88 lines
2.4 KiB
Fortran
88 lines
2.4 KiB
Fortran
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module atom_types
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!This module contains the atom type variables
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use parameters
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use logger
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use str
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implicit none
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!Max number of atom types allowed
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integer, parameter :: max_atom_types=10
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!number of different potential types, eam all count for the same
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integer, parameter :: max_pot_types=2
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!Atom type variables
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integer, save :: natom_types
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real(kind=wp), dimension(max_atom_types), save :: masses
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character(len=2), dimension(max_atom_types), save :: atom_names
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!Have to move some potential variables here
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integer, save, dimension(max_atom_types, max_atom_types) :: types_to_pot_type
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logical, dimension(max_pot_types) :: potential_types
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logical :: atom_types_set
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public
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contains
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subroutine init_atom_types
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!Initialization subroutine
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atom_types_set = .false.
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types_to_pot_type=0
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end subroutine init_atom_types
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subroutine set_atom_types(num,names)
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!This subroutine sets the atom types for use with the potential functions
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integer, intent(in) :: num
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character(len=2), dimension(:) :: names
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integer :: i
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natom_types = num
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do i = 1, natom_types
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atom_names(i) = names(i)
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end do
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atom_types_set = .true.
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return
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end subroutine set_atom_types
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subroutine parse_types(line)
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character(len=*), intent(in) :: line
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character(len=read_len) :: tmptxt
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integer :: i
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i = tok_count(line)
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natom_types = i-1
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read(line,*) tmptxt, (atom_names(i), i = 1, natom_types)
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atom_types_set = .true.
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return
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end subroutine parse_types
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subroutine parse_mass(line)
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character(len=*), intent(in) :: line
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character(len=read_len) :: tmptxt
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integer :: i
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real(kind=wp) :: m
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read(line,*) tmptxt, i, m
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masses(i) = m
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write(tmptxt, *) "Masses are now: ", masses(1:natom_types)
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call log_msg(tmptxt)
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return
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end subroutine parse_mass
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subroutine log_types
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!This command logs the atom_types to the log file
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integer :: i
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character(len = read_len) :: msg
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msg = ''
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do i = 1, natom_types
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write(msg, *) trim(adjustl(msg)), i, atom_names(i)
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end do
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call log_msg("Atom types are mapped as "//msg)
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end subroutine log_types
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end module atom_types
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