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fleur
fleur
Commits
c2efbca1
Commit
c2efbca1
authored
Jun 10, 2016
by
Gregor Michalicek
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Improved output for valence charges in out.xml
parent
10b201c2
Changes
3
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3 changed files
with
5 additions
and
6 deletions
+5
-6
cdn/cdnval.F90
cdn/cdnval.F90
+2
-2
cdn_mt/cdnmt.f90
cdn_mt/cdnmt.f90
+0
-2
main/cdngen.f90
main/cdngen.f90
+3
-2
No files found.
cdn/cdnval.F90
View file @
c2efbca1
...
@@ -329,7 +329,7 @@ CONTAINS
...
@@ -329,7 +329,7 @@ CONTAINS
IF
(
mpi
%
irank
==
0
)
THEN
IF
(
mpi
%
irank
==
0
)
THEN
WRITE
(
6
,
FMT
=
8000
)
jspin
WRITE
(
6
,
FMT
=
8000
)
jspin
WRITE
(
16
,
FMT
=
8000
)
jspin
WRITE
(
16
,
FMT
=
8000
)
jspin
CALL
openXMLElementPoly
(
'
valenceDensity
'
,(/
'spin'
/),(/
jspin
/))
CALL
openXMLElementPoly
(
'
mtCharges
'
,(/
'spin'
/),(/
jspin
/))
END
IF
END
IF
8000
FORMAT
(
/
,
/
,
10x
,
'valence density: spin='
,
i2
)
8000
FORMAT
(
/
,
/
,
10x
,
'valence density: spin='
,
i2
)
...
@@ -964,7 +964,7 @@ CONTAINS
...
@@ -964,7 +964,7 @@ CONTAINS
END
IF
END
IF
!-for
!-for
END
DO
! end of loop ispin = jsp_start,jsp_end
END
DO
! end of loop ispin = jsp_start,jsp_end
CALL
closeXMLElement
(
'
valenceDensity
'
)
CALL
closeXMLElement
(
'
mtCharges
'
)
END
IF
! end of (mpi%irank==0)
END
IF
! end of (mpi%irank==0)
!+t3e
!+t3e
!Note: no deallocation anymore, we rely on Fortran08 :-)
!Note: no deallocation anymore, we rely on Fortran08 :-)
...
...
cdn_mt/cdnmt.f90
View file @
c2efbca1
...
@@ -98,7 +98,6 @@ CONTAINS
...
@@ -98,7 +98,6 @@ CONTAINS
&
t33
,
'd'
,
t42
,
'f'
,
t51
,
'total'
)
&
t33
,
'd'
,
t42
,
'f'
,
t51
,
'total'
)
CALL
timestart
(
"cdnmt"
)
CALL
timestart
(
"cdnmt"
)
CALL
openXMLElementNoAttributes
(
'mtCharges'
)
na
=
1
na
=
1
DO
itype
=
1
,
atoms
%
ntype
DO
itype
=
1
,
atoms
%
ntype
!---> spherical component
!---> spherical component
...
@@ -251,7 +250,6 @@ CONTAINS
...
@@ -251,7 +250,6 @@ CONTAINS
na
=
na
+
atoms
%
neq
(
itype
)
na
=
na
+
atoms
%
neq
(
itype
)
ENDDO
! end of loop over atom types
ENDDO
! end of loop over atom types
CALL
closeXMLElement
(
'mtCharges'
)
CALL
timestop
(
"cdnmt"
)
CALL
timestop
(
"cdnmt"
)
!---> for testing: to plot the offdiag. part of the density matrix it
!---> for testing: to plot the offdiag. part of the density matrix it
!---> is written to the file rhomt21. This file can read in pldngen.
!---> is written to the file rhomt21. This file can read in pldngen.
...
...
main/cdngen.f90
View file @
c2efbca1
...
@@ -158,6 +158,8 @@
...
@@ -158,6 +158,8 @@
! called once and both spin directions are calculated in a single
! called once and both spin directions are calculated in a single
! go.
! go.
!
!
IF
(
mpi
%
irank
.EQ.
0
)
CALL
openXMLElementNoAttributes
(
'valenceDensity'
)
jspmax
=
input
%
jspins
jspmax
=
input
%
jspins
IF
(
noco
%
l_mperp
)
jspmax
=
1
IF
(
noco
%
l_mperp
)
jspmax
=
1
DO
jspin
=
1
,
jspmax
DO
jspin
=
1
,
jspmax
...
@@ -179,9 +181,8 @@
...
@@ -179,9 +181,8 @@
!-t3e
!-t3e
IF
(
l_enpara
)
CLOSE
(
40
)
IF
(
l_enpara
)
CLOSE
(
40
)
CALL
openXMLElementNoAttributes
(
'valenceCharges'
)
CALL
cdntot
(
stars
,
atoms
,
sym
,
vacuum
,
input
,
cell
,
oneD
,
qpw
,
rho
,
rht
,
qtot
,
dummy
)
CALL
cdntot
(
stars
,
atoms
,
sym
,
vacuum
,
input
,
cell
,
oneD
,
qpw
,
rho
,
rht
,
qtot
,
dummy
)
CALL
closeXMLElement
(
'valence
Charges
'
)
CALL
closeXMLElement
(
'valence
Density
'
)
!
!
!---> changes
!---> changes
!
!
...
...
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