Merge branch 'develop' into relaxation

Conflicts:
	main/totale.f90
	tests/tests/GaAsMultiUForceXML/test.run3
	types/types_setup.F90

.gitignore

@@ -6,7 +6,6 @@ Testing/*
 build
 build.*
 *.o
-*.mod
 *.x
 *.swp
 tags

.gitlab-ci.yml

@@ -5,6 +5,7 @@ stages:
    - deploy
    - build-pgi
    - test-pgi
+   - build-intel-static
    - build-intel
    - test-intel
 
@@ -65,42 +66,64 @@ pages:
     - triggers
     - web 
 
-#build-pgi:
-#  image: iffregistry.fz-juelich.de/fleur/fleur:pgi
-#  stage: build-pgi
-#  cache: 
-#     paths:
-#       - build.debug
-#  script:
-#    - cd /builds/fleur/fleur; ./configure.sh -d AUTO ; cd build.debug; make 
-#  only:
-#    - schedules
-#    - triggers
-#    - web
+build-pgi:
+  image: iffregistry.fz-juelich.de/fleur/fleur:pgi
+  stage: build-pgi
+  cache: 
+     paths:
+       - build.pgi
+  script:
+    - cd /builds/fleur/fleur; ./configure.sh -l pgi ; cd build.pgi; make 
+  only:
+    - schedules
+    - triggers
+    - web
  
     
-#test-pgi:
-#  image: iffregistry.fz-juelich.de/fleur/fleur:pgi
-#  stage: test-pgi
-#  cache:
-#     paths:
-#       - build.debug
-#  script:
-#    - cd /builds/fleur/fleur/build.debug;ctest
-#  only:
-#     - schedules
-#     - web
-#     - triggers
+test-pgi:
+  image: iffregistry.fz-juelich.de/fleur/fleur:pgi
+  stage: test-pgi
+  cache:
+     paths:
+       - build.pgi
+  script:
+    - cd /builds/fleur/fleur/build.pgi;ctest
+  only:
+     - schedules
+     - 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; CC=gcc 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

.gitmodules

+[submodule "external/hdf5-git"]
+	path = external/hdf5-git
+	url = https://bitbucket.hdfgroup.org/scm/hdffv/hdf5.git
+[submodule "external/libxc-git"]
+	path = external/libxc-git
+	url = https://gitlab.com/libxc/libxc.git

CMakeLists.txt

@@ -10,12 +10,17 @@ set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${tmp}")
 
 include("cmake/CompilerConfig.txt")
 
-include("cmake/ReportConfig.txt")
 include("cmake/Generate_Schema.cmake")
+
 include("cmake/Files_and_Targets.txt")
 
 include("cmake/filespecific.cmake")
 
+include("cmake/ReportConfig.txt")
+
+
+
+
 #install(TARGETS fleur inpgen DESTINATION bin)
 install(PROGRAMS ${CMAKE_BINARY_DIR}/fleur 
         CONFIGURATIONS Debug

