Added code for mini-app, made depencencies more explicit in many places..

cmake/Files_and_Targets.txt

@@ -55,14 +55,13 @@ 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 global/differ.f math/inwint.f
- math/outint.f math/grule.f
- )
+math/outint.f math/grule.f )
 
 set(inpgen_F90  ${inpgen_F90} global/constants.f90 io/xsf_io.f90
-eigen/orthoglo.F90 juDFT/usage_data.F90 math/ylm4.F90 mpi/mpi_bc_tool.F90
-global/sort.f90 global/chkmt.f90 inpgen/inpgen.f90 inpgen/set_inp.f90 inpgen/inpgen_help.f90 io/rw_inp.f90 juDFT/juDFT.F90 global/find_enpara.f90
+eigen/orthoglo.F90  math/ylm4.F90 mpi/mpi_bc_tool.F90
+global/sort.f90 global/chkmt.f90 inpgen/inpgen.f90 inpgen/set_inp.f90 inpgen/inpgen_help.f90 io/rw_inp.f90  global/find_enpara.f90
 inpgen/closure.f90 inpgen/inpgen_arguments.F90  math/intgr.F90
-juDFT/info.F90 juDFT/stop.F90 juDFT/args.F90 juDFT/time.F90 juDFT/init.F90 juDFT/sysinfo.F90 juDFT/string.f90 io/w_inpXML.f90 kpoints/julia.f90 global/utility.F90 
+io/w_inpXML.f90 kpoints/julia.f90 global/utility.F90 
 init/compile_descr.F90 kpoints/kpoints.f90 io/xmlOutput.F90 kpoints/brzone2.f90 cdn/slab_dim.f90 cdn/slabgeom.f90 dos/nstm3.f90 cdn/int_21.f90
 cdn/int_21lo.f90 cdn_mt/rhomt21.f90 cdn_mt/rhonmt21.f90 force/force_a21.F90 force/force_a21_lo.f90 force/force_a21_U.f90 force/force_a12.f90
 eigen/tlmplm_store.F90 xc-pot/gaunt.f90 kpoints/unfoldBandKPTS.f90)
@@ -85,7 +84,8 @@ if (${FLEUR_USE_SERIAL})
    add_executable(inpgen ${inpgen_F77} ${inpgen_F90} ${juDFT_SRC_F90} ${c_filesInpgen})
    target_compile_definitions(inpgen PUBLIC ${FLEUR_DEFINITIONS})
    target_link_libraries(inpgen ${FLEUR_LIBRARIES})
-   set_target_properties(inpgen PROPERTIES Fortran_MODULE_DIRECTORY inpgen_modules COMPILE_OPTIONS -Iinpgen_modules)
+   target_link_libraries(inpgen juDFT)
+   set_target_properties(inpgen PROPERTIES Fortran_MODULE_DIRECTORY inpgen_modules COMPILE_OPTIONS "-IjuDFT_modules -Iinpgen_modules")
 endif()
 #parallel executables
 if(${FLEUR_USE_MPI})

diagonalization/CMakeLists.txt

@@ -13,31 +13,37 @@ diagonalization/available_solvers.F90
 diagonalization/writeout.F90
 diagonalization/elpa_20180525_onenode.F90)
 if (FLEUR_USE_ELPA_20180525)
- set(fleur_F90 ${fleur_F90}
-  diagonalization/elpa_20180525.F90
-)
+ set(fleur_F90 ${fleur_F90} diagonalization/elpa_20180525.F90)
+ set(diag_test_files diagonalization/elpa_20180525.F90)
 else()
- set(fleur_F90 ${fleur_F90}
-  diagonalization/elpa.F90
-)
+ set(fleur_F90 ${fleur_F90} diagonalization/elpa.F90)
+ set(diag_test_files diagonalization/elpa.F90)
 endif()
 
