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fleur
fleur
Commits
e2d4123a
Commit
e2d4123a
authored
Oct 16, 2017
by
Gregor Michalicek
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Improve EELS inp.xml input
parent
98a4c075
Changes
4
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4 changed files
with
2037 additions
and
2012 deletions
+2037
-2012
io/r_inpXML.F90
io/r_inpXML.F90
+11
-2
io/xml/inputSchema.h
io/xml/inputSchema.h
+2020
-2008
tests/tests/TiO2eelsXML/files/inp-2.xml
tests/tests/TiO2eelsXML/files/inp-2.xml
+3
-1
tests/tests/TiO2eelsXML/files/inp.xml
tests/tests/TiO2eelsXML/files/inp.xml
+3
-1
No files found.
io/r_inpXML.F90
View file @
e2d4123a
...
...
@@ -1803,12 +1803,21 @@ SUBROUTINE r_inpXML(&
coreSpecInput
%
atomType
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@atomType'
))
coreSpecInput
%
lx
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@lmax'
))
coreSpecInput
%
edge
=
TRIM
(
ADJUSTL
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@edgeType'
)))
coreSpecInput
%
edgeidx
(:)
=
0
coreSpecInput
%
edgeidx
(
1
)
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@edgeIndex'
))
coreSpecInput
%
emn
=
evaluateFirstOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@eMin'
))
coreSpecInput
%
emx
=
evaluateFirstOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@eMax'
))
tempInt
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@numPoints'
))
coreSpecInput
%
ein
=
(
coreSpecInput
%
emx
-
coreSpecInput
%
emn
)
/
(
tempInt
-
1.0
)
xPathB
=
TRIM
(
ADJUSTL
(
xPathA
))//
'/edgeIndices'
xPathB
=
TRIM
(
ADJUSTL
(
xPathB
))//
'/text()'
valueString
=
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathB
)))
numTokens
=
countStringTokens
(
valueString
)
coreSpecInput
%
edgeidx
(:)
=
0
IF
(
numTokens
.GT.
SIZE
(
coreSpecInput
%
edgeidx
))
THEN
CALL
juDFT_error
(
'More EELS edge indices provided than allowed.'
,
calledby
=
'r_inpXML'
)
END
IF
DO
i
=
1
,
MAX
(
numTokens
,
SIZE
(
coreSpecInput
%
edgeidx
))
coreSpecInput
%
edgeidx
(
i
)
=
evaluateFirstIntOnly
(
popFirstStringToken
(
valueString
))
END
DO
END
IF
! Read in optional Wannier functions parameters
...
...
io/xml/inputSchema.h
View file @
e2d4123a
This source diff could not be displayed because it is too large. You can
view the blob
instead.
tests/tests/TiO2eelsXML/files/inp-2.xml
View file @
e2d4123a
...
...
@@ -147,6 +147,8 @@
<plotting
iplot=
"F"
score=
"F"
plplot=
"F"
/>
<chargeDensitySlicing
numkpt=
"0"
minEigenval=
".00000000"
maxEigenval=
".00000000"
nnne=
"0"
pallst=
"F"
/>
<specialOutput
eonly=
"F"
bmt=
"F"
/>
<coreSpectrum
eKin=
"300.0"
atomType=
"1"
lmax=
"2"
edgeType=
"L"
edgeIndex=
"3"
eMin=
"-1.0"
eMax=
"15.0"
numPoints=
"17"
verbose=
"T"
/>
<coreSpectrum
eKin=
"300.0"
atomType=
"1"
lmax=
"2"
edgeType=
"L"
eMin=
"-1.0"
eMax=
"15.0"
numPoints=
"17"
verbose=
"T"
>
<edgeIndices>
3
</edgeIndices>
</coreSpectrum>
</output>
</fleurInput>
tests/tests/TiO2eelsXML/files/inp.xml
View file @
e2d4123a
...
...
@@ -147,6 +147,8 @@
<plotting
iplot=
"F"
score=
"F"
plplot=
"F"
/>
<chargeDensitySlicing
numkpt=
"0"
minEigenval=
".00000000"
maxEigenval=
".00000000"
nnne=
"0"
pallst=
"F"
/>
<specialOutput
eonly=
"F"
bmt=
"F"
/>
<coreSpectrum
eKin=
"300.0"
atomType=
"1"
lmax=
"2"
edgeType=
"L"
edgeIndex=
"3"
eMin=
"-1.0"
eMax=
"15.0"
numPoints=
"17"
verbose=
"F"
/>
<coreSpectrum
eKin=
"300.0"
atomType=
"1"
lmax=
"2"
edgeType=
"L"
eMin=
"-1.0"
eMax=
"15.0"
numPoints=
"17"
verbose=
"F"
>
<edgeIndices>
3
</edgeIndices>
</coreSpectrum>
</output>
</fleurInput>
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