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fixed termination bug in cholesky for small basis

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eginer 2024-09-09 11:49:19 +02:00
parent 869efdd077
commit 316d81e8cf
1 changed files with 8 additions and 4 deletions
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12
src/ao_two_e_ints/cholesky.irp.f
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@ -73,7 +73,7 @@ END_PROVIDER
integer, external :: getUnitAndOpen integer, external :: getUnitAndOpen
integer :: iunit, ierr integer :: iunit, ierr
ndim8 = ao_num*ao_num*1_8 ndim8 = ao_num*ao_num*1_8+1
double precision :: wall0,wall1 double precision :: wall0,wall1
type(c_ptr) :: c_pointer(2) type(c_ptr) :: c_pointer(2)
@ -143,19 +143,21 @@ END_PROVIDER
if (do_direct_integrals) then if (do_direct_integrals) then
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,21) !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,21)
do i8=ndim8,1,-1 do i8=ndim8-1,1,-1
D(i8) = ao_two_e_integral(addr1(i8), addr2(i8), & D(i8) = ao_two_e_integral(addr1(i8), addr2(i8), &
addr1(i8), addr2(i8)) addr1(i8), addr2(i8))
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
else else
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,21) !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,21)
do i8=ndim8,1,-1 do i8=ndim8-1,1,-1
D(i8) = get_ao_two_e_integral(addr1(i8), addr1(i8), & D(i8) = get_ao_two_e_integral(addr1(i8), addr1(i8), &
addr2(i8), addr2(i8), ao_integrals_map) addr2(i8), addr2(i8), ao_integrals_map)
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
endif endif
! Just to guarentee termination
D(ndim8) = 0.d0
D_sorted(:) = -D(:) D_sorted(:) = -D(:)
call dsort_noidx_big(D_sorted,ndim8) call dsort_noidx_big(D_sorted,ndim8)
@ -203,6 +205,7 @@ END_PROVIDER
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)
@ -314,9 +317,10 @@ END_PROVIDER
! g. ! g.
iblock = 0 iblock = 0
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