parameters.f90

module input_parameter
  implicit none
  integer, save :: Natom, Nbeads, TNstep, Nhist, Nfile, Nbond
  integer, save :: jobtype
  integer, save :: definition_dummy, atom_dummy(2)
  integer, save :: graph_step = 10
  integer, save :: Usave = 20, Uprint = 6  ! setting for output ! output = 0
  integer, save, allocatable :: Nstep(:), Nstart(:) !, atom1(:), atom2(:), atom3(:), atom4(:), atom5(:)
  integer, save, allocatable :: atom_num(:,:) ! atom_num(Number,Nfile)
  integer, save, allocatable :: atom_multi(:,:)
  real(8), save :: hist_min(2)=0.0d0, hist_max(2)=0.0d0, hist_margin !, hist_max
  character(len=128) :: out_hist = "0"
  character(len=2), save, allocatable :: atom(:) ! the element of atom
  character(len=128), save, allocatable :: FileName(:)
  character(len=128), save, allocatable :: DirResult(:)
  logical :: FIbinary
  logical :: Lfolding = .False.
  logical :: save_beads = .False.
  character(len=:), allocatable :: FNameBinary1, FNameBinary2
  character(:), allocatable :: input_file
  integer :: other_type
  character(:), allocatable :: other_path
  integer :: umbrella_type, umbrella_atom1, umbrella_atom2, umbrella_atom3
  real(8) :: umbrella_force, temperature, Lbox(3)
  integer :: Ielement1, Felement1, Ielement2, Felement2, Nunit, Nhyd, Ndiv = 30
  character(len=2), allocatable :: label(:)
  integer, allocatable :: hyd(:), label_oho(:,:)
  integer :: atom_density, Noho
  real(8), allocatable :: r_ref(:,:), weight(:)  ! r_ref(xyz,Natom), weight(Natom)
  real(8) :: lattice(3,3)
end module input_parameter

module calc_parameter
  real(8), save, allocatable :: r(:,:,:,:) ! r(xyz,i=atom,j=beads,k=step)
  real(8), save, allocatable :: data_step(:), data_beads(:,:) ! step(TNstep), beads(Nbeads,TNstep)

  real(8), parameter :: KtoAU     = 1.98624d-3/627.51d0  ! Boltzmann constant K to AU (kcal/K hartree/kcal)
  real(8), parameter :: AUtoK     = 627.51d0/1.98624d-3  ! Boltzmann constant K to AU
  real(8), parameter :: AngtoAU   = 1/0.529177249d0
  real(8), parameter :: AUtoAng   = 0.529177249d0
end module calc_parameter