_xmlOutput
IMPLICIT
NONE
TYPE
(
t_usdus
),
INTENT
(
INOUT
)::
usdus
!in fact only the lo part is intent(in)
TYPE
(
t_noco
),
INTENT
(
IN
)
::
noco
...
...
@@ -66,6 +67,7 @@ CONTAINS
! ..
! .. Local Arrays ..
REAL
qmtl
(
0
:
atoms
%
lmaxd
),
qmtllo
(
0
:
atoms
%
lmaxd
)
CHARACTER
(
LEN
=
20
)
::
attributes
(
6
)
! ..
! .. Allocatable Arrays ..
...
...
@@ -96,6 +98,7 @@ CONTAINS
&
t33
,
'd'
,
t42
,
'f'
,
t51
,
'total'
)
CALL
timestart
(
"cdnmt"
)
CALL
openXMLElementNoAttributes
(
'mtCharges'
)
na
=
1
DO
itype
=
1
,
atoms
%
ntype
!---> spherical component
...
...
@@ -141,6 +144,15 @@ CONTAINS
WRITE
(
16
,
FMT
=
8100
)
itype
,
(
qmtl
(
l
),
l
=
0
,
3
),
qmtt
8100
FORMAT
(
' -->'
,
i2
,
2x
,
4f9.5
,
2x
,
f9.5
)
attributes
=
''
WRITE
(
attributes
(
1
),
'(i0)'
)
itype
WRITE
(
attributes
(
2
),
'(f15.10)'
)
qmtt
WRITE
(
attributes
(
3
),
'(f15.10)'
)
qmtl
(
0
)
WRITE
(
attributes
(
4
),
'(f15.10)'
)
qmtl
(
1
)
WRITE
(
attributes
(
5
),
'(f15.10)'
)
qmtl
(
2
)
WRITE
(
attributes
(
6
),
'(f15.10)'
)
qmtl
(
3
)
CALL
writeXMLElementForm
(
'mtCharge'
,(/
'atomType'
,
'total'
,
's'
,
'p'
,
'd'
,
'f'
/),
attributes
,
reshape
((/
8
,
5
,
1
,
1
,
1
,
1
,
6
,
15
,
15
,
15
,
15
,
15
/),(/
6
,
2
/)))
!+soc
!---> spherical angular component
IF
(
noco
%
l_soc
)
THEN
...
...
@@ -238,6 +250,7 @@ CONTAINS
na
=
na
+
atoms
%
neq
(
itype
)
ENDDO
! end of loop over atom types
CALL
closeXMLElement
(
'mtCharges'
)
CALL
timestop
(
"cdnmt"
)
!---> for testing: to plot the offdiag. part of the density matrix it
!---> is written to the file rhomt21. This file can read in pldngen.
...
...
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