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fleur
fleur
Commits
70c5f07a
Commit
70c5f07a
authored
Jun 17, 2019
by
Matthias Redies
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Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop
parents
241a436c
2c1b4a0a
Changes
4
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4 changed files
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7 additions
and
3 deletions
+7
-3
external/libxc-git
external/libxc-git
+1
-1
external/xml2/install_xml2.sh
external/xml2/install_xml2.sh
+1
-1
io/r_inpXML.F90
io/r_inpXML.F90
+1
-1
main/fleur_init.F90
main/fleur_init.F90
+4
-0
No files found.
libxc-git
@
3cb2231a
Compare
ca6f7114
...
3cb2231a
Subproject commit
ca6f7114b9fffe0964ca9e8d24e09ef15b300316
Subproject commit
3cb2231abf1d47fbd8b3e21c8478e9f26a73ce5f
external/xml2/install_xml2.sh
View file @
70c5f07a
...
...
@@ -7,7 +7,7 @@ then
tar
xzf libxml2-
${
libxml2_version
}
.tar.gz
cd
libxml2-
${
libxml2_version
}
#Compile&test (This will take a while)
./configure
--disable-shared
./configure
--disable-shared
--without-python
make
else
cd
libxml2-
${
libxml2_version
}
...
...
io/r_inpXML.F90
View file @
70c5f07a
...
...
@@ -2243,12 +2243,12 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
ALLOCATE
(
t_xcpot_inbuild
::
xcpot
)
ENDIF
xcpot
%
kinED
%
set
=
.FALSE.
SELECT
TYPE
(
xcpot
)
TYPE
IS
(
t_xcpot_inbuild
)
CALL
xcpot
%
init
(
namex
(
1
:
4
),
relcor
,
atoms
%
ntype
)
TYPE
IS
(
t_xcpot_libxc
)
CALL
xcpot
%
init
(
jspins
,
vxc_id_x
,
vxc_id_c
,
exc_id_x
,
exc_id_c
)
END
SELECT
CALL
set_xcpot_usage
(
xcpot
)
...
...
main/fleur_init.F90
View file @
70c5f07a
...
...
@@ -144,6 +144,10 @@
input
%
scaleA1
=
1.0
input
%
scaleA2
=
1.0
input
%
scaleC
=
1.0
input
%
forcealpha
=
1.0
input
%
forcemix
=
0
input
%
epsdisp
=
0.00001
input
%
epsforce
=
0.00001
kpts
%
ntet
=
1
kpts
%
numSpecialPoints
=
1
...
...
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