cdn/cdntot.f90

@@ -4,7 +4,78 @@ MODULE m_cdntot
 !     vacuum, and mt regions      c.l.fu
 !     ********************************************************
 CONTAINS
-   SUBROUTINE cdntot(mpi,stars,atoms,sym,vacuum,input,cell,oneD,&
+   SUBROUTINE cdntot_integrate(stars,atoms,sym,vacuum,input,cell,oneD, integrand, &
+                                   q, qis, qmt, qvac, qtot, qistot)
+      USE m_intgr, ONLY : intgr3
+      USE m_constants
+      USE m_qsf
+      USE m_pwint
+      USE m_types
+      USE m_juDFT
+      USE m_convol
+      IMPLICIT NONE
+      TYPE(t_stars),INTENT(IN)  :: stars
+      TYPE(t_atoms),INTENT(IN)  :: atoms
+      TYPE(t_sym),INTENT(IN)    :: sym
+      TYPE(t_vacuum),INTENT(IN) :: vacuum
+      TYPE(t_input),INTENT(IN)  :: input
+      TYPE(t_cell),INTENT(IN)   :: cell
+      TYPE(t_oneD),INTENT(IN)   :: oneD
+      TYPE(t_potden),INTENT(IN) :: integrand
+      REAL, INTENT(out)         :: q(input%jspins), qis(input%jspins), qmt(atoms%ntype,input%jspins),&
+                                   qvac(2,input%jspins), qtot, qistot
+      INTEGER                   :: jsp, j, ivac, nz, n
+      REAL                      :: q2(vacuum%nmz), w, rht1(vacuum%nmzd,2,input%jspins)
+      COMPLEX                   :: x(stars%ng3)
+      
+      CALL timestart("cdntot")
+      qtot = 0.0
+      qistot = 0.0
+      DO jsp = 1,input%jspins
+         q(jsp) = 0.0
+!     -----mt charge
+         CALL timestart("MT")
+         DO n = 1,atoms%ntype
+            CALL intgr3(integrand%mt(:,0,n,jsp),atoms%rmsh(:,n),atoms%dx(n),atoms%jri(n),w)
+            qmt(n, jsp) = w*sfp_const
+            q(jsp) = q(jsp) + atoms%neq(n)*qmt(n,jsp)
+         ENDDO
+         CALL timestop("MT")
+!     -----vacuum region
+         IF (input%film) THEN
+            DO ivac = 1,vacuum%nvac
+               DO nz = 1,vacuum%nmz
+                  IF (oneD%odi%d1) THEN
+                     rht1(nz,ivac,jsp) = (cell%z1+(nz-1)*vacuum%delz)*&
+                                           integrand%vacz(nz,ivac,jsp)
+                  ELSE
+                     rht1(nz,ivac,jsp) =  integrand%vacz(nz,ivac,jsp)
+                  END IF
+               END DO
+               CALL qsf(vacuum%delz,rht1(1,ivac,jsp),q2,vacuum%nmz,0)
+               qvac(ivac,jsp) = q2(1)*cell%area
+               IF (.NOT.oneD%odi%d1) THEN
+                  q(jsp) = q(jsp) + qvac(ivac,jsp)*2./real(vacuum%nvac)
+               ELSE
+                  q(jsp) = q(jsp) + cell%area*q2(1)
+               END IF
+            ENDDO
+         END IF
+!     -----is region
+         qis(jsp) = 0.
+
+         CALL pwint_all(stars,atoms,sym,oneD,cell,1,stars%ng3,x)
+         DO j = 1,stars%ng3
+            qis(jsp) = qis(jsp) + integrand%pw(j,jsp)*x(j)*stars%nstr(j)
+         ENDDO
+
+         qistot = qistot + qis(jsp)
+         q(jsp) = q(jsp) + qis(jsp)
+         qtot = qtot + q(jsp)
+      END DO ! loop over spins
+   END SUBROUTINE cdntot_integrate
+
+   SUBROUTINE cdntot(stars,atoms,sym,vacuum,input,cell,oneD,&
                      den,l_printData,qtot,qistot)
 
       USE m_intgr, ONLY : intgr3
@@ -18,7 +89,6 @@ CONTAINS
       IMPLICIT NONE
 
 !     .. Scalar Arguments ..
-      TYPE(t_mpi),INTENT(IN)    :: mpi
       TYPE(t_stars),INTENT(IN)  :: stars
       TYPE(t_atoms),INTENT(IN)  :: atoms
       TYPE(t_sym),INTENT(IN)    :: sym
@@ -32,82 +102,36 @@ CONTAINS
 
