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Added tags to the element and atom arrays

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This commit is contained in:
Alex Selimov 2020-06-29 18:51:01 -04:00
parent de15d0f8ae
commit a47c384a3f
5 changed files with 54 additions and 26 deletions
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6
src/mode_create.f90
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@ -109,7 +109,7 @@ module mode_create
box_bd(2*i) = maxval(r_node_temp(i,:,:))+10.0_dp**-6.0_dp
box_bd(2*i-1) = minval(r_node_temp(i,:,:)) - 10.0_dp**-6.0_dp
end do
call add_element(element_type, esize, 1, 1, r_node_temp)
call add_element(0,element_type, esize, 1, 1, r_node_temp)
end if
!If we passed the dup_flag or dim_flag then we have to convert the lattice points and add them to the atom/element arrays
@ -136,7 +136,7 @@ module mode_create
if(lat_atom_num > 0) then
do i = 1, lat_atom_num
do ibasis = 1, basisnum(1)
call add_atom(basis_type(ibasis, 1), 1, (r_atom_lat(:,i)*lattice_parameter)+basis_pos(:,ibasis))
call add_atom(0,basis_type(ibasis, 1), 1, (r_atom_lat(:,i)*lattice_parameter)+basis_pos(:,ibasis))
end do
end do
deallocate(r_atom_lat)
@ -150,7 +150,7 @@ module mode_create
end do
end do
call add_element(element_type, elat(i), 1, 1, r_node_temp)
call add_element(0,element_type, elat(i), 1, 1, r_node_temp)
end do
end if
end if