Commit aad807c1 authored by Matthias Redies's avatar Matthias Redies

merge develop

parents e1769fc0 e485894c
......@@ -5,6 +5,7 @@ stages:
- deploy
- build-pgi
- test-pgi
- build-intel-static
- build-intel
- test-intel
......@@ -92,15 +93,37 @@ 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:
- build.intel
- build.intel.debug
script:
- set +e && source compilervars.sh intel64 && set -e ; ulimit -s unlimited
- cd /builds/fleur/fleur; FC=mpiifort FLEUR_LIBRARIES="-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64" ./configure.sh -t -l intel INTEL_MPI ; cd build.intel; make -j 4
- cd /builds/fleur/fleur; FC=mpiifort FLEUR_LIBRARIES="-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64" ./configure.sh -t -d -l intel INTEL_MPI ; cd build.intel.debug; make -j 4
only:
- schedules
- triggers
......@@ -108,19 +131,19 @@ 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:
- build.intel
- build.intel.debug
script:
- set +e && source compilervars.sh intel64 && set -e; ulimit -s unlimited
- cd /builds/fleur/fleur/build.intel;ctest
- cd /builds/fleur/fleur/build.intel.debug;ctest
artifacts:
when: on_failure
paths:
- build/Testing/failed
- build/Testing/test.oldlogs
- build.intel.debug/Testing/failed
- build.intel.debug/Testing/test.oldlogs
only:
- schedules
- web
......
......@@ -175,7 +175,7 @@ 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
......
......@@ -133,6 +133,8 @@ CONTAINS
n1 = 1
DO in = 1 , nrm
n2 = mr(in)
bsl_r = 0.0
bsl_i = 0.0
DO j = 1,atoms%jri(n1)
cprr2 = cp*atoms%rmsh(j,n1)*atoms%rmsh(j,n1)
gr = stars%sk3(k)*atoms%rmsh(j,n1)
......
......@@ -54,14 +54,14 @@ inpgen/lapw_input.f inpgen/struct_input.f inpgen/write_struct.f
io/calculator.f global/ss_sym.f global/soc_sym.f math/inv3.f io/rw_symfile.f
kpoints/kptgen_hybrid.f kpoints/od_kptsgen.f kpoints/bravais.f kpoints/divi.f kpoints/brzone.f
kpoints/kptmop.f kpoints/kpttet.f init/bandstr1.F kpoints/ordstar.f kpoints/fulstar.f kpoints/kprep.f
kpoints/tetcon.f kpoints/kvecon.f init/boxdim.f global/radsra.f math/intgr.F global/differ.f math/inwint.f
kpoints/tetcon.f kpoints/kvecon.f init/boxdim.f global/radsra.f global/differ.f math/inwint.f
math/outint.f math/grule.f
)
set(inpgen_F90 ${inpgen_F90} global/constants.f90 io/xsf_io.f90
eigen/orthoglo.F90 juDFT/usage_data.F90 math/ylm4.F90 mpi/mpi_bc_tool.F90
global/sort.f90 global/chkmt.f90 inpgen/inpgen.f90 inpgen/set_inp.f90 inpgen/inpgen_help.f90 io/rw_inp.f90 juDFT/juDFT.F90 global/find_enpara.f90
inpgen/closure.f90 inpgen/inpgen_arguments.F90
inpgen/closure.f90 inpgen/inpgen_arguments.F90 math/intgr.F90
juDFT/info.F90 juDFT/stop.F90 juDFT/args.F90 juDFT/time.F90 juDFT/init.F90 juDFT/sysinfo.F90 juDFT/string.f90 io/w_inpXML.f90 kpoints/julia.f90 global/utility.F90
init/compile_descr.F90 kpoints/kpoints.f90 io/xmlOutput.F90 kpoints/brzone2.f90 cdn/slab_dim.f90 cdn/slabgeom.f90 dos/nstm3.f90 cdn/int_21.f90
cdn/int_21lo.f90 cdn_mt/rhomt21.f90 cdn_mt/rhonmt21.f90 force/force_a21.F90 force/force_a21_lo.f90 force/force_a21_U.f90 force/force_a12.f90
......
#Set the compilers to mpiifort, mpiicc, mpiicpc
export FC=${FC:=mpiifort}
export CC=${CC:=gcc}
export CXX=${CXX:=mpiicpc}
#Special flags for docker image
export FLEUR_LIBRARIES="/usr/local/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group /usr/local/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64/libmkl_intel_lp64.a /usr/local/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64/libmkl_intel_thread.a /usr/local/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64/libmkl_core.a /usr/local/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a /usr/local/intel/compilers_and_libraries_2018.1.163/linux/compiler/lib/intel64/libiomp5.a -Wl,--end-group -Wl,-Bstatic -liomp5 -lxml2 -lz -llzma -Wl,-Bdynamic -lpthread -lm -ldl -Wl,-Bstatic -lxcf03 -lxc"
export CMAKE_Fortran_FLAGS="-axSSE2 -qopenmp-link static -static_mpi -static-intel"
......@@ -733,7 +733,8 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
WRITE(xPathB,"(a,a,i0,a)") TRIM(ADJUSTL(xpathA)),'/shape[',i,']'
field%efield%shapes(i)=TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB)))))
ENDDO
ELSE
ALLOCATE(field%efield%shapes(0))
END IF
! Read in optional energy parameter limits
......
......@@ -119,11 +119,11 @@ CONTAINS
!ELSE
results%tote = results%tote - 0.5e0*results%te_hfex%valence + 0.5e0*results%te_hfex%core
!END IF
WRITE (6,FMT=8100) 0.5e0*results%te_hfex%valence
WRITE (6,FMT=8101) 0.5e0*results%te_hfex%core
ENDIF
WRITE (6,FMT=8100) 0.5e0*results%te_hfex%valence
WRITE (6,FMT=8101) 0.5e0*results%te_hfex%core
8100 FORMAT (/,10x,'Fock-exchange energy (valence)=',t40,ES20.10)
8101 FORMAT (10x,'Fock-exchange energy (core)=',t40,ES20.10)
8100 FORMAT (/,10x,'Fock-exchange energy (valence)=',t40,f20.10)
8101 FORMAT (10x,'Fock-exchange energy (core)=',t40,f20.10)
! ----> VM terms
......@@ -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)
......
......@@ -27,7 +27,6 @@ CONTAINS
! generate nspd points on a sherical shell with radius 1.0
! angular mesh equidistant in phi,
! theta are zeros of the legendre polynomials
!if(.not. allocated(wt)) then
ALLOCATE (wt(atoms%nsp()), rx(3, atoms%nsp()), thet(atoms%nsp()))
CALL gaussp(atoms%lmaxd, rx, wt)
! generate the lattice harmonics on the angular mesh
......
......@@ -105,9 +105,8 @@ CONTAINS
REAL :: theta,phi
REAL,ALLOCATABLE :: ch(:,:)
nsp=(atoms%lmaxd+1+MOD(atoms%lmaxd+1,2))*(2*atoms%lmaxd+1)*atoms%jmtd
ALLOCATE(ch(nsp,4))
nsp=nsp/atoms%jmtd
nsp=atoms%nsp()
ALLOCATE(ch(nsp*atoms%jmtd,4))
CALL xcpot%init("vwn",.FALSE.,1)
CALL init_mt_grid(4,atoms,sphhar,xcpot,sym)
......
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