 !     .. Local Scalars ..
       COMPLEX x(stars%ng3)
-      REAL q,qis,w,mtCharge
-      INTEGER i,ivac,j,jspin,n,nz
+      REAL q(input%jspins),qis(input%jspins),w,mtCharge
+      INTEGER i,ivac,j,jsp,n,nz
 !     ..
 !     .. Local Arrays ..
-      REAL qmt(atoms%ntype),qvac(2),q2(vacuum%nmz),rht1(vacuum%nmzd,2,input%jspins)
+      REAL qmt(atoms%ntype,input%jspins),qvac(2,input%jspins)
       INTEGER, ALLOCATABLE :: lengths(:,:)
       CHARACTER(LEN=20) :: attributes(6), names(6)
-!     ..
-!     .. Intrinsic Functions ..
-      INTRINSIC real
-!     ..
-!
+      
+      call cdntot_integrate(stars,atoms,sym,vacuum,input,cell,oneD, den, &
+                                   q, qis, qmt, qvac, qtot, qistot)
+ 
       IF (input%film) THEN
          ALLOCATE(lengths(4+vacuum%nvac,2))
       ELSE
          ALLOCATE(lengths(4,2))
       END IF
-      CALL timestart("cdntot")
-      qtot = 0.e0
-      qistot = 0.e0
-      DO jspin = 1,input%jspins
-         q = 0.e0
-!     -----mt charge
-         CALL timestart("MT")
-         DO n = 1,atoms%ntype
-            CALL intgr3(den%mt(:,0,n,jspin),atoms%rmsh(:,n),atoms%dx(n),atoms%jri(n),w)
-            qmt(n) = w*sfp_const
-            q = q + atoms%neq(n)*qmt(n)
-         ENDDO
-         CALL timestop("MT")
-!     -----vacuum region
-         IF (input%film) THEN
-            DO ivac = 1,vacuum%nvac
-               DO nz = 1,vacuum%nmz
-                  IF (oneD%odi%d1) THEN
-                     rht1(nz,ivac,jspin) = (cell%z1+(nz-1)*vacuum%delz)*&
-                                           den%vacz(nz,ivac,jspin)
-                  ELSE
-                     rht1(nz,ivac,jspin) =  den%vacz(nz,ivac,jspin)
-                  END IF
-               END DO
-               CALL qsf(vacuum%delz,rht1(1,ivac,jspin),q2,vacuum%nmz,0)
-               qvac(ivac) = q2(1)*cell%area
-               IF (.NOT.oneD%odi%d1) THEN
-                  q = q + qvac(ivac)*2./real(vacuum%nvac)
-               ELSE
-                  q = q + cell%area*q2(1)
-               END IF
-            ENDDO
-         END IF
-!     -----is region
-         IF (.FALSE.) THEN !Change this for old way of determination of int-charge
-            CALL convol(stars,x,den%pw(:,jspin),stars%ufft)
-            qis = x(1)*cell%omtil
-         ELSE
-            qis = 0.
 
-            CALL pwint_all(stars,atoms,sym,oneD,cell,1,stars%ng3,x)
-            DO j = 1,stars%ng3
-               qis = qis + den%pw(j,jspin)*x(j)*stars%nstr(j)
-            ENDDO
-         endif
-         qistot = qistot + qis
-         q = q + qis
-         WRITE (6,FMT=8000) jspin,q,qis, (qmt(n),n=1,atoms%ntype)
-         IF (input%film) WRITE (6,FMT=8010) (i,qvac(i),i=1,vacuum%nvac)
-         mtCharge = SUM(qmt(1:atoms%ntype) * atoms%neq(1:atoms%ntype))
-         names(1) = 'spin'         ; WRITE(attributes(1),'(i0)') jspin       ; lengths(1,1)=4  ; lengths(1,2)=1
-         names(2) = 'total'        ; WRITE(attributes(2),'(f14.7)') q        ; lengths(2,1)=5  ; lengths(2,2)=14
-         names(3) = 'interstitial' ; WRITE(attributes(3),'(f14.7)') qis      ; lengths(3,1)=12 ; lengths(3,2)=14
+      DO jsp = 1,input%jspins
+         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
+         names(2) = 'total'        ; WRITE(attributes(2),'(f14.7)') q(jsp)   ; lengths(2,1)=5  ; lengths(2,2)=14
+         names(3) = 'interstitial' ; WRITE(attributes(3),'(f14.7)') qis(jsp) ; lengths(3,1)=12 ; lengths(3,2)=14
          names(4) = 'mtSpheres'    ; WRITE(attributes(4),'(f14.7)') mtCharge ; lengths(4,1)=9  ; lengths(4,2)=14
          IF(l_printData) THEN
             IF(input%film) THEN
                DO i = 1, vacuum%nvac
                   WRITE(names(4+i),'(a6,i0)') 'vacuum', i
-                  WRITE(attributes(4+i),'(f14.7)') qvac(i)
+                  WRITE(attributes(4+i),'(f14.7)') qvac(i,jsp)
                   lengths(4+i,1)=7
                   lengths(4+i,2)=14
                END DO
@@ -117,9 +141,7 @@ CONTAINS
                CALL writeXMLElementFormPoly('spinDependentCharge',names(1:4),attributes(1:4),lengths)
             END IF
          END IF
-         qtot = qtot + q
       END DO ! loop over spins
-      DEALLOCATE (lengths)
       WRITE (6,FMT=8020) qtot
       IF(l_printData) THEN
          CALL writeXMLElementFormPoly('totalCharge',(/'value'/),(/qtot/),reshape((/5,20/),(/1,2/)))

