diff --git a/src/ao_two_e_ints/cholesky.irp.f b/src/ao_two_e_ints/cholesky.irp.f index 3d0baa48..b98dfd5b 100644 --- a/src/ao_two_e_ints/cholesky.irp.f +++ b/src/ao_two_e_ints/cholesky.irp.f @@ -59,6 +59,9 @@ END_PROVIDER integer :: iunit, ierr ndim8 = ao_num*ao_num*1_8 + double precision :: wall0,wall1 + + call wall_time(wall0) deallocate(cholesky_ao) @@ -496,6 +499,8 @@ END_PROVIDER print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)' print *, '' + call wall_time(wall1) + print*,'Time to provide AO cholesky vectors = ',wall1-wall0 END_PROVIDER diff --git a/src/mu_of_r/f_hf_cholesky.irp.f b/src/mu_of_r/f_hf_cholesky.irp.f index 472abb1c..5dd69eb6 100644 --- a/src/mu_of_r/f_hf_cholesky.irp.f +++ b/src/mu_of_r/f_hf_cholesky.irp.f @@ -220,10 +220,10 @@ BEGIN_PROVIDER [ double precision, f_hf_cholesky_sparse, (n_points_final_grid)] if(dabs(mo_i_r1).lt.thresh_1)cycle do mm = 1, n_basis_orb ! electron 1 m = list_basis(mm) - mo_b_r1 = mos_in_r_array_omp(m,ipoint) - if(dabs(mo_i_r1*mo_b_r1).lt.thresh_2)cycle + mo_b_r1 = mos_in_r_array_omp(m,ipoint)*mo_i_r1 + if(dabs(mo_b_r1).lt.thresh_2)cycle do p = 1, cholesky_mo_num - accu_vec(p) = accu_vec(p) + mo_i_r1 * mo_b_r1 * cholesky_mo_transp(p,m,i) + accu_vec(p) = accu_vec(p) + mo_b_r1 * cholesky_mo_transp(p,m,i) enddo enddo enddo