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Fix Cholesky H2O 6-31G

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This commit is contained in:
Anthony Scemama 2025-01-27 13:29:42 +01:00
parent 081df88585
commit d102c0f54f
1 changed files with 2 additions and 3 deletions
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5
src/ao_two_e_ints/cholesky.irp.f
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@ -194,14 +194,11 @@ END_PROVIDER
+ (np+1)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size) + (np+1)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
! call check_mem(mem) ! call check_mem(mem)
! 5. ! 5.
do while ( (Dmax > tau).and.(np > 0) ) do while ( (Dmax > tau).and.(np > 0) )
! a. ! a.
i = i+1 i = i+1
block_size = max(N,24) block_size = max(N,24)
! Determine nq so that Delta fits in memory ! Determine nq so that Delta fits in memory
@ -308,6 +305,8 @@ END_PROVIDER
Qmax = max(Qmax, D(Dset(q))) Qmax = max(Qmax, D(Dset(q)))
enddo enddo
if (Qmax <= Dmin) exit
! g. ! g.
iblock = 0 iblock = 0