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fleur
fleur
Commits
abebe3fc
Commit
abebe3fc
authored
Sep 26, 2017
by
Gregor Michalicek
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Rename EELS -> coreSpec / coreSpectrum
parent
06c7afb0
Changes
3
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3 changed files
with
453 additions
and
451 deletions
+453
-451
global/types.F90
global/types.F90
+1
-1
io/r_inpXML.F90
io/r_inpXML.F90
+5
-5
io/xml/inputSchema.h
io/xml/inputSchema.h
+447
-445
No files found.
global/types.F90
View file @
abebe3fc
...
...
@@ -566,7 +566,7 @@ MODULE m_types
LOGICAL
::
tria
LOGICAL
::
integ
LOGICAL
::
pallst
LOGICAL
::
l_
eels
LOGICAL
::
l_
coreSpec
LOGICAL
::
l_wann
LOGICAL
::
secvar
LOGICAL
::
evonly
(
2
)
...
...
io/r_inpXML.F90
View file @
abebe3fc
...
...
@@ -1675,7 +1675,7 @@ SUBROUTINE r_inpXML(&
banddos
%
band
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@band'
))
banddos
%
vacdos
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@vacdos'
))
sliceplot
%
slice
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@slice'
))
input
%
l_
eels
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@eels
'
))
input
%
l_
coreSpec
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@coreSpec
'
))
input
%
l_wann
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@wannier'
))
! Read in optional switches for checks
...
...
@@ -1781,13 +1781,13 @@ SUBROUTINE r_inpXML(&
WRITE
(
*
,
*
)
'band="T" --> Overriding "dos" and "ndir"!'
ENDIF
! Read in optional
EELS
input parameters
! Read in optional
core spectrum (EELS)
input parameters
xPathA
=
'/fleurInput/output/
eels
'
xPathA
=
'/fleurInput/output/
coreSpectrum
'
numberNodes
=
xmlGetNumberOfNodes
(
xPathA
)
IF
((
input
%
l_
eels
)
.AND.
(
numberNodes
.EQ.
0
))
THEN
CALL
juDFT_error
(
"
eels is true but eels
parameters are not set!"
,
calledby
=
"r_inpXML"
)
IF
((
input
%
l_
coreSpec
)
.AND.
(
numberNodes
.EQ.
0
))
THEN
CALL
juDFT_error
(
"
coreSpec is true but coreSpectrum
parameters are not set!"
,
calledby
=
"r_inpXML"
)
END
IF
IF
(
numberNodes
.EQ.
1
)
THEN
...
...
io/xml/inputSchema.h
View file @
abebe3fc
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