Commit 78e5828a authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents 1c5ad889 c370d0cb
......@@ -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:
......
......@@ -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
......
......@@ -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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