Added benchmarks

CMakeLists.txt

@@ -204,6 +204,14 @@ if(PROGRESS_EXAMPLES)
   add_subdirectory(examples)
 endif()
 
+set(PROGRESS_BENCHMARKS FALSE
+  CACHE BOOL "Whether to build example programs.")
+
+if(PROGRESS_BENCHMARKS)
+  message(STATUS "Setting up to build example programs")
+  add_subdirectory(benchmarks)
+endif()
+
 if(OPENMP_FOUND)
   message(STATUS "Additional Fortran compiler link flags: '${OpenMP_Fortran_FLAGS}'")
 endif()

benchmarks/CMakeLists.txt

@@ -0,0 +1,30 @@
+include_directories(${PROJECT_SOURCE_DIR}/src)
+include_directories(${CMAKE_BINARY_DIR}/src)
+include_directories(${PROJECT_SOURCE_DIR}/tests/src)
+include_directories(${BML_INCLUDEDIR})
+
+function(progress_benchmark mybenchmark path_to_benchmark)
+  add_executable(${mybenchmark} ${path_to_benchmark})
+  target_link_libraries(${mybenchmark} PUBLIC
+    progress
+    ${LINK_LIBRARIES})
+  set_target_properties(${mybenchmark}
+    PROPERTIES
+    LINK_FLAGS "--coverage")
+  if(OPENMP_FOUND)
+    set_target_properties(${mybenchmark}
+      PROPERTIES
+      COMPILE_FLAGS ${OpenMP_Fortran_FLAGS}
+      LINK_FLAGS ${OpenMP_Fortran_FLAGS})
+  endif()
+  if(MPI_Fortran_FOUND AND MPI_Fortran_COMPILE_FLAGS)
+    set_target_properties(${mybenchmark}
+      PROPERTIES
+      COMPILE_FLAGS ${MPI_Fortran_COMPILE_FLAGS}
+      LINK_FLAGS ${MPI_Fortran_LINK_FLAGS})
+  endif()
+endfunction(progress_benchmark)
+
+progress_benchmark(dmconstruction dmconstruction/dmconstruction.F90)
+
+SET(EXECUTABLE_OUTPUT_PATH ${PROJECT_BINARY_DIR})

benchmarks/dmconstruction/dmconstruction.F90

@@ -0,0 +1,98 @@
+!> High-level program to construct a model Hamiltonian
+!!
+program hmodel
+
+  !BML lib.
+  use bml
+
+  !PROGRESS lib modes
+  use prg_modelham_mod
+  use prg_system_mod
+  use prg_densitymatrix_mod
+  use prg_dos_mod
+  use prg_sp2_mod
+  use prg_timer_mod
+  use prg_extras_mod
+
+  implicit none
+  integer, parameter ::  dp = kind(1.0d0)
+  integer ::  norbs,seed
+  integer ::  verbose
+  character(20) :: filename
+  type(bml_matrix_t) ::  ham_bml,rho_bml,rhos_bml,evects_bml,aux_bml
+  type(mham_type) ::  mham
+  type(system_type) ::  sys
+  real(dp) ::  threshold, bndfil
+  real(dp), allocatable :: trace(:)
+  real(dp), allocatable :: eigenvalues(:)
+  real(dp) :: ef,sparsity,dec,mlsi
+
+  !Parsing input file.
+  call getarg(1,filename)
+  call prg_parse_mham(mham,trim(adjustl(filename))) !Reads the input for modelham
+
+  !Number of orbitals/matrix size
+  norbs=mham%norbs
+
+  !Allocating bml matrices
+  call bml_zero_matrix(mham%bml_type,bml_element_real,dp,norbs,norbs,ham_bml)
+  call bml_zero_matrix(mham%bml_type,bml_element_real,dp,norbs,norbs,rho_bml)
+  call bml_zero_matrix(mham%bml_type,bml_element_real,dp,norbs,norbs,evects_bml)
+  call bml_zero_matrix(mham%bml_type,bml_element_real,dp,norbs,norbs,rhos_bml)
+  call bml_zero_matrix(mham%bml_type,bml_element_real,dp,norbs,norbs,aux_bml)
+
+  seed = 1000 !Seed to reproduce the Hamiltonian build
+  verbose = 1 !Verbosity level
+  threshold = 1.0d-5 !Threshold value for the matrices through the whole code
+  bndfil = 0.5d0 !Fraction of orbitals that will be filled
+
+  allocate(eigenvalues(norbs))
+
+  !Constructing the Hamiltonian
+  call prg_twolevel_model(mham%ea, mham%eb, mham%dab, mham%daiaj, mham%dbibj, &
+       &mham%dec, mham%rcoeff, mham%reshuffle, mham%seed, ham_bml, verbose)
+  call bml_threshold(ham_bml, threshold)
+  call bml_print_matrix("ham_bml",ham_bml,0,10,0,10)
+
+  sparsity = bml_get_sparsity(ham_bml, 1.0D-5)
+  write(*,*)"Sparsity Ham=",sparsity
+
+  !Computing the density matrix with diagonalization
+  mlsi = mls()
+  call prg_build_density_T0(ham_bml, rho_bml, threshold, bndfil, eigenvalues)
+  write(*,*)"Time_for_prg_build_density_T0",mls()-mlsi
+
+  sparsity = bml_get_sparsity(rho_bml, 1.0D-5)
+  write(*,*)"Sparsity Rho=",sparsity
+
+  !Getting the fermi level
+  ef = (eigenvalues(int(norbs/2)+1) + eigenvalues(int(norbs/2)))/2
+  eigenvalues = eigenvalues - ef
+
+  !Writting the total DOS
+  call prg_write_tdos(eigenvalues, 0.05d0, 10000, -20.0d0, 20.0d0, "tdos.dat")
+
+  !Solving for Rho using SP2
+  mlsi = mls()
+  call prg_sp2_alg1(ham_bml,rhos_bml,threshold,bndfil,15,100 &
+       ,"Rel",1.0D-10,20)
+  write(*,*)"Time_for_prg_sp2_alg1",mls()-mlsi
+  call bml_print_matrix("rho_bml",rho_bml,0,10,0,10)
+  call bml_print_matrix("rhos_bml",rhos_bml,0,10,0,10)
+
+  call bml_copy(rhos_bml,aux_bml)
+  call bml_add(aux_bml,rho_bml,1.0d0,-1.0d0,threshold)
+  write(*,*)"|DM_sp2-DM_diag|",bml_fnorm(aux_bml)
+
+  call bml_multiply(rhos_bml, rhos_bml, aux_bml, 0.5_dp, 0.0_dp, threshold)
+  call bml_print_matrix("rhos_bml^2",aux_bml,0,10,0,10)
+  call bml_add(aux_bml,rhos_bml,1.0d0,-1.0d0,threshold)
+  write(*,*)"|DM_sp2-DM_sp2^2|",bml_fnorm(aux_bml)
+
+  call bml_multiply(ham_bml,rhos_bml,aux_bml,1.0_dp,0.0_dp,threshold)
+  call bml_multiply(rhos_bml,ham_bml,aux_bml,1.0_dp,-1.0_dp,threshold)
+  write(*,*)"|DM_sp2*H-H*DM_sp2|",bml_fnorm(aux_bml)
+
+  call bml_write_matrix(ham_bml, "hamiltonian.mtx")
+
+end program hmodel

