PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-19 04:22:32 +01:00
Code Releases Activity

Fixed cholesky for tiny thresholds

Browse Source
This commit is contained in:
Anthony Scemama 2023-07-10 23:32:05 +02:00
parent 44956060e7
commit b4a2e9bd76
1 changed files with 9 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/ao_two_e_ints/cholesky.irp.f
View File

@ -134,13 +134,10 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
i = 0 i = 0
! 5. ! 5.
do while (Dmax > tau) do while ( (Dmax > tau).and.(rank < ndim) )
! a. ! a.
i = i+1 i = i+1
logical :: memory_ok
memory_ok = .False.
s = 0.1d0 s = 0.1d0
! Inrease s until the arrays fit in memory ! Inrease s until the arrays fit in memory
@ -153,6 +150,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
nq=0 nq=0
LDmap = 0 LDmap = 0
DLmap = 0 DLmap = 0
Dset_rev = 0
do p=1,np do p=1,np
if ( D(Lset(p)) > Dmin ) then if ( D(Lset(p)) > Dmin ) then
nq = nq+1 nq = nq+1
@ -381,7 +379,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
deallocate(Ltmp_q, stat=ierr) deallocate(Ltmp_q, stat=ierr)
! i. ! i.
N = N+j N = rank
! j. ! j.
Dmax = D(Lset(1)) Dmax = D(Lset(1))