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Alex Selimov 2020-10-27 10:09:13 -04:00
commit fa38875296
2 changed files with 59 additions and 49 deletions
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6
src/Makefile
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@ -1,12 +1,12 @@
FC=gfortran FC=ifort
#Ifort flags #Ifort flags
#FFLAGS=-mcmodel=large -g -O0 -stand f08 -fpe0 -traceback -check bounds,uninit -warn all -implicitnone -no-wrap-margin -heap-arrays #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 FFLAGS=-mcmodel=large -Ofast -no-wrap-margin -heap-arrays
#gfortran flags #gfortran flags
#FFLAGS=-mcmodel=large -O3 -g #FFLAGS=-mcmodel=large -O3 -g
FFLAGS=-mcmodel=large -O0 -g -fbacktrace -fcheck=all #FFLAGS=-mcmodel=large -O0 -g -fbacktrace -fcheck=all
MODES=mode_create.o mode_merge.o mode_convert.o MODES=mode_create.o mode_merge.o mode_convert.o
OPTIONS=opt_disl.o opt_group.o opt_orient.o opt_delete.o opt_deform.o opt_redef_box.o opt_slip_plane.o OPTIONS=opt_disl.o opt_group.o opt_orient.o opt_delete.o opt_deform.o opt_redef_box.o opt_slip_plane.o

100
src/elements.f90
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@ -198,64 +198,74 @@ module elements
!The default size we grow the !The default size we grow the
buffer_size = 1024 buffer_size = 1024
!Figure out the size of the atom and element arrays
ele_size = size(size_ele)
atom_size = size(type_atom)
!Check if we need to grow the ele_size, if so grow all the variables !First check to make sure if it is allocated
if ( n+ele_num > size(size_ele)) then if (allocated(size_ele)) then
!Figure out the size of the atom and element arrays
ele_size = size(size_ele)
allocate(temp_int(n+ele_num+buffer_size)) !Check if we need to grow the ele_size, if so grow all the variables
temp_int(1:ele_size) = lat_ele if ( n+ele_size > size(size_ele)) then
temp_int(ele_size+1:) = 0
call move_alloc(temp_int, lat_ele)
allocate(temp_int(n+ele_num+buffer_size)) allocate(temp_int(n+ele_size+buffer_size))
temp_int(1:ele_size) = tag_ele(1:ele_size) temp_int(1:ele_size) = lat_ele
temp_int(ele_size+1:) = 0 temp_int(ele_size+1:) = 0
call move_alloc(temp_int, tag_ele) call move_alloc(temp_int, lat_ele)
allocate(temp_int(n+ele_num+buffer_size)) allocate(temp_int(n+ele_size+buffer_size))
temp_int(1:ele_size) = size_ele(1:ele_size) temp_int(1:ele_size) = tag_ele
temp_int(ele_size+1:) = 0 temp_int(ele_size+1:) = 0
call move_alloc(temp_int, size_ele) call move_alloc(temp_int, tag_ele)
allocate(temp_int(n+ele_num+buffer_size)) allocate(temp_int(n+ele_size+buffer_size))
temp_int(1:ele_size) = lat_ele(1:ele_size) temp_int(1:ele_size) = size_ele
temp_int(ele_size+1:) = 0 temp_int(ele_size+1:) = 0
call move_alloc(temp_int, sbox_ele) call move_alloc(temp_int, size_ele)
allocate(char_temp(n+ele_num+buffer_size)) allocate(temp_int(n+ele_size+buffer_size))
char_temp(1:ele_size) = type_ele temp_int(1:ele_size) = sbox_ele(1:ele_size)
call move_alloc(char_temp, type_ele) temp_int(ele_size+1:) = 0
call move_alloc(temp_int, sbox_ele)
allocate(temp_ele_real(3, max_basisnum, max_ng_node, n+ele_num+buffer_size)) allocate(char_temp(n+ele_size+buffer_size))
temp_ele_real(:,:,:,1:ele_size) = r_node char_temp(1:ele_size) = type_ele(1:ele_size)
temp_ele_real(:,:,:,ele_size+1:) = 0.0_dp call move_alloc(char_temp, type_ele)
call move_alloc(temp_ele_real, r_node)
allocate(temp_ele_real(3, max_basisnum, max_ng_node, n+ele_size+buffer_size))
temp_ele_real(:,:,:,1:ele_size) = r_node(:,:,:,1:ele_size)
temp_ele_real(:,:,:,ele_size+1:) = 0.0_dp
call move_alloc(temp_ele_real, r_node)
end if
else
call alloc_ele_arrays(n,0)
end if end if
!Now grow atom arrays if needed !Now grow atom arrays if needed
if (m+atom_num > atom_size) then if (allocated(type_atom)) then
allocate(temp_int(m+atom_num+buffer_size)) atom_size = size(type_atom)
temp_int(1:atom_size) = type_atom if (m+atom_num > atom_size) then
temp_int(atom_size+1:) = 0 allocate(temp_int(m+atom_size+buffer_size))
call move_alloc(temp_int, type_atom) temp_int(1:atom_size) = type_atom
temp_int(atom_size+1:) = 0
call move_alloc(temp_int, type_atom)
allocate(temp_int(m+atom_num+buffer_size)) allocate(temp_int(m+atom_size+buffer_size))
temp_int(1:atom_size) = tag_atom temp_int(1:atom_size) = tag_atom
temp_int(atom_size+1:) = 0 temp_int(atom_size+1:) = 0
call move_alloc(temp_int, tag_atom) call move_alloc(temp_int, tag_atom)
allocate(temp_int(m+atom_num+buffer_size)) allocate(temp_int(m+atom_size+buffer_size))
temp_int(1:atom_size) = sbox_atom temp_int(1:atom_size) = sbox_atom
temp_int(atom_size+1:) = 0 temp_int(atom_size+1:) = 0
call move_alloc(temp_int, sbox_atom) call move_alloc(temp_int, sbox_atom)
allocate(temp_real(3,m+atom_num+buffer_size)) allocate(temp_real(3,m+atom_size+buffer_size))
temp_real(:,1:atom_size) = r_atom temp_real(:,1:atom_size) = r_atom
temp_real(:, atom_size+1:) = 0.0_dp temp_real(:, atom_size+1:) = 0.0_dp
call move_alloc(temp_real, r_atom) call move_alloc(temp_real, r_atom)
end if
else
call alloc_ele_arrays(0,m)
end if end if
end subroutine end subroutine