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Fixed t_DMC

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Anthony Scemama 2021-05-24 16:05:38 +02:00
parent 8ac9bcb963
commit 216ddc4351
1 changed files with 1 additions and 1 deletions
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src/PROPERTIES/properties_energy.irp.f
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@ -252,7 +252,7 @@ BEGIN_PROVIDER [ double precision, E_loc ]
enddo enddo
! Avoid divergence of E_loc and population explosion ! Avoid divergence of E_loc and population explosion
if (do_pseudo .and. qmc_method == 'DMC' ) then if (do_pseudo .and. (qmc_method == t_DMC) ) 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 + delta_e * dexp(-dabs(delta_e)*time_step_sq) E_loc = E_ref + delta_e * dexp(-dabs(delta_e)*time_step_sq)