Merge branch 'develop' of ifflinux.iff.kfa-juelich.de:fleur into develop

README

-Welcome to the source code of FLEUR
-
-Outline:
-1. Short Overview of the code
-2. Installation
-
-----------------------------------------------
-1. Overview of the code
-----------------------------------------------
-
-The source of FLEUR is organized in several 
-subdirectories. Some of them collect code 
-specific for particular features, others code
-relevant for crutial steps in the code or simply
-code that is usually executed together.
-Here a short description of the directories:
-
-main: contains the main-program and several core subroutines
-init: stuff for the initialization (called from fleur_init in main)
-vgen: potential generation (called from vgen in main)
-eigen: setup of the eigenproblem
-diagonalization: various methods to diagonalize the Hamiltonian
-cdn: general code for the generation of charge
-cdn_mt: charge generation in MT-spheres
-force: code related to the evaluation of forces
-mix: charge/potential mixing routines
-ldau: routines needed in case of LDA+U calculations
-inpgen: code for the input generator (seperate executable inpgen)
-fermi: determination of the fermi-level
-eigen_secvar: second variational solution of the Hamiltonian
-eigen_soc: Spin-orbit related code
-core: Core states
-dos: Code for Density of states, bandstructures
-orbdep: Code for quantities depending on orbitals
-optional: code that is used in special cases like inital charge generation
-wannier: wannier related code
-xc-pot: various exchange-correlation potential routines
-mpi: code for parallel execution
-
-io: subroutines doing IO
-juDFT: timing, error handling, etc
-math: code providing math functionality
-include: c-type include files
-
-global: code used everywhere (here you find types.F90 with the data-types)
-
-cmake: definitions used by cmake (see Installation)
-
-If you modify FLEUR please do so in the develop branch by running
-git checkout -t origin/develop
-after cloning the git repository.
-
-----------------------------------------------
-2. Installation
-----------------------------------------------
-
-For the compilation of FLEUR you will need:
-
-- Fortran compiler (should support Fortran2008)
-- Compatible C compiler for the XML-IO
-- cmake for controlling the make-process
-- Libraries:
-  * LAPACK/BLAS
-  * MPI for parallelization
-  * SCALAPACK or ELPA or ELEMENTAL if you want to use parallel diagonalization
-    	      (without you can only exploit k-point parallelism)
-  * HDF5 for parallel IO (if you have lots of memory, you might not need to do IO :-)
-
-FLEUR now comes with a configuration script. This skript will
-create a build sub-directory in the main FLEUR directory (where this file resides) and
-then use cmake to generate a makefile. You should use it like 
-
-./configure.sh CONFIGURATION
-
-where CONFIGURATION refers to a predefined maschine setup. Call ./configure.sh without any
-argument for more information.
-
-After the configure.sh script finishes, you should do
-
-cd build
-make 
-
-This might generate the FLEUR executables. It most probable will only work on systems we know as
-only for those there will be specific configurations available.
-
+Please see the webpages at www.flapw.de for documentation.

README.md

+Welcome to the source code of FLEUR
+===================================
+
+Please note that the documentation of the
+code can be found at the [FLEUR Homepage]
+(http://www.flapw.de/pm/index.php?n=User-Documentation.Documentation).
+
+For further instructions on Installation/Usage,
+please check the [FLEUR Homepage]
+(http://www.flapw.de/pm/index.php?n=User-Documentation.Documentation).
+
+The rest of this document summarizes only the 
+structure of the FLEUR source code. Did
+we mention to check the Homepage?
+
+The source of FLEUR is organized in several 
+subdirectories. Some of them collect code 
+specific for particular features, others code
+relevant for crutial steps in the code or simply
+code that is usually executed together.
+Here a short description of the directories:
+
+* main: contains the main-program and several core subroutines
+* init: stuff for the initialization (called from fleur_init in main)
+* vgen: potential generation (called from vgen in main)
+* eigen: setup of the eigenproblem
+* diagonalization: various methods to diagonalize the Hamiltonian
+* cdn: general code for the generation of charge
+* cdn_mt: charge generation in MT-spheres
+* force: code related to the evaluation of forces
+* mix: charge/potential mixing routines
+* ldau: routines needed in case of LDA+U calculations
+* inpgen: code for the input generator (seperate executable inpgen)
+* fermi: determination of the fermi-level
+* eigen_secvar: second variational solution of the Hamiltonian
+* eigen_soc: Spin-orbit related code
+* core: Core states
+* dos: Code for Density of states, bandstructures
+* orbdep: Code for quantities depending on orbitals
+* optional: code that is used in special cases like inital charge generation
+* wannier: wannier related code
+* xc-pot: various exchange-correlation potential routines
+* mpi: code for parallel execution
+* io: subroutines doing IO
+* juDFT: timing, error handling, etc
+* math: code providing math functionality
+* include: c-type include files
+* global: code used everywhere (here you find types.F90 with the data-types)
+* cmake: definitions used by cmake
+
+If you modify FLEUR please do so in the develop branch by running
+'git checkout -t origin/develop'
+after cloning the git repository. For larger changes you might want to
+create your own branch.
+
+

