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Added fixes to redef_box and to writing pycac restart files

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This commit is contained in:
Alex Selimov 2020-11-19 13:57:57 -05:00
parent 0620a07847
commit f92e80f9db
5 changed files with 22 additions and 11 deletions
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7
src/io.f90
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@ -379,7 +379,7 @@ module io
!NOTE: This code doesn't work for arbitrary number of basis atoms per node. It assumes that the
!each element has only 1 atom type at the node.
character(len=100), intent(in) :: file
integer :: interp_max, i, j, inod, ibasis, ip, unique_index(50), unique_size(50), unique_num, &
integer :: interp_max, i, j, inod, ibasis, ip, unique_index(50), unique_size(50), unique_type(50), unique_num, &
etype
real(kind=dp) :: box_vec(3)
@ -426,6 +426,7 @@ module io
unique_num = unique_num + 1
unique_index(unique_num) = i
unique_size(unique_num) = size_ele(i)
unique_type(unique_num) = lat_ele(i)
end do eleloop
!Calculate the max number of atoms per element
@ -486,7 +487,7 @@ module io
do i = 1, ele_num
!Figure out the ele type
do j = 1, unique_num
if ( unique_size(j) == size_ele(i)) then
if ( (unique_size(j) == size_ele(i)).and.(unique_type(j) == lat_ele(i))) then
etype = j
exit
endif
@ -670,7 +671,7 @@ module io
temp_box_bd(2*i-1) = temp_box_bd(2*i-1) + newdisplace(i)
temp_box_bd(2*i) = temp_box_bd(2*i) + newdisplace(i)
end do
call grow_box(temp_box_bd)
!Read in the number of sub_boxes and allocate the variables
read(11, *) n