merge develop

.gitlab-ci.yml

@@ -123,7 +123,7 @@ 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 -d -l intel INTEL_MPI ; cd build.intel.debug; 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

io/cdnpot_io_hdf.F90

@@ -1946,9 +1946,10 @@ MODULE m_cdnpot_io_hdf
 
    SUBROUTINE writePotentialHDF(input, fileID, archiveName, potentialType,&
                                 starsIndex, latharmsIndex, structureIndex,stepfunctionIndex,&
-                                iter,fr,fpw,fz,fzxy)
+                                iter,pot,fpw)
 
       TYPE(t_input),    INTENT(IN) :: input
+      TYPE(t_potden),   INTENT(IN) :: pot
       INTEGER(HID_T),   INTENT(IN) :: fileID
       INTEGER,          INTENT(IN) :: potentialType
       INTEGER,          INTENT(IN) :: starsIndex, latharmsIndex, structureIndex
@@ -1957,10 +1958,7 @@ MODULE m_cdnpot_io_hdf
 
       INTEGER, INTENT (IN)         :: iter
 
-      REAL,    INTENT (IN)         :: fr(:,:,:,:)
-      REAL,    INTENT (IN)         :: fz(:,:,:)
       COMPLEX, INTENT (IN)         :: fpw(:,:)
-      COMPLEX, INTENT (IN)         :: fzxy(:,:,:,:)
 
       INTEGER                      :: ntype,jmtd,nmzd,nmzxyd,nlhd,ng3,ng2
       INTEGER                      :: nmz, nvac, od_nq2, nmzxy
@@ -2070,7 +2068,7 @@ MODULE m_cdnpot_io_hdf
 
             dimsInt(:4)=(/jmtd,nlhd+1,ntype,input%jspins/)
             CALL h5dopen_f(groupID, 'fr', frSetID, hdfError)
-            CALL io_write_real4(frSetID,(/1,1,1,1/),dimsInt(:4),fr)
+            CALL io_write_real4(frSetID,(/1,1,1,1/),dimsInt(:4),pot%mt)
             CALL h5dclose_f(frSetID, hdfError)
 
             dimsInt(:3)=(/2,ng3,input%jspins/)
@@ -2081,12 +2079,12 @@ MODULE m_cdnpot_io_hdf
             IF (l_film) THEN
                dimsInt(:3)=(/nmzd,2,input%jspins/)
                CALL h5dopen_f(groupID, 'fz', fzSetID, hdfError)
-               CALL io_write_real3(fzSetID,(/1,1,1/),dimsInt(:3),fz)
+               CALL io_write_real3(fzSetID,(/1,1,1/),dimsInt(:3),pot%vacz(:,:,:input%jspins))
                CALL h5dclose_f(fzSetID, hdfError)
 
                dimsInt(:5)=(/2,nmzxyd,ng2-1,2,input%jspins/)
                CALL h5dopen_f(groupID, 'fzxy', fzxySetID, hdfError)
-               CALL io_write_complex4(fzxySetID,(/-1,1,1,1,1/),dimsInt(:5),fzxy)
+               CALL io_write_complex4(fzxySetID,(/-1,1,1,1,1/),dimsInt(:5),pot%vacxy(:,:,:,:input%jspins))
                CALL h5dclose_f(fzxySetID, hdfError)
             END IF
 
@@ -2099,7 +2097,7 @@ MODULE m_cdnpot_io_hdf
             CALL h5screate_simple_f(4,dims(:4),frSpaceID,hdfError)
             CALL h5dcreate_f(groupID, "fr", H5T_NATIVE_DOUBLE, frSpaceID, frSetID, hdfError)
             CALL h5sclose_f(frSpaceID,hdfError)
-            CALL io_write_real4(frSetID,(/1,1,1,1/),dimsInt(:4),fr)
+            CALL io_write_real4(frSetID,(/1,1,1,1/),dimsInt(:4),pot%mt)
             CALL h5dclose_f(frSetID, hdfError)
 