TODO

-List of BUGS/ things not tested or implemented:
--omp bug in vmtxc oder xcall
--Wannier part
--Hybrid functionals
--one-dimensional code
-

cmake/buildbot.sh

+#!/usr/bin/env bash
+
+#This skript is used by buildbot to set up the environment on different machines
+# is loads modules and sets environment variables by sourcing the corresponding 
+# files in the machines directory and then calls the configuration script with
+# the correct machine name
+
+# the environment variable BUILDSLAVE_MACHINE must be set correctly for this to work
+DIR="`dirname \"$0\"`"
+m=$BUILDSLAVE_MACHINE
+export FLEUR_CONFIG_MACHINE=$m
+
+if [[ $m =~ "JURECA-GPU" ]]
+then
+    source $DIR/machines/JURECA/pgisource.sh
+    export FLEUR_CONFIG_MACHINE=JURECA
+elif [[ $m =~ "JURECA-GCC" ]]
+then
+    source $DIR/machines/JURECA/gccsource.sh
+    export FLEUR_CONFIG_MACHINE=AUTO
+elif [[ $m =~ "JURECA" ]]
+then
+    source $DIR/machines/JURECA/intelsource.sh
+    export FLEUR_CONFIG_MACHINE=JURECA
+elif [[ $m =~ "JUQUEEN" ]]
+then
+    source $DIR/machines/JUQUEEN/xlfsource.sh
+    export FLEUR_CONFIG_MACHINE=JUQUEEN
+fi
+
+$*
+
+

cmake/compilerflags.cmake

@@ -7,13 +7,12 @@ if (${CMAKE_Fortran_COMPILER_ID} MATCHES "Intel")
       set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mkl -r8 -qopenmp")
    endif()     
    set(CMAKE_Fortran_FLAGS_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE} -xHost -O4")
-   set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -C -traceback -O0 -g")
+   set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -C -traceback -O0 -g -ftrapuv -check uninit ")
 elseif(${CMAKE_Fortran_COMPILER_ID} MATCHES "PGI")
    message("PGI Fortran detected")
    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_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE} -fast -O3")
    set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -C -traceback -O0 -g -Mchkstk -Mchkptr")
-   set(FLEUR_LIBRARIES ${FLEUR_LIBRARIES} "-lstdc++;-L$ENV{MKLROOT}/lib/intel64;-lmkl_scalapack_lp64;-lmkl_intel_lp64;-lmkl_pgi_thread;-lmkl_core;-lmkl_blacs_intelmpi_lp64")
 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") 
@@ -26,5 +25,5 @@ elseif(${CMAKE_Fortran_COMPILER_ID} MATCHES "GNU")
    message("gfortran detected")
    set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -ffree-line-length-none -fopenmp -fdefault-real-8 ")
    set(CMAKE_Fortran_FLAGS_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE} -O4")
-   set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -O0 -g")
+   set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -fdump-core -Wall -Wextra -Warray-temporaries  -fbacktrace -fcheck=all  -finit-real=nan -O0 -g")
 endif()

