From 2fcf97e6969cf0294fe00df263c733ab3139efbb Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 2 Dec 2022 14:16:51 -0800 Subject: [PATCH] more time profiling --- src/mp2_grad/mp2_energy.F | 20 +++++++++++++++++++- 1 file changed, 19 insertions(+), 1 deletion(-) diff --git a/src/mp2_grad/mp2_energy.F b/src/mp2_grad/mp2_energy.F index 309b0cfdf7..1156530570 100644 --- a/src/mp2_grad/mp2_energy.F +++ b/src/mp2_grad/mp2_energy.F @@ -717,6 +717,10 @@ c endif endif call pstat_on(ps_laifock) + if (doprint) then + write(6,111) ' Start laifock', util_wallsec() + call util_flush(6) + end if call mp2_lai_fock_uhf_prepar( $ g_p_ab_a,g_p_ab_b,g_p_ij_a,g_p_ij_b, $ noa,nob,nva,nvb,g_tmpa, g_tmpb,nmo) @@ -725,6 +729,10 @@ c $ noa,nob,nva,nvb,g_lai_a,g_lai_b,rtdb,tol2e_fock) call mp2_lai_fock_uhf_tidy(g_tmpa, g_tmpb) call pstat_off(ps_laifock) + if (doprint) then + write(6,111) ' Done laifock', util_wallsec() + call util_flush(6) + end if c if (omatrix) then call ga_print(g_lai_a) @@ -782,11 +790,20 @@ c if(.not.ga_create(mt_dbl,nmo,nmo,'tot beta dens',nmo,0, $ g_p_tot_b))call errquit( $ 'mp2_energy: ga_create failed',0, GA_ERR) -c +c + if (doprint) then + write(6,111) ' Start make_tot_dens', util_wallsec() + call util_flush(6) + end if + call mp2_make_tot_dens(g_p_ij_a,g_p_ij_b,g_p_ab_a,g_p_ab_b, $ g_rhs,g_p_tot_a,g_p_tot_b,noa,nva,nob,nvb,nbf,nmo, $ int_mb(k_map_a), int_mb(k_map_b), $ g_vecs_a,g_vecs_b,basis,scftype) + if (doprint) then + write(6,111) ' Done make_tot_dens', util_wallsec() + call util_flush(6) + end if c if (otrace) then call mp2_print_trace_norm(g_p_tot_a,'g_p_tot_a',nmo) @@ -931,6 +948,7 @@ c endif c call ga_sync + 111 format(a,' at ', f10.1,'s') c end subroutine mp2_print_trace_norm(g, text, n)