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99 lines
3.1 KiB
99 lines
3.1 KiB
4 years ago
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module opt_deform
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!This module constains the deform option which applies a uniaxial strain to the system
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use parameters
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use subroutines
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use elements
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use box
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implicit none
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real(kind=dp), save :: applied_strain
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integer, save :: sdim
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public
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contains
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subroutine deform(arg_pos)
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!This subroutine applies the simulation box deformation to the system
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integer, intent(inout) :: arg_pos
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character(len=1) :: dims(3)
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integer :: i, j, k
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real(kind=dp) :: frac_atom(atom_num), frac_node(max_basisnum, max_ng_node, ele_num)
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!initialize some variables
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dims(1) = 'x'
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dims(2) = 'y'
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dims(3) = 'z'
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!First parse the input command
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call parse_deform(arg_pos)
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print *, '-----------------------Option Deform------------------------'
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!Now convert all positions in the specified dimension to fractional coordinates
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do i = 1, atom_num
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frac_atom(i) = (r_atom(sdim, i) - box_bd(2*sdim-1))/(box_bd(2*sdim)-box_bd(2*sdim-1))
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end do
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do i = 1, ele_num
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do j = 1, ng_node(lat_ele(i))
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do k = 1, basisnum(lat_ele(i))
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frac_node(k,j,i) = (r_node(sdim,k,j,i) - box_bd(2*sdim-1))/(box_bd(2*sdim)-box_bd(2*sdim-1))
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end do
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end do
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end do
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print *, "Original box bounds in ", dims(sdim), " are ", box_bd(2*sdim-1:2*sdim)
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box_bd(2*sdim) = box_bd(2*sdim) + applied_strain
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print *, "New box bounds are ", box_bd(2*sdim-1:2*sdim)
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!Now reassign the positions
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do i = 1, atom_num
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r_atom(sdim,i) = frac_atom(i)*(box_bd(2*sdim)-box_bd(2*sdim-1)) + box_bd(2*sdim-1)
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end do
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do i = 1, ele_num
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do j = 1, ng_node(lat_ele(i))
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do k = 1, basisnum(lat_ele(i))
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r_node(sdim,k,j,i) = frac_node(k,j,i)*(box_bd(2*sdim)-box_bd(2*sdim-1)) + box_bd(2*sdim-1)
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end do
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end do
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end do
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end subroutine deform
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subroutine parse_deform(arg_pos)
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integer, intent(inout) :: arg_pos
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integer :: arg_len
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character(len=100) :: textholder
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!Pull out the dimension to be strained
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arg_pos=arg_pos+1
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call get_command_argument(arg_pos, textholder, arg_len)
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if (arg_len == 0) stop "Missing dim in deform command"
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select case(trim(adjustl(textholder)))
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case('x','X')
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sdim = 1
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case('y','Y')
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sdim = 2
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case('z','Z')
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sdim = 3
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case default
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print *, "Dimension ", trim(adjustl(textholder)), " is not accepted. Please select either x, y, or z"
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end select
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!Now pull out the strain vector, currently only accepts a real number by which to reduce the simulation cell size by in
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!that dimension
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arg_pos = arg_pos + 1
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call get_command_argument(arg_pos, textholder, arg_len)
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if (arg_len == 0) stop "Missing strain in deform command"
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read(textholder, *) applied_strain
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arg_pos = arg_pos + 1
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end subroutine parse_deform
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end module opt_deform
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