cmake/config.cmake

+##    This file can help you fixing compilation problems
+##    You should modify it and put it into the working-directory 
+##    in which you call the configuration scipt 
+##    Note: the full file is a comment currently, lines starting with 
+##    single # should be modified. Remove the # afterwards.
+
+##    Set the compiler names, often cmake is good at finding the C-compiler
+##    but not the fortran compiler you what to use
+#set(CMAKE_Fortran_COMPILER mpiifort)
+#set(CMAKE_C_COMPILER mpiicc)
+
+##    Set options for the FORTRAN compiler:
+##    You at least will need something like -r8 to promote real variables to double
+##    precision. You can check cmake/compilerflags to see what is used for known compilers
+##    Add also include pathes here. This might be nescessary for libraries with a F90 interface
+##    such as ELPA,HDF5,...
+#set(FLEUR_Fortran_FLAGS "-r8 -Isomepath")
+##    Add linker stuff. Here you should add the -L and -l options needed for the linker to
+##    find libraries. Please mind the format!
+#set(FLEUR_LIBRARIES ${FLEUR_LIBRARIES} "-L$ENV{HOME/somepath;-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64")

cmake/machines.sh

@@ -19,36 +19,34 @@ function configure_machine(){
 	then
 	    echo "Intel toolchain used"
 	    if module list 2>&1| grep -q Python &&
-               module list 2>&1| grep -q CMake &&
 	       module list 2>&1| grep -q ELPA
                #module list 2>&1| grep -q HDF5 
 	    then
 		echo "All required modules load loaded"
 	    else
 		echo "You have to load the required modules"
-		echo "See and/or source $DIR/cmake/maschines/JURECA/intelsource.sh"
+		echo "See and/or source $DIR/cmake/machines/JURECA/intelsource.sh"
 		exit
 	    fi
-	    cp $DIR/cmake/maschines/JURECA/JURECA.cmake config.cmake
+	    cp $DIR/cmake/machines/JURECA/JURECA.cmake config.cmake
 	elif module list 2>&1 |grep -q PGI
 	then
 	    echo "PGI toolchain used"
 	    if module list 2>&1| grep -q MVAPICH2 &&
-               module list 2>&1| grep -q CMake &&
 	       [ -n "${MAGMA_ROOT}" ] &&
 	       [ -n "${XML2_ROOT}" ] 
             then
 		echo "All required modules loaded, all variables set"
 	    else
 		echo "Not all modules are loaded"
-		echo "See and/or source $DIR/cmake/maschines/JURECA/pgisource.sh"
+		echo "See and/or source $DIR/cmake/machines/JURECA/pgisource.sh"
 		echo "And set the variables XML2_ROOT and MAGMA_ROOT"
 		exit
 	    fi
-	    cp $DIR/cmake/maschines/JURECA/JURECAGPU.cmake config.cmake
+	    cp $DIR/cmake/machines/JURECA/JURECAGPU.cmake config.cmake
 	else
 	    echo "You have to load the correct modules for compiling"
-	    echo " Look for files to source in $DIR/cmake/maschines/JURECA"
+	    echo " Look for files to source in $DIR/cmake/machines/JURECA"
 	    exit
 	fi
     # JUQUEEN
@@ -64,13 +62,13 @@ function configure_machine(){
 	   echo "module load hdf5/1.8.15_BGQ scalapack/2.0.2_elpa_simd"
 	   exit
 	fi
-        cp $DIR/cmake/maschines/JUQUEEN/JUQUEEN.cmake config.cmake
+        cp $DIR/cmake/machines/JUQUEEN/JUQUEEN.cmake config.cmake
 	
     #IFF linux cluster
     elif [ "$machine" = "IFF" ]
     then
 	echo "IFF cluster configuration used"
-	cp $DIR/cmake/maschines/IFF.cmake config.cmake
+	cp $DIR/cmake/machines/IFF.cmake config.cmake
 
     #RWTH cluster
     elif [ "$machine" = "CLAIX" ]
@@ -81,7 +79,7 @@ function configure_machine(){
 	    echo "Please use intelmpi, e.g. do a module switch openmpi intelmpi"
 	    exit
 	fi
-	cp $DIR/cmake/maschines/CLAIX.cmake config.cmake
+	cp $DIR/cmake/machines/CLAIX.cmake config.cmake
 module load LIBRARIES
     elif [ "$machine" = "MARCONI" ]
     then
@@ -90,11 +88,17 @@ module load LIBRARIES
 	    echo "Load the modules needed to compile: intel,intelmpi,cmake"
 	    exit
 	fi
-	cp $DIR/cmake/maschines/MARCONI.cmake config.cmake
+	cp $DIR/cmake/machines/MARCONI.cmake config.cmake
     elif [ "$machine" = "AUTO" ] 
     then
-	echo "No machine specific settings used"
-	echo "GOOD LUCK!"
+        if [ -r ../config.cmake ] 
+        then
+           echo "Using AUTO-mode with user provided config.cmake"
+           cp ../config.cmake .
+        else
+	   echo "No machine specific settings used"
+	   echo "GOOD LUCK!"
+        fi
     else
 	echo "No valid machine configuration specified"
 	exit

