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mirror of https://github.com/QuantumPackage/qp2.git synced 2025-04-25 17:54:44 +02:00

Fix Cholesky H2O 6-31G

This commit is contained in:
Anthony Scemama 2025-01-27 13:29:42 +01:00
parent 081df88585
commit d102c0f54f

View File

@ -194,14 +194,11 @@ END_PROVIDER
+ (np+1)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
! call check_mem(mem)
! 5.
do while ( (Dmax > tau).and.(np > 0) )
! a.
i = i+1
block_size = max(N,24)
! Determine nq so that Delta fits in memory
@ -308,6 +305,8 @@ END_PROVIDER
Qmax = max(Qmax, D(Dset(q)))
enddo
if (Qmax <= Dmin) exit
! g.
iblock = 0