LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-30 15:15:38 +01:00
Code Releases Activity

Fix bug with non-continuous active MOs and deleted

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/bitmask/bitmasks.irp.f
View File

@ -27,9 +27,7 @@ BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
full_ijkl_bitmask(j) = 0_bit_kind
do i=0,bit_kind_size-1
k=k+1
if (mo_class(k) /= 'Deleted') then
full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i)
endif
if (k == mo_num) exit
enddo
enddo