From ff59e9efcc2ab1e4ffaa352e86bbb14491ce1531 Mon Sep 17 00:00:00 2001 From: eginer Date: Sun, 2 Jun 2024 19:16:56 +0200 Subject: [PATCH] added print in src/ao_two_e_ints/cholesky.irp.f --- src/ao_two_e_ints/cholesky.irp.f | 4 ++++ src/mu_of_r/f_hf_cholesky.irp.f | 6 +++--- 2 files changed, 7 insertions(+), 3 deletions(-) diff --git a/src/ao_two_e_ints/cholesky.irp.f b/src/ao_two_e_ints/cholesky.irp.f index 5fbd166c..1d8b8948 100644 --- a/src/ao_two_e_ints/cholesky.irp.f +++ b/src/ao_two_e_ints/cholesky.irp.f @@ -51,7 +51,9 @@ END_PROVIDER integer, external :: getUnitAndOpen integer :: iunit + double precision :: wall0,wall1 + call wall_time(wall0) ndim = ao_num*ao_num deallocate(cholesky_ao) @@ -409,6 +411,8 @@ 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