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fleur
fleur
Commits
78e5828a
Commit
78e5828a
authored
Mar 07, 2019
by
Daniel Wortmann
Browse files
Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop
parents
1c5ad889
c370d0cb
Changes
3
Hide whitespace changes
Inline
Side-by-side
.gitlab-ci.yml
View file @
78e5828a
...
...
@@ -5,6 +5,7 @@ stages:
-
deploy
-
build-pgi
-
test-pgi
-
build-intel-static
-
build-intel
-
test-intel
...
...
@@ -92,8 +93,30 @@ pages:
# - web
# - triggers
build-intel-static
:
image
:
iffregistry.fz-juelich.de/fleur/fleur:intel-static
stage
:
build-intel-static
cache
:
paths
:
-
build.intel-static
script
:
-
set +e && source compilervars.sh intel64 && set -e ; ulimit -s unlimited
-
cd /builds/fleur/fleur; ./configure.sh -l intel-static INTEL_DOCKER_STATIC ; cd build.intel-static; make -j
4
artifacts
:
when
:
on_success
paths
:
-
build.intel-static/fleur
-
build.intel-static/fleur_MPI
-
build.intel-static/inpgen
only
:
-
schedules
-
triggers
-
web
build-intel
:
image
:
iffregistry.fz-juelich.de/
docker-images/centos7-intel-compilers/extended
image
:
iffregistry.fz-juelich.de/
fleur/fleur:intel-static
stage
:
build-intel
cache
:
paths
:
...
...
@@ -108,7 +131,7 @@ build-intel:
test-intel
:
image
:
iffregistry.fz-juelich.de/
docker-images/centos7-intel-compilers/extended
image
:
iffregistry.fz-juelich.de/
fleur/fleur:intel-static
stage
:
test-intel
cache
:
paths
:
...
...
cdn/cdntot.f90
View file @
78e5828a
...
...
@@ -120,7 +120,7 @@ CONTAINS
END
IF
DO
jsp
=
1
,
input
%
jspins
WRITE
(
6
,
FMT
=
8000
)
jsp
,
q
(
jsp
),
qis
,
(
qmt
(
n
,
jsp
),
n
=
1
,
atoms
%
ntype
)
WRITE
(
6
,
FMT
=
8000
)
jsp
,
q
(
jsp
),
qis
(
jsp
)
,
(
qmt
(
n
,
jsp
),
n
=
1
,
atoms
%
ntype
)
IF
(
input
%
film
)
WRITE
(
6
,
FMT
=
8010
)
(
i
,
qvac
(
i
,
jsp
),
i
=
1
,
vacuum
%
nvac
)
mtCharge
=
SUM
(
qmt
(
1
:
atoms
%
ntype
,
jsp
)
*
atoms
%
neq
(
1
:
atoms
%
ntype
))
names
(
1
)
=
'spin'
;
WRITE
(
attributes
(
1
),
'(i0)'
)
jsp
;
lengths
(
1
,
1
)
=
4
;
lengths
(
1
,
2
)
=
1
...
...
main/totale.f90
View file @
78e5828a
...
...
@@ -148,6 +148,7 @@ CONTAINS
!-for
! ---> add spin-up and spin-down charge density for lh=0
!
mt
=
0.0
DO
n
=
1
,
atoms
%
ntype
DO
i
=
1
,
atoms
%
jri
(
n
)
mt
(
i
,
n
)
=
den
%
mt
(
i
,
0
,
n
,
1
)
+
den
%
mt
(
i
,
0
,
n
,
input
%
jspins
)
...
...
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