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fleur
fleur
Commits
71a6204a
Commit
71a6204a
authored
May 08, 2018
by
Gregor Michalicek
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Correct Input Schema and w_inpXML.f90
...not tested at the moment.
parent
6f011eff
Changes
2
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2 changed files
with
2811 additions
and
2802 deletions
+2811
-2802
io/w_inpXML.f90
io/w_inpXML.f90
+77
-77
io/xml/inputSchema.h
io/xml/inputSchema.h
+2734
-2725
No files found.
io/w_inpXML.f90
View file @
71a6204a
...
...
@@ -189,8 +189,8 @@ SUBROUTINE w_inpXML(&
WRITE
(
fileNum
,
130
)
input
%
ctail
,
input
%
frcor
,
input
%
kcrel
,
input
%
coretail_lmax
! <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
140
FORMAT
(
' <magnetism jspins="'
,
i0
,
'" l_noco="'
,
l1
,
'"
l_J="'
,
l1
,
'"
swsp="'
,
l1
,
'" lflip="'
,
l1
,
'"/>'
)
WRITE
(
fileNum
,
140
)
input
%
jspins
,
noco
%
l_noco
,
.false.
,
input
%
swsp
,
input
%
lflip
140
FORMAT
(
' <magnetism jspins="'
,
i0
,
'" l_noco="'
,
l1
,
'" swsp="'
,
l1
,
'" lflip="'
,
l1
,
'"/>'
)
WRITE
(
fileNum
,
140
)
input
%
jspins
,
noco
%
l_noco
,
input
%
swsp
,
input
%
lflip
! <soc theta="0.00000" phi="0.00000" l_soc="F" spav="F" off="F" soc66="F"/>
150
FORMAT
(
' <soc theta="'
,
f0.8
,
'" phi="'
,
f0.8
,
'" l_soc="'
,
l1
,
'" spav="'
,
l1
,
'"/>'
)
...
...
@@ -198,9 +198,9 @@ SUBROUTINE w_inpXML(&
IF
(
l_nocoOpt
.OR.
l_explicit
)
THEN
160
FORMAT
(
' <nocoParams l_ss="'
,
l1
,
'" l_mperp="'
,
l1
,
'" l_constr="'
,
l1
,
'" l_disp="'
,
l1
,
&
'" mix_b="'
,
f0.8
,
'"
thetaJ="'
,
f0.8
,
'" nsh="'
,
i0
,
'"
>'
)
WRITE
(
fileNum
,
160
)
noco
%
l_ss
,
noco
%
l_mperp
,
noco
%
l_constr
,
.false.
,
noco
%
mix_b
160
FORMAT
(
' <nocoParams l_ss="'
,
l1
,
'" l_mperp="'
,
l1
,
'" l_constr="'
,
l1
,
&
'" mix_b="'
,
f0.8
,
'">'
)
WRITE
(
fileNum
,
160
)
noco
%
l_ss
,
noco
%
l_mperp
,
noco
%
l_constr
,
noco
%
mix_b
162
FORMAT
(
' <qss>'
,
f0.10
,
' '
,
f0.10
,
' '
,
f0.10
,
'</qss>'
)
WRITE
(
fileNum
,
162
)
noco
%
qss
(
1
),
noco
%
qss
(
2
),
noco
%
qss
(
3
)
WRITE
(
fileNum
,
'(a)'
)
' </nocoParams>'
...
...
io/xml/inputSchema.h
View file @
71a6204a
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