 set(diag_test_files ${diag_test_files}
+diagonalization/diag_test.F90
 diagonalization/eigen_diag.F90
 diagonalization/lapack_diag.F90
 diagonalization/magma.F90
 diagonalization/scalapack.F90
-diagonalization/chase_diag.F90
-diagonalization/symmetrize_matrix.f90
+#diagonalization/chase_diag.F90
+#diagonalization/symmetrize_matrix.f90
 diagonalization/cusolver_diag.F90
 diagonalization/elemental.F90
 diagonalization/available_solvers.F90
 diagonalization/writeout.F90
-diagonalization/elpa_20180525_onenode.F90)
-
+diagonalization/elpa_20180525_onenode.F90
+types/types_mat.F90
+types/types_mpimat.F90
+types/types_gpumat.F90
+types/types_setup.F90
+io/io_matrix.F90
+io/iomatrix_hdf.F90
+)
 
 add_executable(diag_test ${diag_test_files})
 target_compile_definitions(diag_test PUBLIC ${FLEUR_DEFINITIONS})
 target_link_libraries(diag_test ${FLEUR_LIBRARIES})
-set_target_properties(diag_test PROPERTIES Fortran_MODULE_DIRECTORY diag_test_modules COMPILE_OPTIONS -Idiag_test_modules)
+target_link_libraries(diag_test juDFT)
+set_target_properties(diag_test PROPERTIES Fortran_MODULE_DIRECTORY diag_test_modules COMPILE_OPTIONS "-IjuDFT_modules -Idiag_test_modules")
 

diagonalization/chase_diag.F90

@@ -90,7 +90,7 @@ CONTAINS
 #ifdef CPP_CHASE
     SUBROUTINE init_chase(mpi,DIMENSION,input,atoms,kpts,noco,l_real)
     USE m_types_mpimat
-    USE m_types
+    USE m_types_setup
     USE m_types_mpi
     USE m_judft
     USE m_eig66_io
@@ -125,8 +125,8 @@ CONTAINS
 #endif
   
    SUBROUTINE chase_diag(hmat,smat,ikpt,jsp,iter,ne,eig,zmat)
-     USE m_types_mpimat
-    USE m_types
+    USE m_types_mpimat
+    USE m_types_mat
     USE m_judft
     USE iso_c_binding
     USE m_eig66_io
@@ -164,7 +164,7 @@ CONTAINS
 #ifdef CPP_CHASE  
   SUBROUTINE chase_diag_noMPI(hmat,smat,ikpt,jsp,iter,ne,eig,zmat)
 
-    USE m_types
+    USE m_types_mat
     USE m_judft
     USE iso_c_binding
     USE m_eig66_io
@@ -312,7 +312,7 @@ CONTAINS
 
   SUBROUTINE chase_diag_MPI(hmat,smat,ikpt,jsp,iter,ne,eig,zmat)
     use m_types_mpimat
-    USE m_types
+    USE m_types_mat
     USE m_judft
     USE iso_c_binding
     USE m_eig66_io
@@ -455,6 +455,7 @@ CONTAINS
 
   SUBROUTINE priv_init_chasempimat(hmat,mat,nev,nex)
     USE m_types_mpimat
+    USE m_types_mat
     IMPLICIT NONE
     TYPE(t_mpimat),INTENT(INOUT)::hmat,mat
     INTEGER,INTENT(IN)          :: nev,nex

diagonalization/cusolver_diag.F90

@@ -4,7 +4,8 @@
 ! of the MIT license as expressed in the LICENSE file in more detail.
 !--------------------------------------------------------------------------------
 MODULE m_cusolver_diag
-  USE m_types
+  USE m_types_mat
+  USE m_types_mpimat
   USE m_judft
 #ifdef CPP_GPU  
   USE m_types_gpumat
@@ -39,7 +40,6 @@ MODULE m_cusolver_diag
 CONTAINS
   SUBROUTINE cusolver_diag(hmat,smat,ne,eig,zmat)
     !Simple driver to solve Generalized Eigenvalue Problem using CuSolverDN
-    USE m_types
     IMPLICIT NONE
     CLASS(t_mat),INTENT(INOUT) :: hmat,smat
     INTEGER,INTENT(INOUT)      :: ne