cdn/qpw_to_nmt.f90

@@ -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)

cdn_mt/cdncore.F90

@@ -12,6 +12,7 @@ SUBROUTINE cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,&
                    stars,cell,sphhar,atoms,vTot,outDen,moments,results)
 
    USE m_constants
+   USE m_judft
    USE m_cdn_io
    USE m_cdnovlp
    USE m_cored

cmake/CompilerConfig.txt

@@ -12,8 +12,8 @@ include("cmake/tests/test_HDF5.cmake")
 include("cmake/tests/test_Wannier90.cmake")
 include("cmake/tests/test_Wannier4.cmake")
 include("cmake/tests/test_Wannier5.cmake")
-include("cmake/tests/test_MAGMA.cmake")
 include("cmake/tests/test_GPU.cmake")
+include("cmake/tests/test_MAGMA.cmake")
 include("cmake/tests/test_LibXC.cmake")
 include("cmake/tests/test_ELPA_onenode.cmake")
 if (FLEUR_USE_MPI)
@@ -22,4 +22,6 @@ include("cmake/tests/test_ELPA.cmake")
 include("cmake/tests/test_ChASE.cmake")
 endif()
 
+include("cmake/tests/test_juDFT.cmake")
+
 include("cmake/compileenv.txt")

cmake/Files_and_Targets.txt

@@ -20,7 +20,6 @@ include(xc-pot/CMakeLists.txt)
 include(cdn/CMakeLists.txt)
 include(diagonalization/CMakeLists.txt)
 include(eigen_soc/CMakeLists.txt)
-include(juDFT/CMakeLists.txt)
 include(math/CMakeLists.txt)
 include(orbdep/CMakeLists.txt)
 include(cdn_mt/CMakeLists.txt)
@@ -54,15 +53,14 @@ 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
- math/outint.f math/grule.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  ${inpgen_F90} global/constants.f90 io/xsf_io.f90
-eigen/orthoglo.F90 juDFT/usage_data.F90 math/ylm4.F90
-global/sort.f90 global/chkmt.f90 inpgen/inpgen.f90 inpgen/set_inp.f90 inpgen/inpgen_help.f90 io/rw_inp.f90 juDFT/juDFT.F90 global/find_enpara.f90
-inpgen/closure.f90 inpgen/inpgen_arguments.F90
-juDFT/info.F90 juDFT/stop.F90 juDFT/args.F90 juDFT/time.F90 juDFT/init.F90 juDFT/sysinfo.F90 juDFT/string.f90 io/w_inpXML.f90 kpoints/julia.f90 global/utility.F90 
+eigen/orthoglo.F90  math/ylm4.F90 mpi/mpi_bc_tool.F90
+global/sort.f90 global/chkmt.f90 inpgen/inpgen.f90 inpgen/set_inp.f90 inpgen/inpgen_help.f90 io/rw_inp.f90  global/find_enpara.f90
+inpgen/closure.f90  math/intgr.F90
+io/w_inpXML.f90 kpoints/julia.f90 global/utility.F90 
 init/compile_descr.F90 kpoints/kpoints.f90 io/xmlOutput.F90 kpoints/brzone2.f90 cdn/slab_dim.f90 cdn/slabgeom.f90 dos/nstm3.f90 cdn/int_21.f90
 cdn/int_21lo.f90 cdn_mt/rhomt21.f90 cdn_mt/rhonmt21.f90 force/force_a21.F90 force/force_a21_lo.f90 force/force_a21_U.f90 force/force_a12.f90
 eigen/tlmplm_store.F90 xc-pot/gaunt.f90 kpoints/unfoldBandKPTS.f90)
@@ -74,36 +72,44 @@ set_source_files_properties(${fleur_F77} PROPERTIES Fortran_FORMAT FIXED)
 set_source_files_properties(${inpgen_F90} PROPERTIES Fortran_FORMAT FREE)
 set_source_files_properties(${inpgen_F77} PROPERTIES Fortran_FORMAT FIXED)
 
