example.f90

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program example
  
  use initialise
  use comms
  use shared_data
  use metropolis
  use nested_sampling
  use tmmc
  use wang_landau
  use io
  use kinds
  use c_functions
  use netcdf_io
  use write_xyz
  use metropolis_output
  use display
  use howto_examples
 
  implicit none
 
  ! Runtime parameters type
  type(run_params) :: setup
 
  ! Nested Sampling parameters type
  type(metropolis_params) :: metropolis
 
  ! Nested Sampling parameters type
  type(ns_params) :: ns_setup
 
  ! Tmmc parameters type
  type(tmmc_params) :: tmmc_setup
 
  ! Wang Landau parameters type
  type(wl_params) :: wl_setup
 
  ! Start MPI
  call comms_initialise()
 
  ! Print software info to the screen
  if(my_rank == 0) call write_info('s')
 
  ! Parse inputs
  call parse_inputs(setup, my_rank)
 
  ! Allocate space for atom-atom interaction parameters
  call initialise_interaction(setup)
 
  ! Read in atom-atom interaction
  call read_exchange(setup, my_rank)
 
  ! Read the Metropolis control file
  call parse_metropolis_inputs(metropolis, my_rank)
 
  ! Initialise PNRG
  ! static_seed is true if we would like to use a fixed seed and false
  ! otherwise
  call initialise_prng(setup%static_seed)
 
  ! Initialise some function pointers
  call initialise_function_pointers(setup)
 
  ! Make directories for data
  call make_data_directories(my_rank)
 
  ! Initialise some global arrays
  call initialise_global_metropolis_arrays(setup, metropolis)
 
  ! Initialise some local arrays
  call initialise_local_arrays(setup)
  call initialise_local_metropolis_arrays(setup, metropolis)
 
  !-----------------------------------------!
  ! Main examples routine in howto_examples !
  !-----------------------------------------!
  call examples(setup, metropolis, my_rank)
 
  ! Clean up
  call global_metropolis_clean_up()
 
  ! Clean up
  call clean_up_interaction()
 
  ! Clean up
  call local_clean_up(setup)
 
  ! Print software info to the screen
  if(my_rank == 0) call write_info('f')
 
  ! Finalise MPI
  call comms_finalise()
 
end program example