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Fix bug with non-continuous active MOs and deleted

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This commit is contained in:
Anthony Scemama 2021-06-01 11:33:39 +02:00
parent e751901fa8
commit 65e124380a
1 changed files with 1 additions and 3 deletions
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src/bitmask/bitmasks.irp.f
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@ -27,9 +27,7 @@ BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
full_ijkl_bitmask(j) = 0_bit_kind full_ijkl_bitmask(j) = 0_bit_kind
do i=0,bit_kind_size-1 do i=0,bit_kind_size-1
k=k+1 k=k+1
if (mo_class(k) /= 'Deleted') then
full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i) full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i)
endif
if (k == mo_num) exit if (k == mo_num) exit
enddo enddo
enddo enddo