+set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${FLEUR_PRECISION_OPTION}")
+
 if (${FLEUR_USE_SERIAL})
    #Serial executables
    add_executable(fleur ${fleur_SRC} ${c_filesFleur})
    target_compile_definitions(fleur PUBLIC ${FLEUR_DEFINITIONS})
    target_link_libraries(fleur ${FLEUR_LIBRARIES})
-   set_target_properties(fleur PROPERTIES Fortran_MODULE_DIRECTORY fleur_modules COMPILE_OPTIONS -Ifleur_modules)
-   #inpgen executable
-   add_executable(inpgen ${inpgen_F77} ${inpgen_F90} ${juDFT_SRC_F90} ${c_filesInpgen})
-   target_compile_definitions(inpgen PUBLIC ${FLEUR_DEFINITIONS})
-   target_link_libraries(inpgen ${FLEUR_LIBRARIES})
-   set_target_properties(inpgen PROPERTIES Fortran_MODULE_DIRECTORY inpgen_modules COMPILE_OPTIONS -Iinpgen_modules)
+   target_link_libraries(fleur juDFT)
+   set_target_properties(fleur PROPERTIES Fortran_MODULE_DIRECTORY modules/fleur COMPILE_OPTIONS -Imodules/fleur)
 endif()
 #parallel executables
 if(${FLEUR_USE_MPI})
   #fleur_MPI
   add_executable(fleur_MPI ${juDFT_HDF} ${juDFT_SRC_F90} ${fleur_SRC} ${c_filesFleur} ${fleur_SRC_MPI})
   target_compile_definitions(fleur_MPI PUBLIC ${FLEUR_MPI_DEFINITIONS})
+  target_compile_options(fleur_MPI PUBLIC ${FLEUR_PRECISION_OPTION})
   target_link_libraries(fleur_MPI ${FLEUR_LIBRARIES})
-  set_target_properties(fleur_MPI PROPERTIES Fortran_MODULE_DIRECTORY fleur_MPI_modules COMPILE_OPTIONS -Ifleur_MPI_modules)
+  target_link_libraries(fleur_MPI juDFT)
+  set_target_properties(fleur_MPI PROPERTIES Fortran_MODULE_DIRECTORY modules/fleur_MPI COMPILE_OPTIONS -Imodules/fleur_MPI)
 endif ()
 
+#inpgen executable
+add_executable(inpgen ${inpgen_F77} ${inpgen_F90} ${juDFT_SRC_F90} ${c_filesInpgen})
+target_compile_definitions(inpgen PUBLIC ${FLEUR_DEFINITIONS})
+target_compile_options(inpgen PUBLIC ${FLEUR_PRECISION_OPTION})
+target_link_libraries(inpgen ${FLEUR_LIBRARIES})
+target_link_libraries(inpgen juDFT)
+set_target_properties(inpgen PROPERTIES Fortran_MODULE_DIRECTORY modules/inpgen COMPILE_OPTIONS -Imodules/inpgen)
 
