Add norefine option
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Alex Selimov
parent
db8428113d
commit
7a39612164
@ -58,6 +58,8 @@ module caller
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arg_pos = arg_pos + 1
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case('-wrap')
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arg_pos = arg_pos + 1
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case('-norefine')
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arg_pos = arg_pos + 1
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case('-orient')
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call orient_opt(arg_pos)
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case('-unorient')
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90
src/io.f90
90
src/io.f90
@ -10,7 +10,7 @@ module io
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integer :: outfilenum = 0, infilenum = 0
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character(len=100) :: outfiles(100), infiles(100), in_lattice_type=''
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logical :: force_overwrite
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logical :: force_overwrite, norefine
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real(kind=dp) :: in_lapa=0.0
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public
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contains
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@ -33,7 +33,7 @@ module io
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temp_outfile = filename
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end if
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!Infinite loop which only exists if user provides valid filetype
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!Infinite loop which only exits if user provides valid filetype
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overwrite = 'r'
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do while(.true.)
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@ -225,7 +225,7 @@ module io
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subroutine write_ldump(file)
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!This subroutine will only work if element data is defined
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character(len = *), intent(in) :: file
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integer :: write_num, i, iatom
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integer :: write_num, i, iatom, ibasis, inod
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logical :: write_dat
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integer :: type_interp(max_basisnum*max_esize**3), interp_num
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real(kind=dp) :: r_interp(3, max_basisnum*max_esize**3), data_interp(10, max_basisnum*max_esize**3)
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@ -246,10 +246,17 @@ module io
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!Calculate total atom number
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write_num = atom_num
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do i = 1,ele_num
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if(type_ele(i) == 'fcc') write_num = write_num + size_ele(i)**3
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if(type_ele(i) == 'bcc') write_num = write_num + size_ele(i)**3
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end do
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if(norefine)then
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do i =1, ele_num
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write_num = write_num + 8*basisnum(lat_ele(i))
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end do
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else
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do i = 1,ele_num
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if(type_ele(i) == 'fcc') write_num = write_num + size_ele(i)**3
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if(type_ele(i) == 'bcc') write_num = write_num + size_ele(i)**3
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end do
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end if
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!Write total number of atoms
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write(11,2) write_num
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!Write box information
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@ -274,33 +281,54 @@ module io
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end do
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end if
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!Write refined element atomic positions
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interp_num = 0
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do i = 1, ele_num
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if(write_dat) then
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call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp, &
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energy_node(:,:,i), force_node(:,:,:,i), virial_node(:,:,:,i), data_interp)
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else
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call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp)
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end if
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select case(trim(adjustl(type_ele(i))))
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case('fcc','bcc')
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!If we have the norefine flag then just write the nodal data points
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if(norefine) then
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interp_num = 0
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do i =1, ele_num
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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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if(write_dat) then
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write(11, '(2i16, 13f23.15)') atom_num+interp_num, basis_type(ibasis,lat_ele(i)), &
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r_node(:, ibasis, inod, i), energy_node(ibasis,inod,i), force_node(:, ibasis, inod, i), &
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virial_node(:, ibasis, inod, i)
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else
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write(11, '(2i16, 3f23.15)') atom_num+interp_num, basis_type(ibasis,lat_ele(i)), &
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r_node(:, ibasis, inod, i)
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end if
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interp_num = interp_num +1
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end do
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end do
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end do
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else
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interp_num = 0
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do i = 1, ele_num
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if(write_dat) then
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do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
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interp_num = interp_num+1
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call apply_periodic(r_interp(:,iatom))
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write(11, '(2i16, 13f23.15)') atom_num+interp_num, type_interp(iatom), r_interp(:,iatom), &
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data_interp(:,iatom)
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end do
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call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp, &
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energy_node(:,:,i), force_node(:,:,:,i), virial_node(:,:,:,i), data_interp)
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else
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do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
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interp_num = interp_num+1
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call apply_periodic(r_interp(:,iatom))
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write(11, '(2i16, 3f23.15)') atom_num+interp_num, type_interp(iatom), r_interp(:,iatom)
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end do
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call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp)
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end if
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end select
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end do
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select case(trim(adjustl(type_ele(i))))
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case('fcc','bcc')
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if(write_dat) then
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do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
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interp_num = interp_num+1
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call apply_periodic(r_interp(:,iatom))
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write(11, '(2i16, 13f23.15)') atom_num+interp_num, type_interp(iatom), r_interp(:,iatom), &
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data_interp(:,iatom)
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end do
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else
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do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
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interp_num = interp_num+1
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call apply_periodic(r_interp(:,iatom))
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write(11, '(2i16, 3f23.15)') atom_num+interp_num, type_interp(iatom), r_interp(:,iatom)
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end do
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end if
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end select
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end do
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end if
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end subroutine write_ldump
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subroutine write_lmpcac(file)
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@ -40,6 +40,7 @@ program main
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call box_init
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call random_seed
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force_overwrite=.false.
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norefine=.false.
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wrap_flag = .false.
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end_mode_arg = 0
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@ -61,6 +62,9 @@ program main
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!This lets us know if we need to wrap atomic positions back into the cell
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case('-wrap')
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wrap_flag=.true.
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case('-norefine')
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norefine=.true.
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case('-set_cac')
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call set_cac(i)
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