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more time profiling

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edoapra 2022-12-02 14:16:51 -08:00
parent a0f6fcbb23
commit 2fcf97e696
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1 changed files with 19 additions and 1 deletions
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20
src/mp2_grad/mp2_energy.F
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@ -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)