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fixed bug in Cholesky when too small basis are used

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eginer 2025-04-11 11:18:42 +02:00
parent 29603f9d91
commit c9de28b903
1 changed files with 2 additions and 2 deletions
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src/ao_two_e_ints/cholesky.irp.f
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@ -305,7 +305,7 @@ END_PROVIDER
Qmax = max(Qmax, D(Dset(q))) Qmax = max(Qmax, D(Dset(q)))
enddo enddo
if (Qmax <= Dmin) exit if (Qmax < Dmin) exit
! g. ! g.
@ -313,7 +313,7 @@ END_PROVIDER
do j=1,nq do j=1,nq
if ( (Qmax <= Dmin).or.(N+j*1_8 > ndim8) ) exit if ( (Qmax < Dmin).or.(N+j*1_8 > ndim8) ) exit
! i. ! i.
rank = N+j rank = N+j