cmake/machines/JUQUEEN/xlfsource.sh

+module load hdf5/1.8.15_BGQ scalapack/2.0.2_elpa_simd

cmake/maschines/JURECA/JURECAGPU.cmake → cmake/machines/JURECA/JURECAGPU.cmake

@@ -3,11 +3,10 @@ set(CMAKE_Fortran_COMPILER mpif90)
 set(CMAKE_C_COMPILER mpicc)
 #Add include pathes
 #set(CMAKE_C_FLAGS " -I$ENV{XML2_ROOT}/include")
+set(FLEUR_LIBRARIES "-lstdc++;-L$ENV{MKLROOT}/lib/intel64;-lmkl_scalapack_lp64;-lmkl_intel_lp64;-lmkl_pgi_thread;-lmkl_core;-lmkl_blacs_intelmpi_lp64"")
 if (ENV{MAGMA_ROOT})
 set(FLEUR_Fortran_FLAGS " -I$ENV{MAGMA_ROOT}/include")
-set(FLEUR_LIBRARIES "-L$ENV{MAGMA_ROOT}/lib;-lmagma")
+set(FLEUR_LIBRARIES "${FLEUR_LIBARIES};-L$ENV{MAGMA_ROOT}/lib;-lmagma")
 endif()
-#Linker Stuff
-#set(FLEUR_LIBRARIES "-L$ENV{XML2_ROOT}/lib;-lxml2;-lz;-L$ENV{MAGMA_ROOT}/lib;-lmagma")
 set(FLEUR_DEFINITIONS ${FLEUR_DEFINITIONS} "CPP_AIX")
 set(FLEUR_MPI_DEFINITIONS ${FLEUR_MPI_DEFINITIONS} "CPP_AIX")

cmake/machines/JURECA/gccsource.sh

+ml purge
+ml CMake GCC Python ParaStationMPI 
+ml OpenBLAS
+export FC=mpif90
+
+

cmake/maschines/JURECA/intelsource.sh → cmake/machines/JURECA/intelsource.sh

 ml purge
 ml use /usr/local/software/jureca/OtherStages
 ml Stages/2016a
-ml intel-para CMake HDF5 ELPA/2015.11.001-hybrid Python
+ml CMake intel-para HDF5 ELPA/2015.11.001-hybrid Python

cmake/machines/JURECA/pgisource.sh

+ml purge
+ml CMake PGI MVAPICH2 libxml2/.2.9.4 imkl

cmake/maschines/JURECA/pgisource.sh

-ml purge
-ml PGI MVAPICH2 CMake libxml2/.2.9.4 imkl

configure.sh

@@ -20,7 +20,6 @@ then
   cmake/machines.sh in this case :-)
   
   In addition you can modify some environment variables:
-        FLEUR_NO_SERIAL     -- if defined no serial executables will be build
         FC                  -- name of Fortran compiler
         CC                  -- name of C compiler
         FLEUR_LIBRARIES     -- list of linker arguments i.e. '-L/lib;-lbla'
@@ -78,6 +77,11 @@ cd $buildname
 
 #Now check the machine and set some defaults 
 machine=$1
+if [[ $machine =~ FLEUR_CONFIG_MACHINE ]]
+then
+    machine=$FLEUR_CONFIG_MACHINE
+fi
+echo "Machine config:$machine"
 configure_machine
 