benchmarks/dmconstruction/input.in.metal

@@ -0,0 +1,12 @@
+MHAM{
+  NOrbs= size
+  BMLType= format
+  EpsilonA= -0.0
+  EpsilonB= -0.0
+  DeltaAB= -0.0
+  DeltaAiAj= -1.0
+  DeltaBiBj= -1.0
+  Decay= -0.01
+  Seed= 100
+  Reshuffle= F
+}

benchmarks/dmconstruction/input.in.semicond

@@ -0,0 +1,15 @@
+MHAM{
+  NOrbs= size
+  BMLType= format
+  EpsilonA= -0.0
+  EpsilonB= -0.0
+  DeltaAB= -2.0
+  DeltaAiAj= -0.0
+  DeltaBiBj= -1.0
+  Decay= -1000.0
+  RCoeff= 0.0
+  Seed= 100
+  Reshuffle= F
+}
+
+

benchmarks/dmconstruction/input.in.softmatt

@@ -0,0 +1,15 @@
+MHAM{
+  NOrbs= 1000
+  BMLType= Ellpack
+  EpsilonA= -10.0
+  EpsilonB= -0.0
+  DeltaAB= -1.0
+  DeltaAiAj= -0.0
+  DeltaBiBj= -1.0
+  Decay= -1.0
+  RCoeff= 1.0
+  Seed= 100
+  Reshuffle= F
+}
+
+

benchmarks/dmconstruction/run.sh

@@ -0,0 +1,31 @@
+#!/bin/bash
+
+#source vars !Sourcing environmental variables
+
+export OMP_NUM_THREADS=12
+run=../../build/dmconstruction
+
+device="myCPU" #Architecture name
+alg="sp2_alg1" #Name of the algorithm 
+tag="prg_sp2_alg1" #Tag for naming output files
+
+for format in Ellpack CSR Ellblock Dense
+do
+  for system in softmatt semicond metal
+  do
+    fileout="times_${system}_${alg}_${device}_${format}.dat"
+    rm $fileout
+    #for i in 1000 2000 4000 6000 8000 10000 12000 14000 16000 18000 20000
+    for i in 100 200 400 
+    do
+      echo "Format, System, Size:" $format"," $system"," $i
+      sed 's/NOrbs=.*/NOrbs= '$i'/g' input.in.$system > tmp
+      sed 's/BMLType=.*/BMLType= '$format'/g' tmp > input.in
+      #jsrun -n1 -a1 -g1 -c21 -bpacked:21 ./main input.in > out$i$device$alg$format$system
+      $run  input.in > out$i$device$alg$format$system
+      time=`grep $tag out$i$device$alg$format$system | awk 'NF>1{print $NF}'`
+      echo $i $time  >> $fileout
+    done
+  done
+done
+