diff --git a/src/Makefile b/src/Makefile index a036149..9a3fced 100644 --- a/src/Makefile +++ b/src/Makefile @@ -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: diff --git a/src/opt_delete.f90 b/src/opt_delete.f90 index 89123fc..6475c75 100644 --- a/src/opt_delete.f90 +++ b/src/opt_delete.f90 @@ -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 \ No newline at end of file +end module opt_delete