 #run cmake

diagonalization/eigen_diag.F90

@@ -98,8 +98,6 @@ CONTAINS
     LOGICAL,OPTIONAL,INTENT(IN) :: realdata
 
     !Locals
-    REAL :: time1
-    REAL :: time2
     INTEGER :: ndim,err,n,nn,i,ndim1
     LOGICAL :: parallel
     CHARACTER(len=20)::f

diagonalization/franza.F90

@@ -76,7 +76,6 @@ CONTAINS
 
     !to select real/complex data
     LOGICAL:: l_real
-
     l_real=zMat%l_real
 !    IF (l_real.AND.PRESENT(a_c)) CALL juDFT_error("BUG in franza, call either with real OR complex data")
     IF (l_real) THEN
@@ -161,7 +160,6 @@ CONTAINS
              ENDIF
           ENDDO
           nsize=nred
-
        ENDIF
        !-gu
        ! --> start with Cholesky factorization of b ( so that b = l * l^t)
@@ -228,9 +226,9 @@ CONTAINS
           ENDDO
        ENDIF
        IF (l_real) THEN
-          zMat%z_r = zz_r(:,:ne)
+          zMat%z_r(:,:ne) = zz_r(:,:ne)
        ELSE
-          zMat%z_c = zz_c(:,:ne)
+          zMat%z_c(:,:ne) = zz_c(:,:ne)
        END IF
        !
        IF (ne.GT.neigd) THEN

eigen/hsmt_nonsph.F90

@@ -224,7 +224,7 @@ CONTAINS
                             nc = 1+kii/n_size
                             ii = nc*(nc-1)/2*n_size-(nc-1)*(n_size-n_rank-1)
                             IF ( (n_size==1).OR.(kii+1<=lapw%nv(1)) ) THEN    !
-                               aahlp(ii+1:ii+ki) = aahlp(ii+1:ii+ki)+MATMUL(CONJG(ax(:ki,:lmp)),a(ki,:,iintsp))+MATMUL(CONJG(bx(:ki,:lmp)),b(ki,:lmp,iintsp))
+                               aahlp(ii+1:ii+ki) = aahlp(ii+1:ii+ki)+MATMUL(CONJG(ax(:ki,:lmp)),a(ki,:lmp,iintsp))+MATMUL(CONJG(bx(:ki,:lmp)),b(ki,:lmp,iintsp))
                             ELSE                    ! components for <2||2> block unused
                                aa_tmphlp(:ki) = MATMUL(CONJG(ax(:ki,:lmp)),a(ki,:lmp,iintsp))+MATMUL(CONJG(bx(:ki,:DIMENSION%lmd)),b(ki,:lmp,iintsp))
                                !--->                   spin-down spin-down part
@@ -254,7 +254,7 @@ CONTAINS
                                ii = (lapw%nv(1)+atoms%nlotot+ki-1)*(lapw%nv(1)+atoms%nlotot+ki)/2
                             ENDIF
                             aa_c(ii+1:ii+kjmax) = aa_c(ii+1:ii+kjmax) + chihlp*&
-                                 (MATMUL(CONJG(ax(:kjmax,:lmp)),a(ki,:,iintsp))+MATMUL(CONJG(bx(:kjmax,:lmp)),b(ki,:lmp,iintsp)))
+                                 (MATMUL(CONJG(ax(:kjmax,:lmp)),a(ki,:lmp,iintsp))+MATMUL(CONJG(bx(:kjmax,:lmp)),b(ki,:lmp,iintsp)))
                          ELSE
                             nc = 1+kii/n_size
                             ii = nc*(nc-1)/2*n_size- (nc-1)*(n_size-n_rank-1)

global/chkmt.f90

@@ -125,7 +125,7 @@
          taualAux(1,i) = atoms%taual(1,i) - FLOOR(atoms%taual(1,i))
          taualAux(2,i) = atoms%taual(2,i) - FLOOR(atoms%taual(2,i))
          taualAux(3,i) = atoms%taual(3,i) - FLOOR(atoms%taual(3,i))
-         posAux(:,i) = matmul(amatAux,taualAux(:,i))
+         posAux(:,i) = MATMUL(amatAux,taualAux(:,i))
       END DO
 
