Skip to content
GitLab
Projects
Groups
Snippets
Help
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
fleur
Project overview
Project overview
Details
Activity
Releases
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Issues
52
Issues
52
List
Boards
Labels
Service Desk
Milestones
Operations
Operations
Incidents
Packages & Registries
Packages & Registries
Container Registry
Analytics
Analytics
Repository
Value Stream
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Create a new issue
Commits
Issue Boards
Open sidebar
fleur
fleur
Commits
86901c15
Commit
86901c15
authored
Jun 14, 2016
by
Gregor Michalicek
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Remove some charge output from out.xml
parent
443a89c3
Changes
8
Hide whitespace changes
Inline
Side-by-side
Showing
8 changed files
with
31 additions
and
25 deletions
+31
-25
cdn/cdntot.f90
cdn/cdntot.f90
+18
-13
global/qfix.f90
global/qfix.f90
+5
-4
main/cdngen.f90
main/cdngen.f90
+3
-3
main/mix.F90
main/mix.F90
+1
-1
main/vgen.F90
main/vgen.F90
+1
-1
optional/pldngen.f90
optional/pldngen.f90
+1
-1
optional/stden.f90
optional/stden.f90
+1
-1
vgen/rhodirgen.f90
vgen/rhodirgen.f90
+1
-1
No files found.
cdn/cdntot.f90
View file @
86901c15
...
...
@@ -7,7 +7,7 @@
SUBROUTINE
cdntot
(&
&
stars
,
atoms
,
sym
,&
&
vacuum
,
input
,
cell
,
oneD
,&
&
qpw
,
rho
,
rht
,&
&
qpw
,
rho
,
rht
,
l_printData
,
&
&
qtot
,
qistot
)
USE
m_intgr
,
ONLY
:
intgr3
...
...
@@ -27,6 +27,7 @@
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_oneD
),
INTENT
(
IN
)
::
oneD
TYPE
(
t_cell
),
INTENT
(
IN
)
::
cell
LOGICAL
,
INTENT
(
IN
)
::
l_printData
REAL
,
INTENT
(
OUT
)::
qtot
,
qistot
! ..
! .. Array Arguments ..
...
...
@@ -117,24 +118,28 @@
names
(
2
)
=
'total'
;
WRITE
(
attributes
(
2
),
'(f17.10)'
)
q
;
lengths
(
2
,
1
)
=
5
;
lengths
(
2
,
2
)
=
17
names
(
3
)
=
'interstitial'
;
WRITE
(
attributes
(
3
),
'(f17.10)'
)
qis
;
lengths
(
3
,
1
)
=
12
;
lengths
(
3
,
2
)
=
17
names
(
4
)
=
'mtSpheres'
;
WRITE
(
attributes
(
4
),
'(f17.10)'
)
SUM
(
qmt
(
1
:
atoms
%
ntype
))
;
lengths
(
4
,
1
)
=
9
;
lengths
(
4
,
2
)
=
17
IF
(
input
%
film
)
THEN
DO
i
=
1
,
vacuum
%
nvac
WRITE
(
names
(
4
+
i
),
'(a6,i0)'
)
'vacuum'
,
i
WRITE
(
attributes
(
4
+
i
),
'(f17.10)'
)
qvac
(
i
)
lengths
(
4
+
i
,
1
)
=
7
lengths
(
4
+
i
,
2
)
=
17
END
DO
CALL
writeXMLElementFormPoly
(
'spinDependentCharge'
,
names
(
1
:
4
+
vacuum
%
nvac
),&
attributes
(
1
:
4
+
vacuum
%
nvac
),
lengths
)
ELSE
CALL
writeXMLElementFormPoly
(
'spinDependentCharge'
,
names
(
1
:
4
),
attributes
(
1
:
4
),
lengths
)
IF
(
l_printData
)
THEN
IF
(
input
%
film
)
THEN
DO
i
=
1
,
vacuum
%
nvac
WRITE
(
names
(
4
+
i
),
'(a6,i0)'
)
'vacuum'
,
i
WRITE
(
attributes
(
4
+
i
),
'(f17.10)'
)
qvac
(
i
)
lengths
(
4
+
i
,
1
)
=
7
lengths
(
4
+
i
,
2
)
=
17
END
DO
CALL
writeXMLElementFormPoly
(
'spinDependentCharge'
,
names
(
1
:
4
+
vacuum
%
nvac
),&
attributes
(
1
:
4
+
vacuum
%
nvac
),
lengths
)
ELSE
CALL
writeXMLElementFormPoly
(
'spinDependentCharge'
,
names
(
1
:
4
),
attributes
(
1
:
4
),
lengths
)
END
IF
END
IF
qtot
=
qtot
+
q
END
DO
! loop over spins
DEALLOCATE
(
lengths
)
WRITE
(
6
,
FMT
=
8020
)
qtot
WRITE
(
16
,
FMT
=
8020
)
qtot
CALL
writeXMLElementFormPoly
(
'totalCharge'
,(/
'value'
/),(/
qtot
/),
reshape
((/
5
,
20
/),(/
1
,
2
/)))
IF
(
l_printData
)
THEN
CALL
writeXMLElementFormPoly
(
'totalCharge'
,(/
'value'
/),(/
qtot
/),
reshape
((/
5
,
20
/),(/
1
,
2
/)))
END
IF
8000
FORMAT
(
/
,
10x
,
'total charge for spin'
,
i3
,
'='
,
f12.6
,
/
,
10x
,
&
&
'interst. charge = '
,
f12.6
,
/
,
&
&
(
10x
,
'mt charge= '
,
4f12.6
,
/
))
...
