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Fixed ao_ortho_canonical

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This commit is contained in:
Anthony Scemama 2017-07-05 13:00:19 +02:00
parent 3b99dd60aa
commit 676aea2dfd
1 changed files with 3 additions and 3 deletions
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6
src/MO_Basis/ao_ortho_canonical.irp.f
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@ -106,9 +106,9 @@ END_PROVIDER
ao_ortho_canonical_coef(i,i) = 1.d0 ao_ortho_canonical_coef(i,i) = 1.d0
enddo enddo
call ortho_lowdin(ao_overlap,size(ao_overlap,1),ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),ao_num) !call ortho_lowdin(ao_overlap,size(ao_overlap,1),ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),ao_num)
ao_ortho_canonical_num=ao_num !ao_ortho_canonical_num=ao_num
return !return
if (ao_cartesian) then if (ao_cartesian) then