             dims(:3)=(/2,ng3,input%jspins/)
@@ -2116,7 +2114,7 @@ MODULE m_cdnpot_io_hdf
                CALL h5screate_simple_f(3,dims(:3),fzSpaceID,hdfError)
                CALL h5dcreate_f(groupID, "fz", H5T_NATIVE_DOUBLE, fzSpaceID, fzSetID, hdfError)
                CALL h5sclose_f(fzSpaceID,hdfError)
-               CALL io_write_real3(fzSetID,(/1,1,1/),dimsInt(:3),fz)
+               CALL io_write_real3(fzSetID,(/1,1,1/),dimsInt(:3),pot%vacz(:,:,:input%jspins))
                CALL h5dclose_f(fzSetID, hdfError)
 
                dims(:5)=(/2,nmzxyd,ng2-1,2,input%jspins/)
@@ -2124,7 +2122,7 @@ MODULE m_cdnpot_io_hdf
                CALL h5screate_simple_f(5,dims(:5),fzxySpaceID,hdfError)
                CALL h5dcreate_f(groupID, "fzxy", H5T_NATIVE_DOUBLE, fzxySpaceID, fzxySetID, hdfError)
                CALL h5sclose_f(fzxySpaceID,hdfError)
-               CALL io_write_complex4(fzxySetID,(/-1,1,1,1,1/),dimsInt(:5),fzxy)
+               CALL io_write_complex4(fzxySetID,(/-1,1,1,1,1/),dimsInt(:5),pot%vacxy(:,:,:,:input%jspins))
                CALL h5dclose_f(fzxySetID, hdfError)
             END IF
 
@@ -2149,7 +2147,7 @@ MODULE m_cdnpot_io_hdf
          CALL h5screate_simple_f(4,dims(:4),frSpaceID,hdfError)
          CALL h5dcreate_f(groupID, "fr", H5T_NATIVE_DOUBLE, frSpaceID, frSetID, hdfError)
          CALL h5sclose_f(frSpaceID,hdfError)
-         CALL io_write_real4(frSetID,(/1,1,1,1/),dimsInt(:4),fr)
+         CALL io_write_real4(frSetID,(/1,1,1,1/),dimsInt(:4),pot%mt)
          CALL h5dclose_f(frSetID, hdfError)
 
          dims(:3)=(/2,ng3,input%jspins/)
@@ -2166,7 +2164,7 @@ MODULE m_cdnpot_io_hdf
             CALL h5screate_simple_f(3,dims(:3),fzSpaceID,hdfError)
             CALL h5dcreate_f(groupID, "fz", H5T_NATIVE_DOUBLE, fzSpaceID, fzSetID, hdfError)
             CALL h5sclose_f(fzSpaceID,hdfError)
-            CALL io_write_real3(fzSetID,(/1,1,1/),dimsInt(:3),fz)
+            CALL io_write_real3(fzSetID,(/1,1,1/),dimsInt(:3),pot%vacz(:,:,:input%jspins))
             CALL h5dclose_f(fzSetID, hdfError)
 
             dims(:5)=(/2,nmzxyd,ng2-1,2,input%jspins/)
@@ -2174,7 +2172,7 @@ MODULE m_cdnpot_io_hdf
             CALL h5screate_simple_f(5,dims(:5),fzxySpaceID,hdfError)
             CALL h5dcreate_f(groupID, "fzxy", H5T_NATIVE_DOUBLE, fzxySpaceID, fzxySetID, hdfError)
             CALL h5sclose_f(fzxySpaceID,hdfError)
-            CALL io_write_complex4(fzxySetID,(/-1,1,1,1,1/),dimsInt(:5),fzxy)
+            CALL io_write_complex4(fzxySetID,(/-1,1,1,1,1/),dimsInt(:5),pot%vacxy(:,:,:,:input%jspins))
             CALL h5dclose_f(fzxySetID, hdfError)
          END IF
 

