prg_graphsp2parser_mod.F90

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module prg_graphsp2parser_mod
 
  use prg_openfiles_mod
  use prg_kernelparser_mod
  use bml
 
  implicit none
 
  private
 
  integer, parameter :: dp = kind(1.0d0)
 
  type, public :: gsp2data_type
    character(20) :: jobname
    character(50) :: hamfile
    integer :: verbose
    integer :: minsp2iter
    integer :: maxsp2iter
    integer :: nodesperpart
    integer :: natoms
    integer :: partition_count
    real(dp) :: sp2tol
    real(dp) :: threshold
    real(dp) :: bndfil
    real(dp) :: gthreshold
    real(dp) :: errlimit
    integer :: mdim
    integer :: ndim
    character :: sdim(3)
    real(dp) :: pdim(3)
    character(20) :: bml_type
    character(10) :: sp2conv
    character(10) :: graph_element
    character(10) :: partition_type
    character(10) :: partition_refinement
    logical :: double_jump
    real(dp) :: covgfact !Factor for tuning the extension of the covalency
    real(dp) :: nlgcut   !Radius cutoff for the hmiltonian (distance) based graph
    integer :: parteach !Do the partition each PartEach mdsteps
  end type gsp2data_type
 
  public :: prg_parse_gsp2
 
contains
 
  subroutine prg_parse_gsp2(gsp2data,filename)
 
    implicit none
    type(gsp2data_type), intent(inout) :: gsp2data
    integer, parameter :: nkey_char = 7, nkey_int = 8, nkey_re = 7, nkey_log = 2
    character(len=*) :: filename
 
    !Library of keywords with the respective defaults.
    character(len=50), parameter :: keyvector_char(nkey_char) = [character(len=100) :: &
         'JobName=', 'BMLType=','SP2Conv=', 'HamFile=', 'GraphElement=', &
         'PartitionType=', 'PartitionRefinement=']
    character(len=100) :: valvector_char(nkey_char) = [character(len=100) :: &
         'MyJob', 'Dense','REL', 'text.mtx', 'Atom', 'Block', 'None']
 
    character(len=50), parameter :: keyvector_int(nkey_int) = [character(len=50) :: &
         'Mdim=', 'MinSP2Iter=', 'MaxSP2Iter=','Ndim=', 'NodesPerPart=', 'NAtoms=', &
         'PartitionCount=', 'PartEach=']
    integer :: valvector_int(nkey_int) = (/ &
         -1, 10, 100, 1, 16, 1, 1,1 /)
 
    character(len=50), parameter :: keyvector_re(nkey_re) = [character(len=50) :: &
         'MatrixThreshold=','SP2Tol=','BndFil=', 'GraphThreshold=', 'ErrLimit=', 'CovGraphFact=', 'NLGraphCut=' ]
    real(dp) :: valvector_re(nkey_re) = (/&
         0.00001,     0.00000001, 0.0,  0.00000000001,    0.0, 2.5, 2.5 /)
 
    character(len=50), parameter :: keyvector_log(nkey_log) = [character(len=100) :: &
         'DoubleJump=', 'Log2=']
    logical :: valvector_log(nkey_log) = (/&
         .true., .false./)
 
    !Start and stop characters
    character(len=50), parameter :: startstop(2) = [character(len=50) :: &
         'GSP2{', '}']
 
    call prg_parsing_kernel(keyvector_char,valvector_char&
         ,keyvector_int,valvector_int,keyvector_re,valvector_re,&
         keyvector_log,valvector_log,trim(filename),startstop)
 
    !Characters
    gsp2data%JobName = valvector_char(1)
 
    if(valvector_char(2) == "Dense")then
      gsp2data%bml_type = bml_matrix_dense
    elseif(valvector_char(2) == "Ellpack")then
      gsp2data%bml_type = bml_matrix_ellpack
    elseif(valvector_char(2) == "Ellblock")then
      gsp2data%bml_type = bml_matrix_ellblock
    endif
    gsp2data%sp2conv = valvector_char(3)
    gsp2data%hamfile = valvector_char(4)
    gsp2data%graph_element = valvector_char(5)
 
    gsp2data%partition_type = valvector_char(6)
    gsp2data%partition_refinement = valvector_char(7)
 
    !Reals
    gsp2data%threshold = valvector_re(1)
    gsp2data%sp2tol = valvector_re(2)
    gsp2data%bndFil = valvector_re(3)
    gsp2data%gthreshold = valvector_re(4)
    gsp2data%errlimit = valvector_re(5)
    gsp2data%covgfact = valvector_re(6)
    gsp2data%nlgcut = valvector_re(7)
 
    !Logicals
    gsp2data%double_jump = valvector_log(1)
 
    !Integers
    gsp2data%mdim = valvector_int(1)
    gsp2data%minsp2iter = valvector_int(2)
    gsp2data%maxsp2iter = valvector_int(3)
    gsp2data%ndim = valvector_int(4)
    gsp2data%nodesPerPart = valvector_int(5)
    gsp2data%natoms = valvector_int(6)
    gsp2data%partition_count= valvector_int(7)
    gsp2data%parteach= valvector_int(8)
 
  end subroutine prg_parse_gsp2
 
end module prg_graphsp2parser_mod