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
b0a0dc44
Commit
b0a0dc44
authored
May 17, 2018
by
Gregor Michalicek
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Add optional MCD input to inp.xml template
parent
aeef6ba3
Changes
4
Hide whitespace changes
Inline
Side-by-side
Showing
4 changed files
with
10 additions
and
7 deletions
+10
-7
inpgen/set_inp.f90
inpgen/set_inp.f90
+3
-2
io/r_inpXML.F90
io/r_inpXML.F90
+0
-2
io/w_inpXML.f90
io/w_inpXML.f90
+6
-2
main/fleur_init.F90
main/fleur_init.F90
+1
-1
No files found.
inpgen/set_inp.f90
View file @
b0a0dc44
...
...
@@ -139,7 +139,7 @@
atoms
%
ulo_der
=
0
ch_rw
=
'w'
sym
%
namgrp
=
'any '
banddos
%
dos
=
.false.
;
input
%
secvar
=
.false.
banddos
%
dos
=
.false.
;
banddos
%
l_mcd
=
.false.
;
input
%
secvar
=
.false.
input
%
vchk
=
.false.
;
input
%
cdinf
=
.false.
input
%
l_bmt
=
.false.
;
input
%
eonly
=
.false.
input
%
gauss
=
.false.
;
input
%
tria
=
.false.
...
...
@@ -154,7 +154,8 @@
sliceplot
%
kk
=
0
;
sliceplot
%
nnne
=
0
;
vacuum
%
nstars
=
0
;
vacuum
%
nstm
=
0
input
%
isec1
=
99
;
nu
=
5
;
vacuum
%
layerd
=
1
;
iofile
=
6
ALLOCATE
(
vacuum
%
izlay
(
vacuum
%
layerd
,
2
))
banddos
%
ndir
=
0
;
vacuum
%
layers
=
0
;
atoms
%
nflip
(:)
=
1
;
vacuum
%
izlay
(:,:)
=
0
banddos
%
ndir
=
0
;
vacuum
%
layers
=
0
;
atoms
%
nflip
(:)
=
1
;
vacuum
%
izlay
(:,:)
=
0
banddos
%
e_mcd_lo
=
-10.0
;
banddos
%
e_mcd_up
=
0.0
atoms
%
lda_u
%
l
=
-1
;
atoms
%
relax
(
1
:
2
,:)
=
1
;
atoms
%
relax
(:,:)
=
1
input
%
epsdisp
=
0.00001
;
input
%
epsforce
=
0.00001
;
input
%
xa
=
2.0
;
input
%
thetad
=
330.0
sliceplot
%
e1s
=
0.0
;
sliceplot
%
e2s
=
0.0
;
banddos
%
e1_dos
=
0.5
;
banddos
%
e2_dos
=
-0.5
;
input
%
tkb
=
0.001
...
...
io/r_inpXML.F90
View file @
b0a0dc44
...
...
@@ -1955,8 +1955,6 @@ SUBROUTINE r_inpXML(&
CALL
juDFT_error
(
"mcd is true but magneticCircularDichroism parameters are not set!"
,
calledby
=
"r_inpXML"
)
END
IF
banddos
%
e_mcd_lo
=
0.0
banddos
%
e_mcd_up
=
0.0
IF
(
numberNodes
.EQ.
1
)
THEN
banddos
%
e_mcd_lo
=
evaluateFirstOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@energyLo'
))
banddos
%
e_mcd_up
=
evaluateFirstOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@energyUp'
))
...
...
io/w_inpXML.f90
View file @
b0a0dc44
...
...
@@ -625,8 +625,8 @@ SUBROUTINE w_inpXML(&
END
DO
WRITE
(
fileNum
,
'(a)'
)
' </atomGroups>'
368
FORMAT
(
' <output dos="'
,
l1
,
'" band="'
,
l1
,
'" vacdos="'
,
l1
,
'" slice="'
,
l1
,
'">'
)
WRITE
(
fileNum
,
368
)
banddos
%
dos
,
band
,
banddos
%
vacdos
,
sliceplot
%
slice
368
FORMAT
(
' <output dos="'
,
l1
,
'" band="'
,
l1
,
'" vacdos="'
,
l1
,
'" slice="'
,
l1
,
'"
mcd="'
,
l1
,
'"
>'
)
WRITE
(
fileNum
,
368
)
banddos
%
dos
,
band
,
banddos
%
vacdos
,
sliceplot
%
slice
,
banddos
%
l_mcd
! <checks vchk="F" cdinf="F" disp="F"/>
370
FORMAT
(
' <checks vchk="'
,
l1
,
'" cdinf="'
,
l1
,
'"/>'
)
...
...
@@ -652,6 +652,10 @@ SUBROUTINE w_inpXML(&
420
FORMAT
(
' <specialOutput eonly="'
,
l1
,
'" bmt="'
,
l1
,
'"/>'
)
WRITE
(
fileNum
,
420
)
input
%
eonly
,
input
%
l_bmt
! <magneticCircularDichroism energyLo="-10.0" energyUp="0.0"/>
430
FORMAT
(
' <magneticCircularDichroism energyLo="'
,
f0.8
,
'" energyUp="'
,
f0.8
,
'"/>'
)
WRITE
(
fileNum
,
430
)
banddos
%
e_mcd_lo
,
banddos
%
e_mcd_up
WRITE
(
fileNum
,
'(a)'
)
' </output>'
IF
(
l_outFile
)
THEN
CALL
closeXMLElement
(
'inputData'
)
...
...
main/fleur_init.F90
View file @
b0a0dc44
...
...
@@ -156,7 +156,7 @@
sliceplot
%
nnne
=
0
banddos
%
l_mcd
=
.FALSE.
banddos
%
e_mcd_lo
=
0.0
banddos
%
e_mcd_lo
=
-1
0.0
banddos
%
e_mcd_up
=
0.0
IF
(
input
%
l_inpXML
)
THEN
...
...
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