io/pot_io.F90

@@ -160,23 +160,23 @@ MODULE m_pot_io
    END SUBROUTINE readPotential
 
    SUBROUTINE writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,&
-                             iter,fr,fpw,fz,fzxy)
-
-      TYPE(t_stars),INTENT(IN)  :: stars
-      TYPE(t_vacuum),INTENT(IN) :: vacuum
-      TYPE(t_atoms),INTENT(IN)  :: atoms
-      TYPE(t_cell), INTENT(IN)  :: cell
-      TYPE(t_sphhar),INTENT(IN) :: sphhar
-      TYPE(t_input),INTENT(IN)  :: input
-      TYPE(t_sym),INTENT(IN)    :: sym
-      TYPE(t_oneD),INTENT(IN)   :: oneD
+                             iter,pot,fpw)
+
+      TYPE(t_stars),INTENT(IN)      :: stars
+      TYPE(t_vacuum),INTENT(IN)     :: vacuum
+      TYPE(t_atoms),INTENT(IN)      :: atoms
+      TYPE(t_cell), INTENT(IN)      :: cell
+      TYPE(t_sphhar),INTENT(IN)     :: sphhar
+      TYPE(t_input),INTENT(IN)      :: input
+      TYPE(t_sym),INTENT(IN)        :: sym
+      TYPE(t_oneD),INTENT(IN)       :: oneD
+      TYPE(t_potden), INTENT(INOUT) :: pot
 
       INTEGER, INTENT (IN)      :: iter
       INTEGER, INTENT (IN)      :: archiveType
       !     ..
       !     .. Array Arguments ..
-      COMPLEX, INTENT (IN) :: fpw(stars%ng3,input%jspins), fzxy(vacuum%nmzxyd,stars%ng2-1,2,input%jspins)
-      REAL,    INTENT (IN) :: fr(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins), fz(vacuum%nmzd,2,input%jspins)
+      COMPLEX, INTENT (IN) :: fpw(stars%ng3,input%jspins)
 
       ! local variables
       INTEGER           :: mode, iUnit
@@ -191,9 +191,6 @@ MODULE m_pot_io
       INTEGER           :: potentialType
       CHARACTER(LEN=30) :: archiveName
 
-      REAL              :: fzTemp(vacuum%nmzd,2,input%jspins)
-      COMPLEX           :: fzxyTemp(vacuum%nmzxyd,stars%ng2-1,2,input%jspins)
-
       CALL getMode(mode)
 
       IF(mode.EQ.POT_HDF5_MODE) THEN
@@ -218,19 +215,17 @@ MODULE m_pot_io
 
          potentialType = POTENTIAL_TYPE_IN_const
 
-         fzTemp(:,:,:) = fz(:,:,:)
-         fzxyTemp(:,:,:,:) = fzxy(:,:,:,:)
          IF(vacuum%nvac.EQ.1) THEN
-            fzTemp(:,2,:)=fzTemp(:,1,:)
+            pot%vacz(:,2,:) = pot%vacz(:,1,:)
             IF (sym%invs) THEN
-               fzxyTemp(:,:,2,:) = CONJG(fzxyTemp(:,:,1,:))
+               pot%vacxy(:,:,2,:) = CONJG(pot%vacxy(:,:,1,:))
             ELSE
-               fzxyTemp(:,:,2,:) = fzxyTemp(:,:,1,:)
+               pot%vacxy(:,:,2,:) = pot%vacxy(:,:,1,:)
             END IF
          END IF
          CALL writePotentialHDF(input, fileID, archiveName, potentialType,&
                                 currentStarsIndex, currentLatharmsIndex, currentStructureIndex,&
-                                currentStepfunctionIndex,iter,fr,fpw,fzTemp,fzxyTemp)
+                                currentStepfunctionIndex,iter,pot,fpw)
 
