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Avoid pseudo explosion

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Anthony Scemama 2020-05-26 01:46:14 +02:00
parent 9b191eaa7b
commit b837d4f346
1 changed files with 30 additions and 30 deletions
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src/PROPERTIES/properties_energy.irp.f
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@ -251,13 +251,13 @@ BEGIN_PROVIDER [ double precision, E_loc ]
E_loc += E_kin_elec(i) + E_pot_elec(i) E_loc += E_kin_elec(i) + E_pot_elec(i)
enddo enddo
! ! Avoid divergence of E_loc ! Avoid divergence of E_loc and population explosion
! if (qmc_method == t_DMC) then if (do_pseudo) then
! double precision :: delta_e double precision :: delta_e
! delta_e = E_loc-E_ref ! delta_e = E_loc-E_ref
! E_loc = E_ref + erf(1.d0/(time_step*delta_e*time_step*delta_e)) * delta_e ! E_loc = E_ref + erf(delta_e*time_step_sq)/time_step_sq
! endif E_loc = max(2.d0*E_ref, E_loc)
endif
E_loc_min = min(E_loc,E_loc_min) E_loc_min = min(E_loc,E_loc_min)
E_loc_max = max(E_loc,E_loc_max) E_loc_max = max(E_loc,E_loc_max)
SOFT_TOUCH E_loc_min E_loc_max SOFT_TOUCH E_loc_min E_loc_max