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96 lines
3.1 KiB
96 lines
3.1 KiB
module mode_calc
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!This mode is used to calculate various quantities based on input information
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use parameters
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use io
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use subroutines
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use elements
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use box
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character(len=100) :: calc_opt
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real(kind=dp), allocatable :: calculated(:)
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public
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contains
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subroutine calc(arg_pos)
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!Main calling subroutine for mode_create
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integer, intent(out) :: arg_pos
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print *, '------------------------Mode Calc----------------------------'
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!First parse command
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call parse(arg_pos)
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print *, "Calculating ", trim(adjustl(calc_opt)), " for ", ele_num, " elements and ", atom_num, " atoms."
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!Now call the correct calc function based on calc_opt
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select case(trim(adjustl(calc_opt)))
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case('tot_virial')
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allocate(calculated(6))
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call calc_tot_virial
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case default
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print *, trim(adjustl(calc_opt)), " is not accepted as a calc option in mode_calc"
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stop 3
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end select
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end subroutine calc
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subroutine parse(arg_pos)
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!This parses the mode calc options
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integer, intent(out) :: arg_pos
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character(len = 100) :: infile
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integer:: arglen
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real(kind=dp) :: temp_box_bd(6)
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call get_command_argument(2, infile, arglen)
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if (arglen == 0 ) stop "Missing calc option in mode calc"
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call get_in_file(infile)
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call read_in(1, (/0.0_dp, 0.0_dp, 0.0_dp /), temp_box_bd)
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call grow_box(temp_box_bd)
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call get_command_argument(3, calc_opt, arglen)
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if (arglen == 0 ) stop "Missing calc option in mode calc"
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arg_pos = 4
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end subroutine parse
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subroutine calc_tot_virial
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!Calculate the the total box pressure in GPa
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integer :: i, j, ibasis, inod
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real(kind=dp) :: avg_virial(6)
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!First check to make sure that the virial was set for the atoms/elements
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if(.not.vflag) then
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print *, "Virial data has not been sent/may not be available with your current input file "
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stop 3
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end if
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!Sum the atom virials
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calculated = 0
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do i = 1, atom_num
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do j = 1, 6
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calculated(j) = calculated(j) + virial_atom(j, i)
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end do
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end do
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!Sum the nodal virials
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do i = 1, ele_num
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avg_virial(:) = 0
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do inod = 1, ng_node(lat_ele(i))
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do ibasis = 1, basisnum(lat_ele(i))
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do j = 1,6
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avg_virial(j) = avg_virial(j) + virial_node(j,ibasis,inod,i)/(basisnum(lat_ele(i))*ng_node(lat_ele(i)))
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end do
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end do
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end do
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!Now add the total virial from the element
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calculated = calculated + avg_virial*(esize**3.0_dp)
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end do
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!Now calculate the total box virial and convert to GPa
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calculated = evtogp(calculated)/box_volume()
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print *, "Total virial is calculated as : (v11, v22, v33, v32, v31, v21)"
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print *, calculated
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end subroutine
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end module mode_calc
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