          IF(l_storeIndices) THEN
             CALL writePOTHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,&
@@ -258,7 +253,7 @@ MODULE m_pot_io
          iUnit = 11
          OPEN (iUnit,file=TRIM(ADJUSTL(filename)),form='unformatted',status='unknown')
          CALL wrtdop(stars,vacuum,atoms,sphhar,input,sym,&
-                     iUnit,iter,fr,fpw,fz,fzxy)
+                     iUnit,iter,pot%mt,fpw,pot%vacz(:,:,:input%jspins),pot%vacxy(:,:,:,:input%jspins))
          CLOSE(iUnit)
       END IF
 

io/writeBasis.F90

@@ -38,9 +38,9 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
       TYPE(t_atoms),INTENT(INOUT)   :: atoms
       TYPE(t_sym),INTENT(IN)        :: sym
       TYPE(t_cell),INTENT(IN)       :: cell
-      TYPE(t_potden), INTENT(IN)    :: vTot
-      TYPE(t_potden), INTENT(IN)    :: vCoul
-      TYPE(t_potden), INTENT(IN)    :: vx
+      TYPE(t_potden), INTENT(INOUT) :: vTot
+      TYPE(t_potden), INTENT(INOUT) :: vCoul
+      TYPE(t_potden), INTENT(INOUT) :: vx
       TYPE(t_mpi), INTENT(IN)       :: mpi
       TYPE(t_results), INTENT(INOUT):: results
       INTEGER, INTENT(IN)           :: eig_id
@@ -631,9 +631,9 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
    END DO
    CALL h5fclose_f(fileID, hdfError)  
 !-------------------------write potential--------------------
-   CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_TOT_const,vTot%iter,vTot%mt,vTot%pw_w,vTot%vacz,vTot%vacxy)
-   CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_COUL_const,vCoul%iter,vCoul%mt,vCoul%pw_w,vCoul%vacz,vCoul%vacxy)
-   CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_X_const,vx%iter,vx%mt,vx%pw_w,vx%vacz,vx%vacxy)
+   CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_TOT_const,vTot%iter,vTot,vTot%pw_w)
+   CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_COUL_const,vCoul%iter,vCoul,vCoul%pw_w)
+   CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_X_const,vx%iter,vx,vx%pw_w)
 
    END IF
    

juDFT/string.f90

@@ -44,4 +44,18 @@ contains
       write (ret_str,*) num
       ret_str = strip(ret_str)
    end function int2str
+   
+   function float2str(num) result(ret_str)
+      implicit none
+      real, intent(in)               :: num
+      character(len=:), allocatable  :: ret_str
+
+      allocate(character(100) :: ret_str)
+      if(num >= 1e-1 .and. num <= 1e4) then
+         write (ret_str,"(F10.5)") num
+      else
+         write (ret_str,"(ES10.4)") num
+      endif
+      ret_str = strip(ret_str)
+   end function float2str
 end module m_juDFT_string

