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Added basic basis functionality to code

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This commit is contained in:
Alex Selimov 2020-05-19 16:16:26 -04:00
parent ffbe83f2f5
commit 32ab5a6058
3 changed files with 24 additions and 25 deletions
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2
src/io.f90
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@ -161,7 +161,7 @@ module io
!Calculate total atom number
write_num = atom_num
do i = 1,ele_num
if(type_ele(i) == 'fcc') write_num = write_num + size_ele(i)**3
if(type_ele(i) == 'fcc') write_num = write_num + basisnum(lat_ele(i))*size_ele(i)**3
end do
!Write total number of atoms + elements
write(11, '(i16, a)') write_num, ' atoms'