 !     2. Get minimal and maximal coordinates for auxiliary unit cell

init/stepf.F90

       MODULE m_stepf
       USE m_juDFT
+      USE m_cdn_io
       CONTAINS
         SUBROUTINE stepf(sym,stars,atoms,oneD, input,cell, vacuum)
           !
@@ -30,8 +31,9 @@
           COMPLEX c_c,c_phs
           REAL c,dd,gs,th,inv_omtil,r_phs
           REAL g_rmt,g_sqr,help,g_abs,fp_omtil,r_c,gr,gx,gy
-          INTEGER i,k,n,n3,na,nn,i1,i2,i3,ic,ifft2d,ifftd,kk
+          INTEGER i,k,n,na,nn,i1,i2,i3,ic,ifft2d,ifftd,kk
           INTEGER ic1,ic2,ic3,icc,im1,im2,im3,loopstart
+          LOGICAL l_error
           !     ..
           !     .. Local Arrays ..
           COMPLEX sf(stars%ng3)
@@ -40,21 +42,14 @@
           INTEGER, ALLOCATABLE :: icm(:,:,:)
           !     ..
           !     ..
-          !--->    if step function on unit14, then just read it in
+          !--->    if step function stored on disc, then just read it in
           !
           ifftd = 27*stars%mx1*stars%mx2*stars%mx3
-          !
-          OPEN (14,file='wkf2',form='unformatted',status='unknown')
-          REWIND 14
-          READ (14,END=10,err=10) n3,n
-          IF (n3.NE.stars%ng3) GO TO 10
-          IF (n.NE.ifftd) GO TO 10
-          READ (14) (stars%ustep(i),i=1,stars%ng3)
-          READ (14) (stars%ufft(i),i=0,ifftd-1)
-          CLOSE (14)
-          RETURN
 
-10        CONTINUE
+          CALL readStepfunction(stars,l_error)
+          IF(.NOT.l_error) THEN
+             RETURN
+          END IF
 
           IF (input%film) THEN
              dd = vacuum%dvac*cell%area/cell%omtil
@@ -262,13 +257,7 @@
 
           DEALLOCATE ( bfft , icm )
 
-          !--->    store on unit14
-          REWIND 14
-          WRITE (14) stars%ng3,ifftd
-          WRITE (14) (stars%ustep(i),i=1,stars%ng3)
-          WRITE (14) (stars%ufft(i),i=0,ifftd-1)
-
-          CLOSE (14)
+          CALL writeStepfunction(stars)
 
         END SUBROUTINE stepf
       END MODULE m_stepf

inpgen/setab.f

@@ -47,21 +47,21 @@
 !  matrices of lattice vectors in full Cartesian units
 
       DO i=1,3
-         amat(i,1) = aa*scale(i)*a1(i)
-         amat(i,2) = aa*scale(i)*a2(i)
-         amat(i,3) = aa*scale(i)*a3(i)
+         amat(i,1) = aa*scale(1)*a1(i)
+         amat(i,2) = aa*scale(2)*a2(i)
+         amat(i,3) = aa*scale(3)*a3(i)
       ENDDO
 
       DO i=1,3
-         bmat(1,i) = (pi_const/(aa*scale(i))) * b1(i)
-         bmat(2,i) = (pi_const/(aa*scale(i))) * b2(i)
-         bmat(3,i) = (pi_const/(aa*scale(i))) * b3(i)
+         bmat(1,i) = (pi_const/(aa*scale(1))) * b1(i)
+         bmat(2,i) = (pi_const/(aa*scale(2))) * b2(i)
+         bmat(3,i) = (pi_const/(aa*scale(3))) * b3(i)
       ENDDO
 
       DO i=1,3
-         amatinv(1,i) = (1.0/(aa*scale(i))) * b1(i)
-         amatinv(2,i) = (1.0/(aa*scale(i))) * b2(i)
-         amatinv(3,i) = (1.0/(aa*scale(i))) * b3(i)
+         amatinv(1,i) = (1.0/(aa*scale(1))) * b1(i)
+         amatinv(2,i) = (1.0/(aa*scale(2))) * b2(i)
+         amatinv(3,i) = (1.0/(aa*scale(3))) * b3(i)
       ENDDO
 