juDFT/time.F90

@@ -263,6 +263,71 @@ CONTAINS
    END SUBROUTINE priv_writetimes
 
    !<-- S:writetimes()
+   
+   RECURSIVE SUBROUTINE priv_genjson(timer, level, outstr, opt_idstr)
+      use m_judft_string
+      IMPLICIT NONE
+      TYPE(t_timer), INTENT(IN)                    :: timer
+      INTEGER, INTENT(IN)                          :: level
+      CHARACTER(len=:), allocatable, INTENT(INOUT) :: outstr
+      CHARACTER(len=:), allocatable, optional      :: opt_idstr
+
+      CHARACTER(len=1), PARAMETER   :: nl=NEW_LINE("A")
+      INTEGER, PARAMETER            :: indent_spaces=3
+
+      INTEGER          :: n
+      REAL             :: time
+      CHARACTER(LEN=30):: timername 
+      CHARACTER(LEN=:), allocatable :: idstr
+   
+      if(present(opt_idstr)) then
+         idstr = opt_idstr
+      else
+         idstr = ""
+      endif
+     
+      IF (timer%starttime > 0) THEN
+         time = timer%time + cputime() - timer%starttime
+         timername = timer%name//" not term."
+      ELSE
+         time = timer%time
+         timername = timer%name
+      ENDIF
+      
+      IF (time >= min_time*globaltimer%time) THEN
+         if(level > 1 ) outstr = outstr // nl 
+         outstr = outstr // idstr // "{"
+         idstr = idstr // repeat(" ", indent_spaces)
+
+         outstr = outstr // nl // idstr // '"timername" : "' // trim(timername)         // '",'
+         outstr = outstr // nl // idstr // '"totaltime" : '  // float2str(time)      
+         if(level > 1) then
+            outstr = outstr // ","
+            outstr = outstr // nl // idstr // '"mintime"   : '  // float2str(timer%mintime)// ','
+            outstr = outstr // nl // idstr // '"maxtime"   : '  // float2str(timer%maxtime)// ','
+            outstr = outstr // nl // idstr // '"ncalls"    : '  // int2str(timer%no_calls) 
+         endif
+
+         time = 0
+         DO n = 1, timer%n_subtimers
+            time = time + timer%subtimer(n)%p%time
+         ENDDO
+         if(timer%n_subtimers > 0) then
+            !add comma behind ncalls
+            outstr = outstr // "," 
+            outstr = outstr // nl // idstr // '"subtimers": '  // "[" 
+            idstr = idstr // repeat(" ", indent_spaces)
+            DO n = 1, timer%n_subtimers
+               CALL priv_genjson(timer%subtimer(n)%p, level + 1, outstr, idstr)
+               if(n /= timer%n_subtimers) outstr = outstr // ","
+            ENDDO
+            idstr  = idstr(:len(idstr)-indent_spaces) 
+            outstr = outstr // nl // idstr // ']' 
+         endif
+      ENDIF
+      idstr  = idstr(:len(idstr)-indent_spaces) 
+      outstr = outstr // nl // idstr // "}"
+   END SUBROUTINE priv_genjson
 
    RECURSIVE SUBROUTINE writelocation(location)
       !writes the stack of current timers to std-out
@@ -285,6 +350,7 @@ CONTAINS
       LOGICAL, INTENT(IN), OPTIONAL::stdout
       INTEGER :: fn, irank = 0
       LOGICAL :: l_out
+      CHARACTER(len=:), allocatable :: json_str
 #ifdef CPP_MPI
       INCLUDE "mpif.h"
       INTEGER::err, isize
@@ -314,7 +380,6 @@ CONTAINS
       WRITE (fn, *) "Program used ", isize, " PE"
 #endif
       CALL priv_writetimes(globaltimer, 1, fn)
-
       WRITE (fn, *)
       WRITE (fn, *) "-------------------------------------------------"
       WRITE (fn, *)
@@ -324,6 +389,11 @@ CONTAINS
       FLUSH(fn)
       IF (.NOT. l_out) CLOSE (2)
 
+      json_str = ""
+      call priv_genjson(globaltimer, 1, json_str)
+      open(32, file="juDFT_times.json")
+      write (32,"(A)") json_str
+      close(32)
    END SUBROUTINE writetimes
 
    ! writes all times to out.xml file

main/fleur.F90

@@ -245,7 +245,7 @@ CONTAINS
        CALL forcetheo%start(vtot,mpi%irank==0)
        forcetheoloop:DO WHILE(forcetheo%next_job(iter==input%itmax,noco))
 
-          CALL timestart("generation of hamiltonian and diagonalization (total)")
+          CALL timestart("gen. of hamil. and diag. (total)")
           CALL timestart("eigen")
           vTemp = vTot
           CALL timestart("Updating energy parameters")
@@ -278,7 +278,7 @@ CONTAINS
           IF (noco%l_soc.AND..NOT.noco%l_noco) &
              CALL eigenso(eig_id,mpi,DIMENSION,stars,vacuum,atoms,sphhar,&
                           obsolete,sym,cell,noco,input,kpts, oneD,vTot,enpara,results)
-          CALL timestop("generation of hamiltonian and diagonalization (total)")
+          CALL timestop("gen. of hamil. and diag. (total)")
 
