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fleur
fleur
Commits
1fa7a489
Commit
1fa7a489
authored
Jan 19, 2017
by
Gregor Michalicek
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Added IO for input%coretail_lmax
parent
db948769
Changes
4
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4 changed files
with
2085 additions
and
2073 deletions
+2085
-2073
inpgen/set_inp.f90
inpgen/set_inp.f90
+2
-2
io/r_inpXML.F90
io/r_inpXML.F90
+8
-3
io/w_inpXML.f90
io/w_inpXML.f90
+2
-2
io/xml/inputSchema.h
io/xml/inputSchema.h
+2073
-2066
No files found.
inpgen/set_inp.f90
View file @
1fa7a489
...
...
@@ -153,7 +153,7 @@
input
%
strho
=
.false.
;
input
%
l_f
=
.false.
;
atoms
%
l_geo
(:)
=
.true.
noco
%
l_noco
=
noco
%
l_ss
;
jij
%
l_J
=
.false.
;
noco
%
soc_opt
(:)
=
.false.
;
input
%
jspins
=
1
input
%
itmax
=
9
;
input
%
maxiter
=
99
;
input
%
imix
=
7
;
input
%
alpha
=
0.05
input
%
spinf
=
2.0
;
obsolete
%
lepr
=
0
input
%
spinf
=
2.0
;
obsolete
%
lepr
=
0
;
input
%
coretail_lmax
=
0
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
))
...
...
io/r_inpXML.F90
View file @
1fa7a489
...
...
@@ -166,6 +166,7 @@ SUBROUTINE r_inpXML(&
CHARACTER
(
LEN
=
255
)
::
valueString
,
lString
,
nString
,
token
CHARACTER
(
LEN
=
255
)
::
xPathA
,
xPathB
,
xPathC
,
xPathD
,
xPathE
CHARACTER
(
LEN
=
11
)
::
latticeType
CHARACTER
(
LEN
=
50
)
::
versionString
INTEGER
,
ALLOCATABLE
::
lNumbers
(:),
nNumbers
(:),
speciesLLO
(:)
INTEGER
,
ALLOCATABLE
::
loOrderList
(:)
...
...
@@ -222,8 +223,8 @@ SUBROUTINE r_inpXML(&
CALL
xmlInitXPath
()
! Check version of inp.xml
v
alue
String
=
xmlGetAttributeValue
(
'/fleurInput/@fleurInputVersion'
)
IF
((
TRIM
(
ADJUSTL
(
v
alueString
))
.NE.
'0.27'
)
.AND.
(
TRIM
(
ADJUSTL
(
value
String
))
.NE.
'0.28'
))
THEN
v
ersion
String
=
xmlGetAttributeValue
(
'/fleurInput/@fleurInputVersion'
)
IF
((
TRIM
(
ADJUSTL
(
v
ersionString
))
.NE.
'0.27'
)
.AND.
(
TRIM
(
ADJUSTL
(
version
String
))
.NE.
'0.28'
))
THEN
STOP
'version number of inp.xml file is not compatible with this fleur version'
END
IF
...
...
@@ -370,7 +371,11 @@ SUBROUTINE r_inpXML(&
! Get parameters for core electrons
input
%
ctail
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
'/fleurInput/calculationSetup/coreElectrons/@ctail'
))
IF
((
TRIM
(
ADJUSTL
(
versionString
))
.EQ.
'0.27'
))
THEN
input
%
coretail_lmax
=
99
ELSE
input
%
coretail_lmax
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
'/fleurInput/calculationSetup/coreElectrons/@coretail_lmax'
))
END
IF
input
%
frcor
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
'/fleurInput/calculationSetup/coreElectrons/@frcor'
))
input
%
kcrel
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
'/fleurInput/calculationSetup/coreElectrons/@kcrel'
))
...
...
io/w_inpXML.f90
View file @
1fa7a489
...
...
@@ -195,8 +195,8 @@ SUBROUTINE w_inpXML(&
WRITE
(
fileNum
,
120
)
input
%
itmax
,
input
%
maxiter
,
TRIM
(
mixingScheme
),
input
%
alpha
,
input
%
spinf
! <coreElectrons ctail="T" frcor="F" kcrel="0"/>
130
FORMAT
(
' <coreElectrons ctail="'
,
l1
,
'" frcor="'
,
l1
,
'" kcrel="'
,
i0
,
'"/>'
)
WRITE
(
fileNum
,
130
)
input
%
ctail
,
input
%
frcor
,
input
%
kcrel
130
FORMAT
(
' <coreElectrons ctail="'
,
l1
,
'" frcor="'
,
l1
,
'" kcrel="'
,
i0
,
'"
coretail_lmax="'
,
i0
,
'"
/>'
)
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
,
'"/>'
)
...
...
io/xml/inputSchema.h
View file @
1fa7a489
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