 !--->  check that amat and amatinv consistent 

io/eig66_mem.F90

@@ -253,7 +253,7 @@ CONTAINS
        IF (.NOT.PRESENT(k2).OR..NOT.PRESENT(k3)) CALL juDFT_error("BUG: always read k1,k2,k3")
        k1=d%eig_int(3+1:3+size(k1),nrec)
        k2=d%eig_int(3+d%nmat+1:3+d%nmat+size(k1),nrec)
-       k3=d%eig_int(3+2*d%nmat+1:3+2*d%nmat*size(k1),nrec)
+       k3=d%eig_int(3+2*d%nmat+1:3+2*d%nmat+size(k1),nrec)
     ENDIF
     IF (PRESENT(kveclo)) kveclo=d%eig_int(4+3*d%nmat:3+3*d%nmat+SIZE(kveclo),nrec)
 

io/pot_io.F90

@@ -66,7 +66,7 @@ MODULE m_pot_io
       INTEGER(HID_T)    :: fileID
 #endif
       INTEGER           :: currentStarsIndex,currentLatharmsIndex
-      INTEGER           :: currentStructureIndex
+      INTEGER           :: currentStructureIndex,currentStepfunctionIndex
       INTEGER           :: potentialType
       CHARACTER(LEN=30) :: archiveName
 
@@ -76,7 +76,8 @@ MODULE m_pot_io
 #ifdef CPP_HDF
          INQUIRE(FILE='pot.hdf',EXIST=l_exist)
          IF (l_exist) THEN
-            CALL openPOT_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex)
+            CALL openPOT_HDF(fileID,currentStarsIndex,currentLatharmsIndex,&
+                             currentStructureIndex,currentStepfunctionIndex)
 
             archiveName = 'illegalPotentialArchive'
             IF (archiveType.EQ.POT_ARCHIVE_TYPE_TOT_const) THEN
@@ -97,7 +98,8 @@ MODULE m_pot_io
          END IF
 
          IF(l_exist) THEN
-            CALL openPOT_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex)
+            CALL openPOT_HDF(fileID,currentStarsIndex,currentLatharmsIndex,&
+                             currentStructureIndex,currentStepfunctionIndex)
 
             CALL readPotentialHDF(fileID, archiveName, potentialType,&
                                   iter,fr,fpw,fz,fzxy)
@@ -184,7 +186,7 @@ MODULE m_pot_io
       INTEGER(HID_T)    :: fileID
 #endif
       INTEGER           :: currentStarsIndex,currentLatharmsIndex
-      INTEGER           :: currentStructureIndex
+      INTEGER           :: currentStructureIndex,currentStepfunctionIndex
       INTEGER           :: potentialType
       CHARACTER(LEN=30) :: archiveName
 
@@ -195,7 +197,8 @@ MODULE m_pot_io
 
       IF(mode.EQ.POT_HDF5_MODE) THEN
 #ifdef CPP_HDF
-         CALL openPOT_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex)
+         CALL openPOT_HDF(fileID,currentStarsIndex,currentLatharmsIndex,&
+                          currentStructureIndex,currentStepfunctionIndex)
 
          l_storeIndices = .FALSE.
          IF (currentStarsIndex.EQ.0) THEN
@@ -213,6 +216,11 @@ MODULE m_pot_io
             l_storeIndices = .TRUE.
             CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, currentStructureIndex)
          END IF
+         IF(currentStepfunctionIndex.EQ.0) THEN
+            currentStepfunctionIndex = 1
+            l_storeIndices = .TRUE.
+            CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex, stars)
+         END IF
 
          archiveName = 'illegalPotentialArchive'
          IF (archiveType.EQ.POT_ARCHIVE_TYPE_TOT_const) THEN
@@ -239,11 +247,11 @@ MODULE m_pot_io
          END IF
          CALL writePotentialHDF(input, fileID, archiveName, potentialType,&
                                 currentStarsIndex, currentLatharmsIndex, currentStructureIndex,&
-                                iter,fr,fpw,fzTemp,fzxyTemp)
+                                currentStepfunctionIndex,iter,fr,fpw,fzTemp,fzxyTemp)
 
          IF(l_storeIndices) THEN
             CALL writePOTHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,&
-                                    currentStructureIndex)
+                                    currentStructureIndex,currentStepfunctionIndex)
          END IF
 
          CALL closeCDNPOT_HDF(fileID)

io/xmlOutput.F90

@@ -381,7 +381,7 @@ MODULE m_xmlOutput
 
       IMPLICIT NONE
 
-      CHARACTER(LEN= 30), INTENT(IN)    :: contentList(:)
+      CHARACTER(LEN= *), INTENT(IN)    :: contentList(:)
       CHARACTER(LEN=200), INTENT(INOUT) :: contentLineList(:)