 
-if (${FLEUR_USE_SERIAL})        
-install(TARGETS fleur inpgen 
-        CONFIGURATIONS Release
-        DESTINATION bin)
-endif()
-if (${FLEUR_USE_MPI})        
-install(TARGETS fleur_MPI 
-        CONFIGURATIONS Release
-        DESTINATION bin)
-endif()
+
+#if (${FLEUR_USE_SERIAL})        
+#install(TARGETS fleur inpgen 
+#        CONFIGURATIONS Release
+#        DESTINATION bin)
+#endif()
+#if (${FLEUR_USE_MPI})        
+#install(TARGETS fleur_MPI 
+#        CONFIGURATIONS Release
+#        DESTINATION bin)
+#endif()

cmake/compilerflags.cmake

 #cmake file to set compiler flags for some of the known compilers
 if (${CMAKE_Fortran_COMPILER_ID} MATCHES "Intel")
    message("Intel Fortran detected")
+   set(FLEUR_PRECISION_OPTION "-r8")
    if (${CMAKE_Fortran_COMPILER_VERSION} VERSION_LESS "13.0.0.0")
       set(FLEUR_WARN_MESSAGE "You are using an old version of the Intel Fortran Compiler. Most likely FLEUR will not be build sucessfully. Consider to upgrade your compiler.")
-      set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mkl -r8 -openmp -assume byterecl")
+      set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mkl -openmp -assume byterecl")
       set(FLEUR_MPI_DEFINITIONS ${FLEUR_MPI_DEFINITIONS} "CPP_OLDINTEL")
       set(FLEUR_DEFINITIONS ${FLEUR_DEFINITIONS} "CPP_OLDINTEL")   
    elseif (${CMAKE_Fortran_COMPILER_VERSION} VERSION_LESS "14.1.0.0")
-      set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mkl -r8 -openmp -assume byterecl")
+      set(FLEUR_WARN_MESSAGE "You are using an old version of the Intel Fortran Compiler. The execution of the fleur_MPI might fail. Consider to upgrade your compiler.")
+      set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mkl -openmp -assume byterecl")
+   elseif (${CMAKE_Fortran_COMPILER_VERSION} VERSION_LESS "17.0.0.0")
+      set(FLEUR_WARN_MESSAGE "You are using an old version of the Intel Fortran Compiler. The execution of the fleur_MPI might fail. Consider to upgrade your compiler.")
+      set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mkl -qopenmp -assume byterecl")
    else()
-      set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mkl -r8 -qopenmp -assume byterecl")
+      set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mkl -qopenmp -assume byterecl")
    endif()     
    set(CMAKE_Fortran_FLAGS_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE} -xHost -O2 -g")
-   set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -C -traceback -O0 -g -ftrapuv -check uninit -check pointers -CB -DCPP_DEBUG")
+   if (${CMAKE_Fortran_COMPILER_VERSION} VERSION_LESS "19.0.0.0")
+       set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -C -traceback -O0 -g -ftrapuv -check uninit -check pointers -DCPP_DEBUG")
+   else()
+       set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -CB -traceback -O0 -g -ftrapuv -check uninit -check pointers -DCPP_DEBUG")
+   endif()
 elseif(${CMAKE_Fortran_COMPILER_ID} MATCHES "PGI")
+   set(FLEUR_PRECISION_OPTION "-Mr8;-Mr8intrinsics")
    message("PGI Fortran detected")
    set(CMAKE_SHARED_LIBRARY_LINK_Fortran_FLAGS "") #fix problem in cmake
    #CPU   
-   set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS}  -mp -Mr8 -Mr8intrinsics")
+   set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS}  -mp")
    #GPU
-   #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mp -Mr8 -Mr8intrinsics -Mcuda=cuda9.0,cc60 -Mcudalib=cublas")
-   #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mp -Mr8 -Mr8intrinsics  -Mcuda:kepler+ -ta:tesla:cuda7.5 -DUSE_STREAMS -DNUM_STREAMS=${N_STREAMS} -Minfo=accel -acc")
-   #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mp -Mr8 -Mr8intrinsics  -Mcuda:cuda9.0,cc70 -DUSE_STREAMS -DNUM_STREAMS=${N_STREAMS} -Minfo=accel -acc")
+   #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mp  -Mcuda=cuda9.0,cc60 -Mcudalib=cublas")
+   #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mp  -Mcuda:kepler+ -ta:tesla:cuda7.5 -DUSE_STREAMS -DNUM_STREAMS=${N_STREAMS} -Minfo=accel -acc")
+   #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mp   -Mcuda:cuda9.0,cc70 -DUSE_STREAMS -DNUM_STREAMS=${N_STREAMS} -Minfo=accel -acc")
    #set(CMAKE_Fortran_FLAGS_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE} -fast -O3")
    set(CMAKE_Fortran_FLAGS_RELEASE "-O1 ") # to prevent cmake from putting -fast which auses problems with PGI18.4
    set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -C -traceback -O0 -g -Mchkstk -Mchkptr -Ktrap=fp -DCPP_DEBUG")
 elseif(${CMAKE_Fortran_COMPILER_ID} MATCHES "XL")
    message("IBM/BG Fortran detected")
-   set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -qsmp=omp -qnosave -qarch=qp -qtune=qp -qrealsize=8 -qfixed -qsuppress=1520-022 -qessl") 
+   set(FLEUR_PRECISION_OPTION "-qrealsize=8")
+   set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -qsmp=omp -qnosave -qarch=qp -qtune=qp  -qfixed -qsuppress=1520-022 -qessl") 
    set(CMAKE_Fortran_FLAGS_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE} -O4   -qsuppress=1500-036")
    set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG}  -O0 -g -DCPP_DEBUG")
    set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -I/bgsys/local/libxml2/include/libxml2")
@@ -35,10 +46,11 @@ elseif(${CMAKE_Fortran_COMPILER_ID} MATCHES "XL")
    set(FLEUR_MPI_DEFINITIONS ${FLEUR_MPI_DEFINITIONS} "CPP_AIX")
 elseif(${CMAKE_Fortran_COMPILER_ID} MATCHES "GNU")
    message("gfortran detected")
+   set(FLEUR_PRECISION_OPTION "-fdefault-real-8")
    if (${CMAKE_Fortran_COMPILER_VERSION} VERSION_LESS "6.1.0")
       message(FATAL_ERROR "Only modern versions of gfortran >6.3 will be able to compile FLEUR\nYou need to specify a different compiler.\nSee the docs at www.flapw.de.\n")
    endif()
-   set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -ffree-line-length-none -fopenmp -fdefault-real-8 ")
+   set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -ffree-line-length-none -fopenmp ")
    set(CMAKE_Fortran_FLAGS_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE} -O2")
    set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -fdump-core -Wall -Wextra -Warray-temporaries  -fbacktrace -fcheck=all  -finit-real=nan -O0 -g -DCPP_DEBUG")
 endif()