...
global/qfix.f90
View file @
86901c15
...
...
@@ -7,7 +7,7 @@
SUBROUTINE
qfix
(&
&
stars
,
atoms
,
sym
,
vacuum
,&
&
sphhar
,
input
,
cell
,
oneD
,&
&
qpw
,
rhtxy
,
rho
,
rht
,&
&
qpw
,
rhtxy
,
rho
,
rht
,
l_printData
,
&
&
fix
)
USE
m_types
...
...
@@ -23,6 +23,7 @@
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_oneD
),
INTENT
(
IN
)
::
oneD
TYPE
(
t_cell
),
INTENT
(
IN
)
::
cell
LOGICAL
,
INTENT
(
IN
)
::
l_printData
REAL
,
INTENT
(
OUT
)
::
fix
!-odim
!+odim
...
...
@@ -41,7 +42,7 @@
CALL
cdntot
(&
&
stars
,
atoms
,
sym
,&
&
vacuum
,
input
,
cell
,
oneD
,&
&
qpw
,
rho
,
rht
,&
&
qpw
,
rho
,
rht
,
.FALSE.
,
&
&
qtot
,
qis
)
zc
=
0.
DO
10
n
=
1
,
atoms
%
ntype
...
...
@@ -99,7 +100,7 @@
CALL
cdntot
(&
&
stars
,
atoms
,
sym
,&
&
vacuum
,
input
,
cell
,
oneD
,&
&
qpw
,
rho
,
rht
,&
&
qpw
,
rho
,
rht
,
l_printData
,
&
&
qtot
,
qis
)
!+roa
ELSE
...
...
@@ -113,7 +114,7 @@
CALL
cdntot
(&
&
stars
,
atoms
,
sym
,&
&
vacuum
,
input
,
cell
,
oneD
,&
&
qpw
,
rho
,
rht
,&
&
qpw
,
rho
,
rht
,
l_printData
,
&
&
qtot
,
qis
)
ENDIF
...
...
main/cdngen.f90
View file @
86901c15
...
...
@@ -181,7 +181,7 @@
!-t3e
IF
(
l_enpara
)
CLOSE
(
40
)
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
,
.TRUE.
,
qtot
,
dummy
)
CALL
closeXMLElement
(
'valenceDensity'
)
!
!---> changes
...
...
@@ -314,8 +314,8 @@ enddo
IF
(
mpi
%
irank
.EQ.
0
)
THEN
! block 2 unnecessary for slicing: begin
IF
(
.NOT.
sliceplot
%
slice
)
THEN
CALL
openXMLElement
(
'allElectronCharges'
,(/
'comment'
/),(/
'inQFix'
/)
)
CALL
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
qpw
,
rhtxy
,
rho
,
rht
,
fix
)
CALL
openXMLElement
NoAttributes
(
'allElectronCharges'
)
CALL
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
qpw
,
rhtxy
,
rho
,
rht
,
.TRUE.
,
fix
)
CALL
closeXMLElement
(
'allElectronCharges'
)
!---> pk non-collinear
IF
(
noco
%
l_noco
)
THEN
...
...
main/mix.F90
View file @
86901c15
...
...
@@ -360,7 +360,7 @@ CONTAINS
!
! ---> fix the new density
CALL
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,&
qpw
,
rhtxy
,
rho
,
rht
,
fix
)
qpw
,
rhtxy
,
rho
,
rht
,
.FALSE.
,
fix
)
iter
=
iter
+
1
IF
(
noco
%
l_noco
)
THEN
...
...
main/vgen.F90
View file @
86901c15
...
...
@@ -196,7 +196,7 @@ CONTAINS
IF
(
.NOT.
l_xyav
)
THEN
CALL
timestart
(
"Qfix"
)
CALL
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
qpw
,
rhtxy
,
rho
,
rht
,
fix
)
CALL
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
qpw
,
rhtxy
,
rho
,
rht
,
.FALSE.
,
fix
)
CALL
timestop
(
"Qfix"
)
ENDIF
IF
(
input
%
total
.OR.
reap
)
REWIND
nt
...
...
optional/pldngen.f90
View file @
86901c15
...
...
@@ -148,7 +148,7 @@
CALL
qfix
(&
&
stars
,
atoms
,
sym
,
vacuum
,&
&
sphhar
,
input
,
cell
,
oneD
,&
&
qpw
,
rhtxy
,
rho
,
rht
,&
&
qpw
,
rhtxy
,
rho
,
rht
,
.FALSE.
,
&
&
fix
)
ENDIF
...
...
optional/stden.f90
View file @
86901c15
...
...
@@ -236,7 +236,7 @@
CALL
qfix
(&
&
stars
,
atoms
,
sym
,
vacuum
,&
&
sphhar
,
input
,
cell
,
oneD
,&
&
qpw
,
rhtxy
,
rho
,
rht
,&
&
qpw
,
rhtxy
,
rho
,
rht
,
.FALSE.
,
&
&
fix
)
!
! Write superposed density onto density file
...
...
vgen/rhodirgen.f90
View file @
86901c15
...
...
@@ -141,7 +141,7 @@ CONTAINS
CALL
qfix
(&
&
stars
,
atoms
,
sym
,
vacuum
,&
&
sphhar
,
input
,
cell
,
oneD
,&
&
qpw
,
rhtxy
,
rho
,
rht
,&
&
qpw
,
rhtxy
,
rho
,
rht
,
.FALSE.
,
&
&
fix
)
!---> fouriertransform the diagonal part of the density matrix
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment