aselimov/cacmb
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

Working version of CACmb capable of building simple models for lammpsCAC

Browse source
This commit is contained in:
Alex Selimov 2020-01-13 20:12:46 -05:00
parent d09ebfa7e0
commit fbae3a1594
6 changed files with 41 additions and 68 deletions
Download patch file Download diff file Expand all files Collapse all files

18
src/mode_create.f90
View file

@ -91,20 +91,6 @@ module mode_create
end do
else
if(lmpcac) then
do inod = 1, 8
do i = 1,3
if(is_equal(cubic_cell(i, inod),0.0_dp)) then
adjustVar(i,inod) = -0.5_dp
else
adjustVar(i, inod) = 0.5_dp
end if
end do
end do
else
adjustVar(:,:)=0.0_dp
end if
call cell_init(lattice_parameter, esize, element_type, orient, cell_mat)
!If the user doesn't pass any build instructions than we just put the cell mat into the element_array
call alloc_ele_arrays(1,0)
@ -333,6 +319,8 @@ module mode_create
end if
end do
end do
adjustVar(:,1:8) = matmul(orient,matmul(fcc_mat,adjustVar(:,1:8)))
else
adjustVar(:,:)=0.0_dp
end if
@ -465,7 +453,7 @@ module mode_create
end do
if(all(node_in_bd)) then
lat_ele_num = lat_ele_num+1
lat_ele_num = lat_ele_num+1
do inod = 1, 8
r_lat(:,inod,lat_ele_num) = temp_nodes(:,1,inod) + adjustVar(:,inod)
end do