 #ifdef CPP_MPI
           CALL MPI_BARRIER(mpi%mpi_comm,ierr)

mix/kerker.F90

@@ -17,7 +17,9 @@ CONTAINS
     USE m_types
     USE m_types_mixvector
     USE m_constants
+#ifdef CPP_MPI    
     USE m_mpi_bc_potden
+#endif    
     IMPLICIT NONE
     TYPE(t_oneD),      INTENT(in)    :: oneD
     TYPE(t_input),     INTENT(in)    :: input

mpi/CMakeLists.txt

 set(fleur_F90 ${fleur_F90}
    mpi/mpi_bc_xcpot.F90
+   mpi/mpi_bc_tool.F90  
    mpi/setupMPI.F90)
 
 if (${FLEUR_USE_MPI})
@@ -14,6 +15,5 @@ if (${FLEUR_USE_MPI})
    mpi/mpi_reduce_potden.F90
    mpi/mpi_make_groups.F90
    mpi/mpi_dist_forcetheorem.F90
-   mpi/mpi_bc_tool.F90  
 )
 endif()

mpi/mpi_bc_tool.F90

@@ -8,7 +8,9 @@ MODULE m_mpi_bc_tool
   USE m_judft
   IMPLICIT NONE
   PRIVATE
+#ifdef CPP_MPI  
   INCLUDE 'mpif.h'
+#endif
   !This interface is used to broadcast data. On the recieving PE the data-array is first allocated to
   !have the same shape as the one on irank
   INTERFACE mpi_bc
@@ -16,7 +18,6 @@ MODULE m_mpi_bc_tool
      MODULE PROCEDURE  mpi_bc_real,mpi_bc_real1,mpi_bc_real2,mpi_bc_real3,mpi_bc_real4,mpi_bc_real5
      MODULE PROCEDURE  mpi_bc_complex,mpi_bc_complex1,mpi_bc_complex2,mpi_bc_complex3,mpi_bc_complex4,mpi_bc_complex5
   END INTERFACE mpi_bc
-
   PUBLIC :: mpi_bc
 CONTAINS
   SUBROUTINE mpi_bc_int(i,irank,mpi_comm)
@@ -26,8 +27,9 @@ CONTAINS
 
     INTEGER:: ierr
 
+#ifdef CPP_MPI  
     CALL MPI_BCAST(i,1,MPI_INTEGER,irank,mpi_comm,ierr)
-
+#endif
     IF (ierr.NE.0) CALL judft_error("MPI_BCAST failed")
   END SUBROUTINE mpi_bc_int
 
@@ -35,9 +37,10 @@ CONTAINS
     IMPLICIT NONE
     INTEGER,ALLOCATABLE,INTENT(INOUT) :: i(:)
     INTEGER,INTENT(IN)                :: irank,mpi_comm
-    
+
     INTEGER:: ierr,ilow(1),iup(1),myrank
 
+#ifdef CPP_MPI  
 
     CALL MPI_COMM_RANK(mpi_comm,myrank,ierr)
     IF (myrank==irank) THEN
@@ -54,15 +57,17 @@ CONTAINS
     CALL MPI_BCAST(i,SIZE(i),MPI_INTEGER,irank,mpi_comm,ierr)
 
     IF (ierr.NE.0) CALL judft_error("MPI_BCAST failed")
+#endif
   END SUBROUTINE mpi_bc_int1
 
-    SUBROUTINE mpi_bc_int2(i,irank,mpi_comm)
+  SUBROUTINE mpi_bc_int2(i,irank,mpi_comm)
     IMPLICIT NONE
     INTEGER,ALLOCATABLE,INTENT(INOUT) :: i(:,:)
     INTEGER,INTENT(IN)                :: irank,mpi_comm
-    
+
     INTEGER:: ierr,ilow(2),iup(2),myrank
 
+#ifdef CPP_MPI