aselimov/CACmb
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Get code working with gfortran

Browse Source
This commit is contained in:
Alex Selimov 2020-10-24 09:53:58 -04:00
parent 3e140df1a9
commit 51079148cc
4 changed files with 69 additions and 57 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
src/Makefile
View File

@ -1,6 +1,7 @@
FC=ifort FC=gfortran
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
FFLAGS=-mcmodel=large -O3 -g
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 OPTIONS=opt_disl.o opt_group.o opt_orient.o opt_delete.o opt_deform.o opt_redef_box.o
OBJECTS=main.o elements.o io.o subroutines.o functions.o atoms.o call_mode.o box.o $(MODES) $(OPTIONS) call_option.o sorts.o OBJECTS=main.o elements.o io.o subroutines.o functions.o atoms.o call_mode.o box.o $(MODES) $(OPTIONS) call_option.o sorts.o

24
src/elements.f90
View File

@ -198,9 +198,11 @@ module elements
!The default size we grow the !The default size we grow the
buffer_size = 1024 buffer_size = 1024
!First check to make sure if it is allocated
if (allocated(size_ele)) then
!Figure out the size of the atom and element arrays !Figure out the size of the atom and element arrays
ele_size = size(size_ele) 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 !Check if we need to grow the ele_size, if so grow all the variables
if ( n+ele_num > size(size_ele)) then if ( n+ele_num > size(size_ele)) then
@ -234,8 +236,13 @@ module elements
temp_ele_real(:,:,:,ele_size+1:) = 0.0_dp temp_ele_real(:,:,:,ele_size+1:) = 0.0_dp
call move_alloc(temp_ele_real, r_node) call move_alloc(temp_ele_real, r_node)
end if end if
else
call alloc_ele_arrays(n,0)
end if
!Now grow atom arrays if needed !Now grow atom arrays if needed
if (allocated(type_atom)) then
atom_size = size(type_atom)
if (m+atom_num > atom_size) then if (m+atom_num > atom_size) then
allocate(temp_int(m+atom_num+buffer_size)) allocate(temp_int(m+atom_num+buffer_size))
temp_int(1:atom_size) = type_atom temp_int(1:atom_size) = type_atom
@ -257,6 +264,9 @@ module elements
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 end if
else
call alloc_ele_arrays(0,m)
end if
end subroutine end subroutine
subroutine add_element(tag, type, size, lat, sbox, r) subroutine add_element(tag, type, size, lat, sbox, r)
@ -669,17 +679,17 @@ module elements
esize = size_ele(ie) esize = size_ele(ie)
select case(iface) select case(iface)
case(1) case(1)
pos = (/ real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp, -10.0_dp**-2.0_dp /) pos = (/ real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp, -10.0_dp**(-2.0_dp) /)
case(2) case(2)
pos = (/ real(esize-1,dp)/2.0_dp, -10.0_dp**-2.0_dp, real(esize-1,dp)/2.0_dp /) pos = (/ real(esize-1,dp)/2.0_dp, -10.0_dp**(-2.0_dp), real(esize-1,dp)/2.0_dp /)
case(3) case(3)
pos = (/ (esize-1)+10.0_dp**-2.0_dp, real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp /) pos = (/ (esize-1)+10.0_dp**(-2.0_dp), real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp /)
case(4) case(4)
pos = (/ real(esize-1,dp)/2.0_dp, (esize-1)+10.0_dp**-2.0_dp, real(esize-1,dp)/2.0_dp /) pos = (/ real(esize-1,dp)/2.0_dp, (esize-1)+10.0_dp**(-2.0_dp), real(esize-1,dp)/2.0_dp /)
case(5) case(5)
pos = (/ -10.0_dp**-2.0_dp, real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp /) pos = (/ -10.0_dp**(-2.0_dp), real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp /)
case(6) case(6)
pos = (/ real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp, (esize-1)+10.0_dp**-2.0_dp /) pos = (/ real(esize-1,dp)/2.0_dp, real(esize-1,dp)/2.0_dp, (esize-1)+10.0_dp**(-2.0_dp) /)
end select end select
!Now transform it to real space and adjust it to the position of the element in the first node. !Now transform it to real space and adjust it to the position of the element in the first node.

3
src/opt_group.f90
View File

@ -824,7 +824,8 @@ module opt_group
!Add the element, for the sbox we just set it to the same sbox that we get the orientation !Add the element, for the sbox we just set it to the same sbox that we get the orientation
!from. In this case it is from the sbox of the first atom in the group. !from. In this case it is from the sbox of the first atom in the group.
new_ele = new_ele+1 new_ele = new_ele+1
call add_element(0,remesh_ele_type, working_esize, ilat, sbox_atom(atom_index(1)),r_new_node) call add_element(0,remesh_ele_type, working_esize, ilat, &
sbox_atom(atom_index(1)),r_new_node)
end if end if
end if end if