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fleur
fleur
Commits
e20fa19f
Commit
e20fa19f
authored
Sep 25, 2017
by
Gregor Michalicek
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First steps to add EELS input to inp.xml
parent
541c2e25
Changes
3
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3 changed files
with
664 additions
and
544 deletions
+664
-544
global/types.F90
global/types.F90
+1
-0
io/r_inpXML.F90
io/r_inpXML.F90
+14
-0
io/xml/inputSchema.h
io/xml/inputSchema.h
+649
-544
No files found.
global/types.F90
View file @
e20fa19f
...
...
@@ -566,6 +566,7 @@ MODULE m_types
LOGICAL
::
tria
LOGICAL
::
integ
LOGICAL
::
pallst
LOGICAL
::
l_eels
LOGICAL
::
l_wann
LOGICAL
::
secvar
LOGICAL
::
evonly
(
2
)
...
...
io/r_inpXML.F90
View file @
e20fa19f
...
...
@@ -1675,6 +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_wann
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@wannier'
))
! Read in optional switches for checks
...
...
@@ -1780,6 +1781,19 @@ SUBROUTINE r_inpXML(&
WRITE
(
*
,
*
)
'band="T" --> Overriding "dos" and "ndir"!'
ENDIF
! Read in optional EELS input parameters
xPathA
=
'/fleurInput/output/eels'
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"
)
END
IF
IF
(
numberNodes
.EQ.
1
)
THEN
CALL
juDFT_error
(
"Reading in eels input not yet implemented!"
,
calledby
=
"r_inpXML"
)
END
IF
! Read in optional Wannier functions parameters
xPathA
=
'/fleurInput/output/wannier'
...
...
io/xml/inputSchema.h
View file @
e20fa19f
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