cmake/machines/CLAIX.sh

@@ -25,4 +25,11 @@
     FLEUR_INCLUDEDIR="$FLEUR_INCLUDEDIR $ELPA_MODULES"
   fi
 
+  #MAGMA
+  if [ $MAGMADIR ]
+  then
+    CLI_USE_MAGMA=1
+    FLEUR_LIBDIR="$FLEUR_LIBDIR $MAGMALIB $MKLROOT/lib/intel64"
+    FLEUR_INCLUDEDIR="$FLEUR_INCLUDEDIR $MAGMADIR/include $MKLROOT/include"
+  fi 
  

cmake/machines/INTEL_DOCKER_STATIC.sh

+#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"
+
+
+

cmake/process_arguments.sh

@@ -22,6 +22,7 @@ do
 	-magma) shift; CLI_USE_MAGMA=$1;;
 	-gpu) shift; CLI_USE_GPU=$1;;
 	-chase) shift; CLI_USE_CHASE=$1;;
+        -libxc) shift; CLI_USE_LIBXC=$1;;
 	-link) shift; CLI_LIBRARIES=$1;;
 	-libdir) shift; CLI_LIBDIR="$CLI_LIBDIR $1";;
 	-flags) shift; CLI_FLAGS=$1;;
@@ -81,10 +82,11 @@ General options:
   -cmake_opts # : additional options for cmake can be specified here directly
  