diagonalization/diag_test.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2019 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+PROGRAM diag_test
+  USE m_judft
+  USE m_types_mat
+  USE m_types_mpimat
+  USE m_eigen_diag
+  USE m_io_matrix
+  IMPLICIT NONE
+
+  INTEGER            :: matsize,ne,mode,fid
+  INTEGER            :: err,isize
+  CHARACTER(len=50)  :: filename
+  CLASS(t_mat),ALLOCATABLE :: hmat,smat,ev
+  REAL,ALLOCATABLE   :: eig(:)
+  LOGICAL            :: l_exist,l_real
+  REAL               :: t1,t2
+#ifdef CPP_MPI
+  Include 'mpif.h'
+  CALL MPI_COMM_SIZE(MPI_COMM_WORLD,isize,err)
+  IF (isize>1) THEN
+     ALLOCATE(t_mpimat::hmat)
+     ALLOCATE(t_mpimat::smat)
+     hmat%blacsdata%mpi_comm=MPI_COMM_WORLD
+     smat%blacsdata%mpi_comm=MPI_COMM_WORLD
+  END IF
+#endif
+  IF (.NOT.ALLOCATED(hmat)) THEN
+     ALLOCATE(t_mat::hmat)
+     ALLOCATE(t_mat::smat)
+  ENDIF
+
+  ! get mode
+  filename=judft_string_for_argument("-mode")
+  READ(filename,*) mode
+
+  ! get filename
+  filename=judft_string_for_argument("-file")
+  INQUIRE(file=filename,exist=l_exist)
+  IF (.NOT.l_exist) CALL judft_error("File specified does not exist")
+  
+
+  !matsize is actually only needed if file is created
+  fid=open_matrix(l_real,matsize,2,2,filename)
+
+  CALL read_matrix(hmat,1,fid)
+  CALL read_matrix(smat,2,fid)
+  SELECT TYPE(hmat)
+  TYPE is (t_mpimat)
+     ne=0.15*hmat%global_size1
+     ALLOCATE(eig(hmat%global_size1))
+  CLASS default
+     ne=0.15*hmat%matsize1
+     ALLOCATE(eig(hmat%matsize1))
+  END SELECT
+  
+  CALL cpu_TIME(t1)
+  CALL eigen_diag(mode,hmat,smat,ne,eig,ev)
+  CALL cpu_TIME(t2)
+  PRINT *,"No of eigenvalues:",ne
+  PRINT *,eig(:ne)
+
+  PRINT *,"Time used:",t1-t2
+
+  CALL close_matrix(fid)
+
+END PROGRAM diag_test
+  
+  

diagonalization/eigen_diag.F90

@@ -20,10 +20,10 @@ CONTAINS
     USE m_elpa_onenode
     USE m_scalapack
     USE m_elemental
-    USE m_chase_diag
+!    USE m_chase_diag
     USE m_types_mpimat
     USE m_types_gpumat
-    USE m_matrix_copy
+!    USE m_matrix_copy
     USE m_cusolver_diag
     USE m_judft_usage
     USE m_writeout
@@ -71,7 +71,7 @@ CONTAINS
        CALL lapack_diag(hmat,smat,ne,eig,ev)
     CASE (diag_chase)
        IF (.NOT.(PRESENT(ikpt).AND.PRESENT(jsp).AND.PRESENT(iter))) CALL judft_error("Optional arguments must be present for chase in eigen_diag")
-       CALL chase_diag(hmat,smat,ikpt,jsp,iter,ne,eig,ev)
+!       CALL chase_diag(hmat,smat,ikpt,jsp,iter,ne,eig,ev)
     CASE (diag_debugout)
        CALL diag_writeout(smat,hmat)
     CASE default

diagonalization/elpa.F90

@@ -26,7 +26,7 @@ CONTAINS
 #include"cpp_double.h"
     USE m_juDFT
     USE m_types_mpimat
-    USE m_types
+    USE m_types_mat
 #ifdef CPP_ELPA  
     USE elpa1
 #ifdef CPP_ELPA2

diagonalization/elpa_20180525_onenode.F90

@@ -25,7 +25,6 @@ CONTAINS
     !----------------------------------------------------
     USE m_juDFT
     USE m_types_mat
-    USE m_types
 #ifdef CPP_ELPA_ONENODE
     USE elpa
 #endif

