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Added delete option with delete overlap command

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This commit is contained in:
Alex Selimov 2020-02-06 11:18:42 -05:00
parent 92671ea0b2
commit a1a506e17d
2 changed files with 13 additions and 7 deletions
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6
src/Makefile
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@ -1,8 +1,8 @@
FC=ifort
FFLAGS=-mcmodel=large -g -O0 -stand f08 -fpe0 -traceback -check bounds,uninit -warn all -implicitnone -no-wrap-margin
#FFLAGS=-mcmodel=large -Ofast -no-wrap-margin
FFLAGS=-mcmodel=large -g -O0 -stand f08 -fpe0 -traceback -check bounds,uninit -warn all -implicitnone -no-wrap-margin -heap-arrays
#FFLAGS=-mcmodel=large -Ofast -no-wrap-margin -heap-arrays
MODES=mode_create.o mode_merge.o mode_convert.o
OPTIONS=opt_disl.o opt_group.o opt_orient.o opt_delete.o
OPTIONS=opt_disl.o opt_group.o opt_orient.o opt_delete.o
OBJECTS=main.o elements.o io.o subroutines.o functions.o atoms.o call_mode.o box.o $(MODES) $(OPTIONS) call_option.o
.SUFFIXES:

14
src/opt_delete.f90
View File

@ -21,6 +21,8 @@ module opt_delete
call parse_delete(arg_pos)
print *, atom_num
if (rc_off > 0.0_dp) call delete_overlap
end subroutine run_delete
@ -41,7 +43,6 @@ module opt_delete
arg_pos=arg_pos + 1
call get_command_argument(arg_pos, textholder, arg_len)
if(arg_len==0) stop "Missing argument to delete overlap command"
print *, textholder
read(textholder, *) rc_off
case default
print *, "Command ", trim(adjustl(textholder)), " is not accepted for option delete"
@ -57,12 +58,17 @@ module opt_delete
integer :: i, c(3), ci, cj, ck, num_nei, nei, delete_num
integer, dimension(atom_num) :: for_delete
integer, dimension(3,atom_num) :: which_cell
!These are the variables containing the cell list information
integer, dimension(3) :: cell_num
integer, allocatable :: num_in_cell(:,:,:)
integer, allocatable :: num_in_cell(:,:,:), which_cell(:,:)
integer, allocatable :: cell_list(:,:,:,:)
allocate(which_cell(3,atom_num))
print *, atom_num
print *, for_delete(atom_num)
print *, which_cell(1,1)
!First pass the atom list and atom num to the algorithm which builds the cell list
call build_cell_list(atom_num, r_atom, rc_off, cell_num, num_in_cell, cell_list, which_cell)
@ -122,4 +128,4 @@ module opt_delete
!Now delete all the atoms
call delete_atoms(delete_num, for_delete(1:delete_num))
end subroutine delete_overlap
end module opt_delete
end module opt_delete