 Command line options to switch on/off features. These options overwrite the results of 
-the test and might lead to the configuration to fail.
+the test and might lead to the configuration to fail. 
   -hdf5    [TRUE|FALSE] : use HDF5 library
   -wannier [TRUE|FALSE] : use Wannier90 library
   -mpi     [TRUE|FALSE] : compile the MPI parallel version
+  -libxc   [TRUE|FALSE] : use libxc library
 
 Command line option to compile external libraries:
   -external # : download and compile external libraries before building FLEUR

cmake/store_environment.sh

@@ -101,11 +101,14 @@ then
     echo "set(CLI_FLEUR_USE_GPU $CLI_USE_GPU)"  >>config.cmake
 fi
 
+if [ "$CLI_USE_LIBXC" ]
+then
+    echo "set(CLI_FLEUR_USE_LIBXC $CLI_USE_LIBXC)"  >>config.cmake
+fi
+
 if [ "$CLI_USE_SERIAL" ]
 then
-    echo "set(FLEUR_USE_SERIAL $CLI_USE_SERIAL)"  >>config.cmake
-else
-    echo "set(FLEUR_USE_SERIAL TRUE)"  >>config.cmake
+    echo "set(CLI_FLEUR_USE_SERIAL $CLI_USE_SERIAL)"  >>config.cmake
 fi
 
 if [ "$CLI_ELPA_OPENMP" ]

cmake/tests/test_GPU.cmake

@@ -13,6 +13,10 @@ if (CLI_FLEUR_USE_GPU)
    elseif(${CLI_FLEUR_USE_GPU} MATCHES "nvtx")
       #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS}  -Mcuda=cuda9.1,cc60,ptxinfo,lineinfo -Mcuda=rdc -Mcudalib=cublas -lnvToolsExt ")
       set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS}  -Mcuda=cuda9.1,cc60 -Mcuda=rdc -Mcudalib=cublas -lnvToolsExt ")
+   elseif(${CLI_FLEUR_USE_GPU} MATCHES "magma")
+      #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS}  -Mcuda=cuda9.1,cc60 -Mcuda=rdc -Mcudalib=cublas -lnvToolsExt -lmagma -lmkl_intel_lp64 -lmkl_core")
+      #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS}  -Mcuda=cuda9.2,cc60 -Mcuda=rdc -Mcudalib=cublas -lnvToolsExt -lmagma -lmkl_intel_lp64 -lmkl_core")
+      set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS}  -Mcuda=cc60 -Mcuda=rdc -lcublas -lnvToolsExt -lmagma -lmkl_intel_lp64 -lmkl_core")
    elseif(${CLI_FLEUR_USE_GPU} MATCHES "emu")
       #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -Mcuda=emu -Mcudalib=cublas -Minfo=accel ")
       set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -Mcuda=emu -Mcudalib=cublas ")
@@ -20,15 +24,15 @@ if (CLI_FLEUR_USE_GPU)
    set(FLEUR_MPI_DEFINITIONS ${FLEUR_MPI_DEFINITIONS} "CPP_GPU" "CPP_MANAGED=,MANAGED")
    set(FLEUR_DEFINITIONS ${FLEUR_DEFINITIONS} "CPP_GPU" "CPP_MANAGED=,MANAGED")
 #Now check for cusolverDN library
-   set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -Mcuda -ta=tesla,cuda9.1 ")
-   try_compile(FLEUR_USE_CUSOLVER ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/tests/test_cusolver.c
-	    LINK_LIBRARIES "-lcusolver"