diagonalization/lapack_diag.F90

@@ -4,7 +4,7 @@
 ! of the MIT license as expressed in the LICENSE file in more detail.
 !--------------------------------------------------------------------------------
 MODULE m_lapack_diag
-  USE m_types
+  USE m_types_mat
   USE m_judft
 IMPLICIT NONE
   CONTAINS

diagonalization/magma.F90

@@ -16,7 +16,7 @@ CONTAINS
 #ifdef CPP_MAGMA
     use magma
 #endif    
-    use m_types
+    use m_types_mat
     IMPLICIT NONE
 
     ! ... Arguments ...

diagonalization/scalapack.F90

@@ -25,7 +25,7 @@ CONTAINS
 #include"cpp_double.h"
     USE m_juDFT
     USE m_types_mpimat
-    USE m_types
+    USE m_types_mat
     IMPLICIT NONE
     CLASS(t_mat),INTENT(INOUT)    :: hmat,smat
     CLASS(t_mat),ALLOCATABLE,INTENT(OUT)::ev

diagonalization/writeout.F90

@@ -2,7 +2,7 @@ MODULE m_writeout
 CONTAINS
 
   SUBROUTINE diag_writeout(smat,hmat)
-    USE m_types
+    USE m_types_mat
     USE m_judft
     USE m_io_matrix
     USE m_types_mpimat

io/io_matrix.F90

@@ -5,7 +5,8 @@
 !--------------------------------------------------------------------------------
 
 MODULE m_io_matrix
-  USE m_types
+  USE m_types_mat
+  USE m_types_mpimat
   USE m_judft
   USE m_iomatrix_hdf
 #ifdef CPP_HDF
@@ -46,7 +47,6 @@ CONTAINS
   END FUNCTION OPEN_MATRIX
 
   SUBROUTINE read_matrix(mat,rec,id)
-    USE m_types_mpimat
     CLASS(t_Mat),INTENT(INOUT)  :: mat
     INTEGER,INTENT(IN)          :: rec,id
 
@@ -67,7 +67,6 @@ CONTAINS
   END SUBROUTINE read_matrix
 
   SUBROUTINE write_matrix(mat,rec,id)
-    USE m_types_mpimat
     CLASS(t_Mat),INTENT(IN)  :: mat
     INTEGER,INTENT(IN)       :: rec,id
 

io/iomatrix_hdf.F90

@@ -2,14 +2,14 @@ MODULE m_iomatrix_hdf
   USE m_judft
   USE hdf5
   USE m_hdf_tools
+  USE m_types_mat
+  USE m_types_mpimat
   IMPLICIT NONE
   PRIVATE
   PUBLIC iomatrix_hdf_close,iomatrix_hdf_open,iomatrix_hdf_write,iomatrix_hdf_read
   
 CONTAINS
   SUBROUTINE  iomatrix_hdf_read(mat,nrec,did)
-    USE m_types
-    USE m_types_mpimat
     CLASS(t_Mat),INTENT(INOUT)  :: mat
     INTEGER,INTENT(IN)          :: nrec
     INTEGER(HID_t),INTENT(in)   :: did
@@ -58,8 +58,6 @@ CONTAINS
   END SUBROUTINE iomatrix_hdf_read
 
   SUBROUTINE  iomatrix_hdf_write(mat,rec,did)
-    USE m_types
-    USE m_types_mpimat
     CLASS(t_Mat),INTENT(IN)  :: mat
     INTEGER,INTENT(IN)       :: rec
     INTEGER(HID_t),INTENT(in)::did

juDFT/CMakeLists.txt

@@ -23,7 +23,7 @@ juDFT/string.f90
 juDFT/time.F90
 juDFT/args.F90
 juDFT/sysinfo.F90
-main/fleur_arguments.F90
+juDFT/fleur_arguments.F90
 juDFT/xmlOutput.F90
 )
 target_compile_definitions(juDFT PUBLIC ${FLEUR_DEFINITIONS})