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Add norefine option

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development
Alex Selimov 4 years ago
parent db8428113d
commit 7a39612164
3 changed files with 65 additions and 31 deletions
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2
src/caller.f90
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@ -58,6 +58,8 @@ module caller
arg_pos = arg_pos + 1 arg_pos = arg_pos + 1
case('-wrap') case('-wrap')
arg_pos = arg_pos + 1 arg_pos = arg_pos + 1
case('-norefine')
arg_pos = arg_pos + 1
case('-orient') case('-orient')
call orient_opt(arg_pos) call orient_opt(arg_pos)
case('-unorient') case('-unorient')

90
src/io.f90
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@ -10,7 +10,7 @@ module io
integer :: outfilenum = 0, infilenum = 0 integer :: outfilenum = 0, infilenum = 0
character(len=100) :: outfiles(100), infiles(100), in_lattice_type='' character(len=100) :: outfiles(100), infiles(100), in_lattice_type=''
logical :: force_overwrite logical :: force_overwrite, norefine
real(kind=dp) :: in_lapa=0.0 real(kind=dp) :: in_lapa=0.0
public public
contains contains
@ -33,7 +33,7 @@ module io
temp_outfile = filename temp_outfile = filename
end if end if
!Infinite loop which only exists if user provides valid filetype !Infinite loop which only exits if user provides valid filetype
overwrite = 'r' overwrite = 'r'
do while(.true.) do while(.true.)
@ -225,7 +225,7 @@ module io
subroutine write_ldump(file) subroutine write_ldump(file)
!This subroutine will only work if element data is defined !This subroutine will only work if element data is defined
character(len = *), intent(in) :: file character(len = *), intent(in) :: file
integer :: write_num, i, iatom integer :: write_num, i, iatom, ibasis, inod
logical :: write_dat logical :: write_dat
integer :: type_interp(max_basisnum*max_esize**3), interp_num integer :: type_interp(max_basisnum*max_esize**3), interp_num
real(kind=dp) :: r_interp(3, max_basisnum*max_esize**3), data_interp(10, max_basisnum*max_esize**3) real(kind=dp) :: r_interp(3, max_basisnum*max_esize**3), data_interp(10, max_basisnum*max_esize**3)
@ -246,10 +246,17 @@ module io
!Calculate total atom number !Calculate total atom number
write_num = atom_num write_num = atom_num
do i = 1,ele_num if(norefine)then
if(type_ele(i) == 'fcc') write_num = write_num + size_ele(i)**3 do i =1, ele_num
if(type_ele(i) == 'bcc') write_num = write_num + size_ele(i)**3 write_num = write_num + 8*basisnum(lat_ele(i))
end do end do
else
do i = 1,ele_num
if(type_ele(i) == 'fcc') write_num = write_num + size_ele(i)**3
if(type_ele(i) == 'bcc') write_num = write_num + size_ele(i)**3
end do
end if
!Write total number of atoms !Write total number of atoms
write(11,2) write_num write(11,2) write_num
!Write box information !Write box information
@ -274,33 +281,54 @@ module io
end do end do
end if end if
!Write refined element atomic positions !If we have the norefine flag then just write the nodal data points
interp_num = 0
do i = 1, ele_num if(norefine) then
if(write_dat) then interp_num = 0
call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp, & do i =1, ele_num
energy_node(:,:,i), force_node(:,:,:,i), virial_node(:,:,:,i), data_interp) do inod =1, ng_node(lat_ele(i))
else do ibasis=1, basisnum(lat_ele(i))
call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp) if(write_dat) then
end if write(11, '(2i16, 13f23.15)') atom_num+interp_num, basis_type(ibasis,lat_ele(i)), &
select case(trim(adjustl(type_ele(i)))) r_node(:, ibasis, inod, i), energy_node(ibasis,inod,i), force_node(:, ibasis, inod, i), &
case('fcc','bcc') virial_node(:, ibasis, inod, i)
if(write_dat) then else
do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
interp_num = interp_num+1 write(11, '(2i16, 3f23.15)') atom_num+interp_num, basis_type(ibasis,lat_ele(i)), &
call apply_periodic(r_interp(:,iatom)) r_node(:, ibasis, inod, i)
write(11, '(2i16, 13f23.15)') atom_num+interp_num, type_interp(iatom), r_interp(:,iatom), & end if
data_interp(:,iatom) interp_num = interp_num +1
end do end do
end do
end do
else
interp_num = 0
do i = 1, ele_num
if(write_dat) then
call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp, &
energy_node(:,:,i), force_node(:,:,:,i), virial_node(:,:,:,i), data_interp)
else else
do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3 call interpolate_atoms(type_ele(i), size_ele(i), lat_ele(i), r_node(:,:,:,i), type_interp, r_interp)
interp_num = interp_num+1
call apply_periodic(r_interp(:,iatom))
write(11, '(2i16, 3f23.15)') atom_num+interp_num, type_interp(iatom), r_interp(:,iatom)
end do
end if end if
end select select case(trim(adjustl(type_ele(i))))
end do case('fcc','bcc')
if(write_dat) then
do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
interp_num = interp_num+1
call apply_periodic(r_interp(:,iatom))
write(11, '(2i16, 13f23.15)') atom_num+interp_num, type_interp(iatom), r_interp(:,iatom), &
data_interp(:,iatom)
end do
else
do iatom = 1, basisnum(lat_ele(i))*size_ele(i)**3
interp_num = interp_num+1
call apply_periodic(r_interp(:,iatom))
write(11, '(2i16, 3f23.15)') atom_num+interp_num, type_interp(iatom), r_interp(:,iatom)
end do
end if
end select
end do
end if
end subroutine write_ldump end subroutine write_ldump
subroutine write_lmpcac(file) subroutine write_lmpcac(file)

4
src/main.f90
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@ -40,6 +40,7 @@ program main
call box_init call box_init
call random_seed call random_seed
force_overwrite=.false. force_overwrite=.false.
norefine=.false.
wrap_flag = .false. wrap_flag = .false.
end_mode_arg = 0 end_mode_arg = 0
@ -61,6 +62,9 @@ program main
!This lets us know if we need to wrap atomic positions back into the cell !This lets us know if we need to wrap atomic positions back into the cell
case('-wrap') case('-wrap')
wrap_flag=.true. wrap_flag=.true.
case('-norefine')
norefine=.true.
case('-set_cac') case('-set_cac')
call set_cac(i) call set_cac(i)

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